<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.32046"
                        y3="-1.12559"
                        z3="-1.36834"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.28259"
                        y3="1.29496"
                        z3="-0.4089"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.36799"
                        y3="0.8151"
                        z3="-0.59021"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.63188"
                        y3="-0.32462"
                        z3="1.18954"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.07531"
                        y3="1.36649"
                        z3="0.3858"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.24405"
                        y3="-0.61478"
                        z3="0.49206"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.03941"
                        y3="0.36317"
                        z3="0.74295"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.84449"
                        y3="-0.99788"
                        z3="0.82756"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.89765"
                        y3="0.28303"
                        z3="-0.28582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.25233"
                        y3="-2.04434"
                        z3="-0.11183"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.46242"
                        y3="0.0652"
                        z3="0.37108"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.31174"
                        y3="0.74248"
                        z3="0.05592"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.60491"
                        y3="0.05578"
                        z3="-0.65386"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.94061"
                        y3="-0.08028"
                        z3="0.00161"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.06885"
                        y3="0.41403"
                        z3="-0.52675"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.35975"
                        y3="0.23049"
                        z3="0.14735"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.64274"
                        y3="0.62893"
                        z3="1.75641"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.84316"
                        y3="-1.37516"
                        z3="1.88264"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.86743"
                        y3="1.19297"
                        z3="-0.93283"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.01642"
                        y3="-2.66673"
                        z3="-0.61453"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.58603"
                        y3="-2.74631"
                        z3="0.42336"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.46858"
                        y3="-0.88172"
                        z3="0.95009"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.64568"
                        y3="0.87179"
                        z3="1.1145"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.8046"
                        y3="2.23027"
                        z3="-0.06973"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.84415"
                        y3="-1.30139"
                        z3="0.04446"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.47446"
                        y3="-0.79581"
                        z3="-1.36603"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.56038"
                        y3="0.9665"
                        z3="-1.28836"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.96044"
                        y3="-0.6331"
                        z3="0.95036"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.10766"
                        y3="0.96978"
                        z3="-1.4670"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.25945"
                        y3="0.70978"
                        z3="-0.1618"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C10H14N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</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/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9,11-13H,1,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,15,10,8,9,16,7,12,6,5,3,4,2,1/CRV:2.3,4.3,8.3,10.3,14.1,15.1/rA:30SO1OO1NNCCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s2s5s6;s11;s13;s14;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s13;s13;s14;s15;s3;/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-15640.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=000278169.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278169</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 16 14 14 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">9 10 12 16 30 16 7 12 24 8 12 25 8 9 17 10 18 11 19 20 21 13 22 23 14 26 27 15 28 16 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8262 1.8142 1.2099 1.3792 0.9947 1.2118 1.4857 1.4237 1.0134 1.4893 1.4272 1.0158 1.5836 1.539 1.1203 1.5258 1.1205 1.526 1.1169 1.1063 1.106 1.5349 1.1099 1.1121 1.4941 1.1178 1.1108 1.3403 1.0982 1.4678 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 16 7 7 12 8 8 12 5 5 5 8 8 9 6 6 6 7 7 10 1 1 1 7 7 11 1 1 1 8 8 20 9 9 9 13 13 22 2 2 5 11 11 11 14 14 26 13 13 15 14 14 16 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">10 30 12 24 24 12 25 25 8 9 17 9 17 17 7 10 18 10 18 18 7 11 19 11 19 19 8 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 26 27 26 27 27 15 28 28 16 29 29 4 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">95.6816 112.3317 111.4223 119.8305 120.0951 110.9795 118.7204 118.6926 103.8149 113.0643 107.7065 111.6011 109.606 110.7563 104.1598 113.7298 107.4483 111.0539 109.8217 110.3851 105.3467 110.5739 106.9348 112.3894 111.4008 109.9706 106.1663 108.9632 110.3121 113.4249 111.789 106.195 112.1371 110.5662 109.3344 109.8152 109.1575 105.6118 125.8557 126.1366 107.7469 111.9035 110.0759 110.2766 108.3286 111.1666 104.8338 123.0947 116.1669 120.7291 120.875 123.8188 115.3062 119.3358 110.14 130.5241</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">10 10 10 9 9 9 30 30 12 12 12 24 24 24 7 7 24 24 12 12 12 25 25 25 8 8 25 25 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 6 6 6 7 7 7 18 18 18 1 1 1 7 7 7 19 19 19 9 9 9 22 22 22 23 23 23 11 11 26 26 27 27 13 13 28 28 14 14 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">9 9 9 10 10 10 16 16 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">7 11 19 8 20 21 4 15 8 9 17 8 9 17 2 6 2 6 7 10 18 7 10 18 2 5 2 5 6 10 18 6 10 18 6 10 18 1 11 19 1 11 19 1 11 19 1 20 21 1 20 21 1 20 21 13 22 23 13 22 23 13 22 23 14 26 27 14 26 27 14 26 27 15 28 15 28 15 28 16 29 16 29 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">28.4268 -93.2351 147.0534 -29.5187 -152.0171 91.7733 -0.0871 -179.9974 8.9225 -112.1919 125.1053 156.6907 35.5763 -87.1264 171.5356 -14.0536 23.8637 -161.7255 -7.7178 113.3214 -124.1978 -150.5095 -29.4703 93.0105 -172.1064 13.5028 -29.3031 156.3061 -0.6739 -123.4829 114.1389 121.4174 -1.3915 -123.7697 -115.5127 121.6783 -0.6999 97.3361 -142.1878 -18.2572 -19.262 101.2141 -134.8553 -141.6743 -21.1982 102.7324 -95.5056 24.1197 144.1553 21.5948 141.2201 -98.7443 143.6457 -96.729 23.3066 -65.4251 57.498 173.3637 177.1643 -59.9127 55.953 52.4428 175.3658 -68.7685 -176.7703 62.712 -52.4771 59.8835 -60.6341 -175.8232 -55.4574 -175.975 68.8358 151.6173 -29.4888 -86.8532 92.0407 27.8224 -153.2836 178.857 -1.0637 0.0118 -179.9088 -179.5234 0.5795 0.4037 -179.4934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</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= 8256 NPrTT= 41418 LenC2= 7015 LenP2D= 22748.</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= 196 RedAO= T EigKep= 2.28D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 12 out of a maximum of 180</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">0.00152 0.00212 0.00305 0.00450 0.00496 0.00730 0.00856 0.01121 0.01189 0.01660 0.01966 0.02081 0.02309 0.02841 0.03471 0.03558 0.04023 0.04142 0.04272 0.04629 0.04791 0.04998 0.05440 0.05531 0.05613 0.05803 0.05993 0.06129 0.07113 0.07296 0.08402 0.08678 0.09250 0.10567 0.10609 0.12220 0.12808 0.13977 0.15632 0.15991 0.15997 0.16002 0.16057 0.17146 0.18962 0.20182 0.21763 0.21967 0.22040 0.22296 0.22398 0.23332 0.24980 0.24992 0.25379 0.26498 0.27424 0.28802 0.29039 0.30229 0.30972 0.31520 0.31774 0.31794 0.31937 0.32387 0.32515 0.32645 0.32997 0.33059 0.33465 0.33886 0.34391 0.34548 0.36316 0.38054 0.40555 0.45189 0.46040 0.48670 0.49074 0.57496 0.93436 0.99893</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.63556035D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00086599 0.00000058</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000092 0.00000079</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="174">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="174">3.59755 3.56928 2.37821 2.66075 1.88097 2.37443 2.76561 2.64762 1.92036 2.76838 2.64619 1.92049 3.01037 2.94720 2.09630 2.93117 2.09400 2.91819 2.08888 2.08158 2.08502 2.93016 2.09488 2.09752 2.84385 2.09964 2.09193 2.57518 2.08187 2.79276 2.06906 1.55822 1.89892 2.00045 2.17234 2.11037 2.00047 2.17262 2.10972 1.79111 1.98957 1.93654 1.92870 1.92559 1.89108 1.78970 1.98821 1.93659 1.91628 1.92956 1.90137 1.84315 1.96719 1.84155 1.96314 1.91901 1.92445 1.86678 1.88124 1.91296 1.95068 1.94302 1.90756 1.97466 1.91828 1.89401 1.90944 1.90302 1.86085 2.22042 2.21997 1.84269 1.95557 1.87223 1.92043 1.91213 1.93047 1.87012 2.18822 2.04484 2.05012 2.11075 2.13413 2.03831 2.12406 1.93302 2.22610 0.65670 -1.49318 2.68888 -0.65374 -2.75388 1.45484 -0.00468 3.13974 0.00224 -2.08365 2.05892 -3.13132 1.06598 -1.07464 3.13963 -0.01680 -0.00968 3.11707 -0.02447 2.04491 -2.08500 -3.13686 -1.06748 1.08579 -3.13010 0.02632 -0.01655 3.13987 0.01243 -2.10694 2.07793 2.14024 0.02088 -2.07744 -2.05198 2.11184 0.01352 1.51377 -2.61697 -0.46506 -0.49253 1.65992 -2.47135 -2.60414 -0.45169 1.70022 -1.52785 0.52730 2.66598 0.46769 2.52285 -1.62166 2.58305 -1.64498 0.49370 -1.10050 1.03957 3.06831 3.10120 -1.04192 0.98682 0.95233 3.09240 -1.16204 3.10163 1.00249 -1.02618 0.95665 -1.14249 3.11203 -1.07228 3.11176 1.08309 2.17483 -0.96606 -2.03259 1.10970 0.02511 -3.11578 -3.14041 0.00094 0.00048 -3.14135 -3.13704 0.00759 0.00478 -3.13377</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="174">0.00004 0.00004 -0.00004 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00006 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="174">0.00012 0.00016 0.00001 -0.00008 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00005 0.00001 -0.00015 0.00004 -0.00008 -0.00001 -0.00011 0.00003 0.00002 -0.00002 -0.00005 -0.00002 0.00006 -0.00005 0.00005 0.00000 -0.00002 -0.00001 -0.00005 0.00001 -0.00013 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00002 -0.00004 -0.00001 -0.00002 -0.00004 0.00000 -0.00006 0.00012 0.00002 0.00006 -0.00008 -0.00003 0.00000 0.00002 -0.00005 0.00011 0.00000 0.00003 0.00001 -0.00010 0.00002 0.00003 -0.00019 0.00016 0.00000 -0.00001 -0.00001 0.00016 -0.00002 0.00001 -0.00004 -0.00011 -0.00001 0.00000 0.00002 0.00009 -0.00006 -0.00006 -0.00005 0.00010 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00026 0.00019 0.00025 -0.00009 -0.00030 -0.00019 0.00002 0.00005 -0.00033 -0.00032 -0.00043 -0.00076 -0.00075 -0.00086 -0.00036 0.00009 0.00006 0.00050 -0.00043 -0.00042 -0.00040 0.00088 0.00089 0.00090 0.00068 0.00024 -0.00057 -0.00101 0.00042 0.00035 0.00034 0.00040 0.00033 0.00032 0.00051 0.00043 0.00043 -0.00043 -0.00031 -0.00041 -0.00040 -0.00028 -0.00038 -0.00040 -0.00028 -0.00038 -0.00014 -0.00001 0.00009 -0.00010 0.00004 0.00013 -0.00011 0.00003 0.00012 -0.00034 -0.00022 -0.00027 -0.00038 -0.00025 -0.00030 -0.00034 -0.00021 -0.00027 -0.00062 -0.00058 -0.00047 -0.00083 -0.00079 -0.00068 -0.00069 -0.00064 -0.00053 -0.00040 -0.00043 -0.00045 -0.00048 -0.00046 -0.00049 -0.00002 -0.00004 0.00001 -0.00002 -0.00012 -0.00009 -0.00010 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="174">0.00014 0.00015 -0.00004 -0.00005 -0.00001 0.00001 0.00004 0.00000 -0.00002 0.00004 0.00002 -0.00003 0.00006 -0.00015 -0.00002 -0.00014 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00006 0.00000 0.00002 0.00009 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00004 -0.00003 0.00007 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00004 0.00001 -0.00007 0.00000 -0.00004 0.00010 -0.00004 0.00003 -0.00002 -0.00007 -0.00006 0.00008 0.00010 -0.00004 0.00004 0.00007 -0.00002 0.00008 -0.00010 -0.00008 0.00000 0.00000 0.00000 0.00010 -0.00003 0.00004 -0.00006 -0.00008 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00007 -0.00001 -0.00005 -0.00001 -0.00008 -0.00010 0.00008 0.00004 0.00016 -0.00001 -0.00001 -0.00023 -0.00029 -0.00025 0.00065 0.00059 0.00063 0.00036 0.00014 -0.00048 -0.00071 -0.00016 -0.00011 -0.00009 0.00007 0.00012 0.00014 -0.00020 0.00003 -0.00042 -0.00019 0.00022 0.00016 0.00016 0.00020 0.00015 0.00014 0.00025 0.00020 0.00019 -0.00006 -0.00005 0.00004 -0.00009 -0.00008 0.00001 -0.00012 -0.00011 -0.00003 -0.00015 -0.00021 -0.00013 -0.00014 -0.00020 -0.00012 -0.00016 -0.00022 -0.00014 -0.00066 -0.00048 -0.00055 -0.00064 -0.00046 -0.00053 -0.00069 -0.00050 -0.00058 0.00049 0.00053 0.00049 0.00031 0.00034 0.00031 0.00043 0.00046 0.00043 -0.00025 -0.00028 -0.00027 -0.00030 -0.00032 -0.00035 -0.00007 -0.00006 -0.00004 -0.00003 -0.00012 -0.00011 -0.00012 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="174">0.00026 0.00031 -0.00003 -0.00014 -0.00002 0.00000 0.00007 0.00001 0.00001 0.00005 0.00005 0.00002 0.00008 -0.00031 0.00002 -0.00022 -0.00001 -0.00008 0.00002 0.00000 0.00001 -0.00005 0.00001 0.00003 -0.00006 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00011 0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00007 0.00007 -0.00008 0.00013 -0.00001 0.00011 -0.00010 0.00001 -0.00004 0.00003 -0.00012 0.00011 -0.00004 0.00013 -0.00002 -0.00007 0.00000 -0.00004 -0.00025 0.00024 0.00010 -0.00005 0.00003 0.00023 -0.00004 0.00009 -0.00015 -0.00019 -0.00001 -0.00001 0.00002 0.00019 -0.00009 -0.00002 -0.00010 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00005 0.00000 -0.00006 0.00025 0.00010 0.00015 -0.00001 -0.00026 -0.00003 0.00001 0.00004 -0.00056 -0.00061 -0.00068 -0.00011 -0.00016 -0.00023 0.00000 0.00022 -0.00043 -0.00021 -0.00059 -0.00053 -0.00049 0.00095 0.00100 0.00104 0.00049 0.00027 -0.00099 -0.00121 0.00064 0.00052 0.00050 0.00060 0.00048 0.00046 0.00076 0.00064 0.00062 -0.00049 -0.00035 -0.00037 -0.00049 -0.00036 -0.00037 -0.00052 -0.00039 -0.00040 -0.00030 -0.00022 -0.00005 -0.00024 -0.00016 0.00001 -0.00026 -0.00019 -0.00001 -0.00101 -0.00069 -0.00082 -0.00102 -0.00071 -0.00083 -0.00103 -0.00072 -0.00084 -0.00013 -0.00006 0.00002 -0.00052 -0.00045 -0.00037 -0.00026 -0.00018 -0.00011 -0.00066 -0.00071 -0.00072 -0.00077 -0.00078 -0.00084 -0.00008 -0.00010 -0.00003 -0.00005 -0.00024 -0.00020 -0.00022 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="174">3.59781 3.56960 2.37818 2.66061 1.88094 2.37443 2.76568 2.64763 1.92037 2.76842 2.64624 1.92050 3.01044 2.94689 2.09632 2.93095 2.09398 2.91811 2.08890 2.08158 2.08503 2.93011 2.09490 2.09756 2.84379 2.09969 2.09195 2.57517 2.08187 2.79276 2.06907 1.55810 1.89898 2.00044 2.17234 2.11037 2.00046 2.17259 2.10972 1.79111 1.98951 1.93647 1.92877 1.92551 1.89121 1.78969 1.98832 1.93649 1.91629 1.92953 1.90140 1.84303 1.96730 1.84151 1.96327 1.91898 1.92438 1.86677 1.88120 1.91271 1.95092 1.94312 1.90751 1.97470 1.91851 1.89397 1.90953 1.90288 1.86065 2.22041 2.21996 1.84270 1.95576 1.87213 1.92041 1.91202 1.93050 1.87010 2.18824 2.04482 2.05012 2.11078 2.13410 2.03831 2.12411 1.93302 2.22605 0.65695 -1.49308 2.68904 -0.65375 -2.75414 1.45481 -0.00467 3.13979 0.00169 -2.08426 2.05823 -3.13142 1.06582 -1.07488 3.13964 -0.01658 -0.01011 3.11687 -0.02505 2.04438 -2.08550 -3.13591 -1.06648 1.08683 -3.12961 0.02659 -0.01754 3.13867 0.01307 -2.10642 2.07843 2.14085 0.02136 -2.07698 -2.05122 2.11248 0.01414 1.51328 -2.61732 -0.46543 -0.49302 1.65957 -2.47173 -2.60466 -0.45207 1.69982 -1.52815 0.52708 2.66593 0.46745 2.52269 -1.62165 2.58279 -1.64516 0.49369 -1.10150 1.03888 3.06750 3.10018 -1.04263 0.98599 0.95130 3.09168 -1.16288 3.10150 1.00243 -1.02616 0.95613 -1.14293 3.11166 -1.07254 3.11158 1.08299 2.17418 -0.96677 -2.03331 1.10892 0.02433 -3.11662 -3.14049 0.00084 0.00045 -3.14140 -3.13728 0.00739 0.00455 -3.13396</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">0.000056 0.000010 0.003578 0.000866</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">-1.030512e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">9 10 12 16 30 16 7 12 24 8 12 25 8 9 17 10 18 11 19 20 21 13 22 23 14 26 27 15 28 16 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.9037 1.8888 1.2585 1.408 0.9954 1.2565 1.4635 1.4011 1.0162 1.465 1.4003 1.0163 1.593 1.5596 1.1093 1.5511 1.1081 1.5442 1.1054 1.1015 1.1033 1.5506 1.1086 1.11 1.5049 1.1111 1.107 1.3627 1.1017 1.4779 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 16 7 7 12 8 8 12 5 5 5 8 8 9 6 6 6 7 7 10 1 1 1 7 7 11 1 1 1 8 8 20 9 9 9 13 13 22 2 2 5 11 11 11 14 14 26 13 13 15 14 14 16 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">10 30 12 24 24 12 25 25 8 9 17 9 17 17 7 10 18 10 18 18 7 11 19 11 19 19 8 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 26 27 26 27 27 15 28 28 16 29 29 4 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">89.2792 108.8002 114.6173 124.4658 120.9153 114.6186 124.4818 120.8783 102.6231 113.9938 110.9553 110.5061 110.3282 108.3511 102.5422 113.9163 110.9582 109.795 110.5558 108.9403 105.6046 112.7117 105.5128 112.4798 109.951 110.2631 106.9584 107.7872 109.6046 111.7659 111.3271 109.2952 113.1399 109.9092 108.5187 109.4029 109.0353 106.6188 127.2209 127.1949 105.5782 112.046 107.2708 110.0328 109.5568 110.6081 107.1497 125.376 117.1608 117.4632 120.9368 122.2765 116.7867 121.6998 110.7538 127.5462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">10 10 10 9 9 9 30 30 12 12 12 24 24 24 7 7 24 24 12 12 12 25 25 25 8 8 25 25 5 5 5 9 9 9 17 17 17 5 5 5 8 8 8 17 17 17 6 6 6 7 7 7 18 18 18 1 1 1 7 7 7 19 19 19 9 9 9 22 22 22 23 23 23 11 11 26 26 27 27 13 13 28 28 14 14 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">9 9 9 10 10 10 16 16 7 7 7 7 7 7 12 12 12 12 8 8 8 8 8 8 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">7 11 19 8 20 21 4 15 8 9 17 8 9 17 2 6 2 6 7 10 18 7 10 18 2 5 2 5 6 10 18 6 10 18 6 10 18 1 11 19 1 11 19 1 11 19 1 20 21 1 20 21 1 20 21 13 22 23 13 22 23 13 22 23 14 26 27 14 26 27 14 26 27 15 28 15 28 15 28 16 29 16 29 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">37.6262 -85.553 154.0617 -37.4565 -157.7855 83.3562 -0.2683 179.8941 0.1286 -119.3843 117.9672 -179.4111 61.076 -61.5726 179.8876 -0.9625 -0.5547 178.5952 -1.4017 117.1649 -119.4619 -179.7289 -61.1622 62.2109 -179.3416 1.5082 -0.9482 179.9015 0.712 -120.7186 119.0566 122.627 1.1964 -119.0284 -117.5697 120.9997 0.7749 86.7324 -149.9412 -26.646 -28.2197 95.1067 -141.5981 -149.206 -25.8797 97.4156 -87.5396 30.2122 152.7495 26.7968 144.5485 -92.9142 147.9979 -94.2503 28.287 -63.0537 59.563 175.8015 177.6855 -59.6977 56.5407 54.5648 177.1816 -66.58 177.7101 57.4383 -58.7958 54.8123 -65.4596 178.3063 -61.4374 178.2908 62.0566 124.6088 -55.3511 -116.4591 63.581 1.4387 -178.5212 -179.9323 0.0539 0.0275 -179.9863 -179.7393 0.4349 0.2737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.32046"
                                 y3="-1.125585"
                                 z3="-1.368338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.282589"
                                 y3="1.294956"
                                 z3="-0.408897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.367985"
                                 y3="0.8151"
                                 z3="-0.590208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.63188"
                                 y3="-0.324624"
                                 z3="1.189538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.075306"
                                 y3="1.366485"
                                 z3="0.385802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.244048"
                                 y3="-0.614783"
                                 z3="0.492062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.039408"
                                 y3="0.36317"
                                 z3="0.742946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.844494"
                                 y3="-0.997884"
                                 z3="0.827564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.897648"
                                 y3="0.283034"
                                 z3="-0.285815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.252331"
                                 y3="-2.044342"
                                 z3="-0.11183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.462418"
                                 y3="0.065196"
                                 z3="0.371082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.31174"
                                 y3="0.742476"
                                 z3="0.055919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.604906"
                                 y3="0.055784"
                                 z3="-0.653864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.940605"
                                 y3="-0.080277"
                                 z3="0.001607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.068851"
                                 y3="0.414026"
                                 z3="-0.526745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.359746"
                                 y3="0.230493"
                                 z3="0.147346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.642742"
                                 y3="0.628928"
                                 z3="1.756408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.843162"
                                 y3="-1.375158"
                                 z3="1.882637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.867427"
                                 y3="1.192965"
                                 z3="-0.932825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.016417"
                                 y3="-2.666734"
                                 z3="-0.614529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.586028"
                                 y3="-2.746312"
                                 z3="0.423359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.468579"
                                 y3="-0.881719"
                                 z3="0.950093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.645679"
                                 y3="0.871785"
                                 z3="1.114499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.8046"
                                 y3="2.23027"
                                 z3="-0.069726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.844145"
                                 y3="-1.301394"
                                 z3="0.044455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.474464"
                                 y3="-0.795811"
                                 z3="-1.366034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.56038"
                                 y3="0.966504"
                                 z3="-1.288359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.960444"
                                 y3="-0.633098"
                                 z3="0.950358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.107659"
                                 y3="0.969775"
                                 z3="-1.467002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.25945"
                                 y3="0.709775"
                                 z3="-0.161803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9,11-13H,1,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,15,10,8,9,16,7,12,6,5,3,4,2,1/CRV:2.3,4.3,8.3,10.3,14.1,15.1/rA:30SO1OO1NNCCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s2s5s6;s11;s13;s14;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s13;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.741098 0.000000 7.967680 11.661861 0.000000 7.451127 11.149155 2.237927 0.000000 3.516661 2.347075 9.509593 8.906230 0.000000 3.502767 2.353168 10.762487 9.904778 2.302753 0.000000 2.681566 3.565556 8.524424 7.714996 1.485691 2.424824 0.000000 2.675999 3.567949 9.495618 8.510771 2.416334 1.489322 1.583601 0.000000 1.826153 4.501871 7.291445 6.721655 2.523317 3.550994 1.538956 2.582745 0.000000 1.814197 4.519029 9.094784 8.173847 3.543821 2.524928 2.563609 1.525842 2.698540 0.000000 2.760832 5.926701 6.030104 5.248349 3.769491 4.756872 2.546803 3.503453 1.526023 3.471774 0.000000 3.803408 1.209891 10.699499 10.064759 1.423720 1.427219 2.404032 2.403560 3.461776 3.469245 4.832248 0.000000 3.234791 7.002367 4.823643 4.445150 4.970234 5.997755 3.914919 4.806455 2.539661 4.425224 1.534888 5.998503 0.000000 4.596313 8.347497 3.591501 2.951923 6.199348 7.221183 5.054380 5.915368 3.866108 5.553108 2.509798 7.299067 1.494070 0.000000 5.667747 9.393581 2.334717 2.436040 7.264909 8.438051 6.239033 7.184844 4.974065 6.795077 3.732845 8.407240 2.493095 1.340310 0.000000 6.982936 10.709892 1.379238 1.211766 8.514543 9.647081 7.424273 8.323531 6.272589 7.948947 4.905222 9.685460 3.843343 2.443371 1.467819 0.000000 3.598085 4.287263 8.349432 7.358718 2.115370 3.148362 1.120302 2.225641 2.201246 3.317873 2.582367 3.166719 4.084743 4.958767 6.154776 7.196018 0.000000 3.598576 4.281523 9.785572 8.567984 3.132254 2.115266 2.228610 1.120498 3.352135 2.185129 3.909767 3.158796 5.316648 6.218276 7.535398 8.536806 2.339509 0.000000 2.402204 4.447309 7.253369 7.003463 2.577521 4.086542 2.206877 3.436216 1.116920 3.615543 2.177274 3.611627 2.735586 4.122550 5.013830 6.393028 2.855035 4.292506 0.000000 2.412393 4.568677 10.009533 9.139649 4.155838 2.634791 3.460867 2.212295 3.646693 1.106303 4.531795 3.708109 5.363793 6.523457 7.726565 8.895757 4.285990 2.816740 4.429080 0.000000 2.430527 5.539771 8.773671 7.651784 4.374295 3.407815 3.158570 2.191830 3.186492 1.105961 3.479000 4.442540 4.381120 5.270296 6.547373 7.561834 3.629391 2.364306 4.227709 1.769055 0.000000 2.938580 6.297674 6.328879 5.198785 4.234615 4.742352 2.807607 3.317373 2.179609 3.143680 1.109928 5.127281 2.177804 2.766378 4.101459 5.079856 2.718432 3.475737 3.103966 4.216577 2.824104 0.000000 3.744285 6.135485 5.971099 5.128277 3.823801 5.148470 2.757976 3.969799 2.165494 4.290238 1.112133 5.070830 2.170963 2.722432 3.823785 4.854798 2.389121 4.220284 2.565966 5.377881 4.306834 1.770076 0.000000 3.892406 2.670258 9.295694 8.904349 1.013367 3.237583 2.175320 3.350776 2.734024 4.310346 3.944016 2.121506 4.951096 6.192826 7.124039 8.408494 2.692392 4.100283 2.360843 4.931767 5.147273 4.630141 3.892595 0.000000 3.800427 2.671852 11.427782 10.583591 3.219144 1.015826 3.335448 2.168867 4.265481 2.700721 5.489432 2.112106 6.627205 7.880057 9.094528 10.318753 4.111679 2.718140 4.794913 2.374658 3.584227 5.405677 6.000489 4.079881 0.000000 2.814313 7.137589 5.209941 4.902762 5.333372 6.015536 4.258912 4.848309 2.820939 4.125634 2.187040 6.153733 1.117772 2.128850 2.983112 4.294070 4.636432 5.434280 3.102798 4.922715 4.046355 2.526584 3.101742 5.398886 6.493837 0.000000 3.561246 6.907066 4.860391 4.938026 4.944935 6.273894 4.177162 5.266770 2.741191 4.998618 2.184404 6.028189 1.110845 2.159811 2.679126 4.127729 4.432218 5.910142 2.464130 5.882307 5.158960 3.101391 2.572815 4.704808 6.923705 1.766117 0.000000 4.893366 8.573947 4.010232 2.699803 6.383364 7.219077 5.102361 5.817684 4.153588 5.503896 2.657689 7.454991 2.210333 1.098241 2.122939 2.673437 4.840635 5.924664 4.640418 6.504415 5.041211 2.504237 2.765819 6.517299 7.885359 2.756861 3.087193 0.000000 5.819342 9.455268 2.429355 3.325045 7.428677 8.723518 6.560356 7.580841 5.188440 7.167347 4.181459 8.559044 2.785740 2.149753 1.092907 2.172643 6.601035 8.064286 5.008656 8.043840 7.056971 4.744816 4.319613 7.163836 9.358285 3.171940 2.553538 3.119124 0.000000 8.856587 12.558114 0.994653 2.354801 10.370069 11.597951 9.349196 10.294884 8.169194 9.902608 6.848291 11.573284 5.713466 4.393553 3.224992 1.983472 9.106871 10.516152 8.177657 10.825859 9.514696 7.062938 6.737742 10.178678 12.271282 6.097788 5.815018 4.639145 3.421247 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4383126 0.1470047 0.1435170</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-14.02153 -10.03320 -10.02247 -9.97390 -9.97273 -9.95487 -9.94565 -9.93489 -9.92387 -9.92141 -9.92036 -7.69224 -5.71559 -5.71016 -5.70083 -1.03069 -0.98095 -0.94197 -0.89345 -0.81941 -0.79803 -0.76216 -0.72222 -0.67817 -0.67092 -0.62043 -0.58542 -0.57197 -0.55714 -0.53047 -0.51115 -0.48004 -0.46888 -0.46649 -0.45144 -0.43460 -0.42827 -0.42024 -0.40621 -0.40279 -0.39487 -0.37682 -0.37463 -0.36620 -0.35782 -0.35311 -0.34904 -0.34433 -0.33205 -0.32605 -0.32198 -0.28801 -0.27571 -0.25187 -0.23355 -0.22275 -0.22143 -0.21028 -0.20577</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.08751 -0.00078 0.00267 0.01389 0.02947 0.04037 0.04378 0.06204 0.06314 0.07415 0.08289 0.08954 0.09885 0.10278 0.11219 0.12507 0.13330 0.13824 0.15234 0.15390 0.17161 0.17532 0.18297 0.18581 0.19720 0.20058 0.21381 0.22381 0.23084 0.24631 0.25200 0.25410 0.25745 0.26749 0.28108 0.28986 0.29356 0.29602 0.30891 0.32368 0.33113 0.33800 0.35044 0.35535 0.35652 0.36813 0.37352 0.37891 0.38701 0.39606 0.40306 0.41470 0.42138 0.43487 0.43950 0.44480 0.46105 0.46840 0.49954 0.51000 0.52255 0.54336 0.54806 0.56550 0.58687 0.59599 0.59770 0.61250 0.62543 0.64804 0.65670 0.68318 0.69483 0.72600 0.75163 0.76188 0.77231 0.78748 0.79051 0.80864 0.81237 0.82374 0.83331 0.83394 0.88338 0.89903 0.90229 0.90717 0.93052 0.94684 0.95417 0.97291 1.00387 1.02236 1.03380 1.05604 1.07251 1.08705 1.10928 1.11778 1.17463 1.18807 1.22624 1.28452 1.32735 1.35366 1.37835 1.43711 1.54572 1.57424 1.63922 1.71197 5.14973 5.17621 5.25770 7.44952 22.32620 22.38446 22.45831 22.48609 22.52411 22.58511 22.61359 22.64701 22.66624 22.72197 31.45520 31.50133 41.45703 41.54185 41.54707 191.70140</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="196">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-88.08828 -18.80219 -18.75957 -18.73184 -14.02198 -14.02153 -10.03320 -10.02247 -9.97390 -9.97273 -9.95487 -9.94565 -9.93489 -9.92387 -9.92141 -9.92036 -7.69224 -5.71559 -5.71016 -5.70083 -1.03069 -0.98095 -0.94197 -0.89345 -0.81941 -0.79803 -0.76216 -0.72222 -0.67817 -0.67092 -0.62043 -0.58542 -0.57197 -0.55714 -0.53047 -0.51115 -0.48004 -0.46888 -0.46649 -0.45144 -0.43460 -0.42827 -0.42024 -0.40621 -0.40279 -0.39487 -0.37682 -0.37463 -0.36620 -0.35782 -0.35311 -0.34904 -0.34433 -0.33205 -0.32605 -0.32198 -0.28801 -0.27571 -0.25187 -0.23355 -0.22275 -0.22143 -0.21028 -0.20577 -0.08751 -0.00078 0.00267 0.01389 0.02947 0.04037 0.04378 0.06204 0.06314 0.07415 0.08289 0.08954 0.09885 0.10278 0.11219 0.12507 0.13330 0.13824 0.15234 0.15390 0.17161 0.17532 0.18297 0.18581 0.19720 0.20058 0.21381 0.22381 0.23084 0.24631 0.25200 0.25410 0.25745 0.26749 0.28108 0.28986 0.29356 0.29602 0.30891 0.32368 0.33113 0.33800 0.35044 0.35535 0.35652 0.36813 0.37352 0.37891 0.38701 0.39606 0.40306 0.41470 0.42138 0.43487 0.43950 0.44480 0.46105 0.46840 0.49954 0.51000 0.52255 0.54336 0.54806 0.56550 0.58687 0.59599 0.59770 0.61250 0.62543 0.64804 0.65670 0.68318 0.69483 0.72600 0.75163 0.76188 0.77231 0.78748 0.79051 0.80864 0.81237 0.82374 0.83331 0.83394 0.88338 0.89903 0.90229 0.90717 0.93052 0.94684 0.95417 0.97291 1.00387 1.02236 1.03380 1.05604 1.07251 1.08705 1.10928 1.11778 1.17463 1.18807 1.22624 1.28452 1.32735 1.35366 1.37835 1.43711 1.54572 1.57424 1.63922 1.71197 5.14973 5.17621 5.25770 7.44952 22.32620 22.38446 22.45831 22.48609 22.52411 22.58511 22.61359 22.64701 22.66624 22.72197 31.45520 31.50133 41.45703 41.54185 41.54707 191.70140</array>
                     <matrix cols="196"
                             dataType="xsd:double"
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                                 x3="2.132906"
                                 y3="-2.016461"
                                 z3="-0.032237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.478275"
                                 y3="0.093454"
                                 z3="0.168984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.393569"
                                 y3="0.684888"
                                 z3="0.163584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.611898"
                                 y3="-0.006545"
                                 z3="-0.884188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.949609"
                                 y3="-0.277373"
                                 z3="-0.250221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.068916"
                                 y3="0.482304"
                                 z3="-0.414733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.335225"
                                 y3="0.12515"
                                 z3="0.258309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.572725"
                                 y3="0.852164"
                                 z3="1.54937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.624666"
                                 y3="-1.232369"
                                 z3="1.940819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.90078"
                                 y3="1.20103"
                                 z3="-1.119581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.888317"
                                 y3="-2.744986"
                                 z3="-0.366841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.312055"
                                 y3="-2.55004"
                                 z3="0.476554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.470744"
                                 y3="-0.824631"
                                 z3="0.790256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.69474"
                                 y3="0.939013"
                                 z3="0.854688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.057814"
                                 y3="2.306156"
                                 z3="-0.050625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.910997"
                                 y3="-1.302884"
                                 z3="0.64878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.350785"
                                 y3="-0.839291"
                                 z3="-1.571838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.648447"
                                 y3="0.918599"
                                 z3="-1.490999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0277"
                                 y3="-1.162905"
                                 z3="0.400494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.080067"
                                 y3="1.3785"
                                 z3="-1.043634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.186674"
                                 y3="0.779401"
                                 z3="0.401941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9,11-13H,1,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,15,10,8,9,16,7,12,6,5,3,4,2,1/CRV:2.3,4.3,8.3,10.3,14.1,15.1/rA:30SO1OO1NNCCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s2s5s6;s11;s13;s14;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s13;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.864399 0.000000 8.248858 11.850036 0.000000 7.478266 11.295498 2.328201 0.000000 3.461506 2.383252 9.503992 8.999856 0.000000 3.481041 2.382298 10.655300 9.712944 2.231047 0.000000 2.766566 3.622817 8.431187 7.706653 1.463497 2.386919 0.000000 2.771731 3.623426 9.359100 8.298907 2.387156 1.464961 1.593017 0.000000 1.903741 4.676691 7.311625 6.731465 2.535825 3.531359 1.559590 2.590496 0.000000 1.888783 4.650785 9.018411 7.839983 3.499062 2.528723 2.572398 1.551107 2.664820 0.000000 2.877327 6.086693 5.952272 5.225905 3.829106 4.706347 2.580450 3.460503 1.544239 3.363109 0.000000 3.857535 1.258495 10.751047 10.094796 1.401060 1.400303 2.411025 2.411654 3.552860 3.527921 4.907615 0.000000 3.345391 7.247723 4.921777 4.453927 5.058703 5.982645 3.972124 4.795770 2.582805 4.334645 1.550572 6.135271 0.000000 4.683254 8.576261 3.653212 2.949208 6.319766 7.160986 5.114329 5.847700 3.915507 5.376236 2.533918 7.417509 1.504903 0.000000 5.877107 9.598187 2.375136 2.454808 7.290991 8.357417 6.190297 7.083251 4.987094 6.697218 3.658501 8.484641 2.548783 1.362725 0.000000 7.150201 10.895281 1.408007 1.256493 8.567264 9.524350 7.386988 8.177618 6.294252 7.774568 4.857875 9.745343 3.896897 2.472204 1.477865 0.000000 3.694366 4.296771 8.086638 7.338515 2.129235 3.126964 1.109315 2.235194 2.179976 3.323296 2.586061 3.147307 4.098953 4.996588 5.985199 7.065067 0.000000 3.692426 4.306965 9.473287 8.231803 3.139132 2.129616 2.237226 1.108095 3.327786 2.179353 3.811227 3.156494 5.237537 6.065082 7.300190 8.248247 2.367507 0.000000 2.443718 4.697855 7.327793 7.097158 2.606588 4.103575 2.197882 3.458311 1.105388 3.612852 2.188360 3.756660 2.797714 4.215087 5.070627 6.476408 2.774260 4.273086 0.000000 2.460080 4.726618 9.990149 8.757428 4.116414 2.644301 3.469379 2.210526 3.642317 1.101524 4.435966 3.783010 5.293264 6.339093 7.669471 8.732419 4.282772 2.771790 4.481960 0.000000 2.486633 5.650403 8.480951 7.088454 4.296412 3.432282 3.109512 2.206390 3.039991 1.103346 3.207482 4.478665 4.107370 4.884158 6.240540 7.168724 3.576853 2.367125 4.097234 1.798312 0.000000 3.061734 6.372537 6.228029 5.081724 4.250035 4.632973 2.826305 3.224030 2.186204 2.979253 1.108565 5.131560 2.185238 2.743512 4.013343 4.984800 2.750211 3.327403 3.103524 4.038555 2.500763 0.000000 3.847696 6.282331 5.729367 5.173468 3.917203 5.102326 2.779844 3.918067 2.169217 4.185337 1.109962 5.141312 2.181502 2.790135 3.633879 4.748910 2.373083 4.112546 2.551877 5.282261 4.042734 1.778979 0.000000 4.083333 2.687585 9.490581 9.227405 1.016212 3.196433 2.204040 3.379288 2.953148 4.420499 4.177105 2.111549 5.277275 6.542446 7.365412 8.677289 2.622893 4.083457 2.648918 5.063868 5.187315 4.791621 4.095160 0.000000 4.099529 2.685874 11.524727 10.474658 3.196545 1.016278 3.379252 2.205605 4.450938 2.948010 5.587863 2.110541 6.824855 7.978032 9.217200 10.352623 4.074230 2.627098 5.047626 2.683725 3.812800 5.404801 6.040925 4.116870 0.000000 2.829620 7.282577 5.551230 4.934808 5.295501 5.916419 4.238641 4.780519 2.776145 3.986503 2.159108 6.191317 1.111084 2.149107 3.236316 4.489471 4.598899 5.319538 3.071968 4.801424 3.770051 2.520749 3.079088 5.625270 6.660028 0.000000 3.729197 7.275951 4.914062 4.964710 5.100229 6.354099 4.266902 5.328378 2.828835 5.004119 2.192194 6.268830 1.107000 2.159376 2.684655 4.157159 4.429922 5.887575 2.591578 5.938672 4.966618 3.103219 2.532237 5.113599 7.248445 1.784745 0.000000 4.901478 8.863827 4.016587 2.614664 6.660425 7.203605 5.324197 5.802938 4.297568 5.248587 2.851596 7.651516 2.234294 1.101678 2.110791 2.646502 5.152119 5.858897 4.830297 6.171794 4.556687 2.608519 3.172862 7.019357 7.943812 2.608996 3.132530 0.000000 6.108846 9.622318 2.493425 3.374374 7.333304 8.630122 6.400861 7.462019 5.140574 7.151904 4.011819 8.587257 2.834719 2.156237 1.094901 2.200310 6.241375 7.789547 4.984587 8.125243 6.842469 4.609138 3.906049 7.266083 9.533799 3.556203 2.514840 3.106722 0.000000 9.074618 12.705626 0.995364 2.392395 10.350532 11.428783 9.229302 10.093919 8.160638 9.739607 6.747401 11.583082 5.774943 4.415293 3.236610 1.968893 8.834533 10.133004 8.240129 10.701299 9.127932 6.915738 6.509660 10.367514 12.278049 6.369739 5.854448 4.590166 3.478450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3678643 0.1460906 0.1422312</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= 185 186 186 186 187 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="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= 8256 NPrTT= 41418 LenC2= 7008 LenP2D= 22652.</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= 196 RedAO= T EigKep= 2.04D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 188 188 188 188 188 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">-1121.35956611953</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28616659172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073399527813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.59108475367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304918161951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.58117950343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009905250240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.68638316033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105203656900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71147040803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025087247702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71282513111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001354723081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71303720447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212073357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71304959737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012392902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316090678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111309410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316071482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000191966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316153479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000819978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316191253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316192569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316192881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316192896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316192895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71316192898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1121.71316193</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">1.117953646629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.983862812380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.570551542859e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   402653184 MDV=   216146504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146504 LenY=   216107647</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=  19306 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">-8.98410694e-01 -6.72647476e-01 1.82393417e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 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">-0.005355978 -0.009059160 -0.051518764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054623499 0.029930059 -0.030347572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016200403 0.016446189 -0.024067462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002948703 -0.035301470 0.062312527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001847583 -0.029399117 -0.000274588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023476643 0.014068796 -0.005311847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009814371 0.017020164 0.016544810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017725885 0.000039109 0.023528068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004450822 0.009829303 0.010391625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071135 -0.018220496 0.012713330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005760178 0.003568843 0.006002798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043708522 -0.022558660 0.030794616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003255580 -0.002614964 -0.006539914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015075778 -0.003435388 0.002473658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015939556 0.005022691 -0.003103209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004143293 0.021292953 -0.038662221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001248892 -0.004239357 -0.008172016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320560 0.001863672 -0.008288259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000904357 -0.005526769 0.004744882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111797 0.003723741 0.000552800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000339073 0.002187702 0.001877247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237347 -0.000333523 -0.001518168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108167 0.000689834 -0.001544871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003041123 0.006180774 -0.000920445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006531554 0.000142334 -0.000127536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003111379 0.001400223 0.004017000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001226440 -0.000496586 0.001839237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004483459 -0.000811590 0.001040991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002600274 0.000572277 -0.000834192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003720229 -0.001981583 0.002397477</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062312527</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016379227</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">-1121.73649953556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73653055643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031020866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73653042682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000129608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73653068732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73653075640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73653076731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73653076740</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">-1121.73653076746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73653076748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1121.73653077</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">1.117253467319e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.960993810218e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.559658868429e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   402653184 MDV=   216146504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146504 LenY=   216107647</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=  19306 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="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-88.088532 -18.811002 -18.764556 -18.725406 -14.022814 -14.022480 -10.038844 -10.022368 -9.976974 -9.975691 -9.954867 -9.944016 -9.938865 -9.927331 -9.927073 -9.922096 -7.689394 -5.712586 -5.708476 -5.698168 -1.013952 -0.958738 -0.933589 -0.888940 -0.818114 -0.782450 -0.754243 -0.714166 -0.673753 -0.666938 -0.617546 -0.586039 -0.573457 -0.557179 -0.529755 -0.508034 -0.487040 -0.469449 -0.459678 -0.447676 -0.437821 -0.429415 -0.417870 -0.403102 -0.396097 -0.391700 -0.374952 -0.365385 -0.359928 -0.355210 -0.349523 -0.343519 -0.340652 -0.330535 -0.326566 -0.316994 -0.288324 -0.277064 -0.251334 -0.235440 -0.217653 -0.211223 -0.209358 -0.204197 -0.094949 -0.021622 0.007950 0.011165 0.019412 0.039860 0.045858 0.060094 0.072276 0.080993 0.083920 0.090084 0.098048 0.105885 0.115499 0.118517 0.127107 0.130215 0.141533 0.153471 0.164470 0.170054 0.174743 0.180347 0.188918 0.196548 0.199949 0.215246 0.228362 0.241410 0.252348 0.259339 0.262588 0.272399 0.277337 0.280089 0.287063 0.295278 0.310870 0.320552 0.326038 0.342154 0.347858 0.356306 0.362817 0.371053 0.377079 0.384873 0.385541 0.395193 0.406687 0.410885 0.413086 0.421375 0.436830 0.446890 0.455327 0.460893 0.499874 0.509912 0.515158 0.529994 0.534085 0.564075 0.575341 0.587377 0.596551 0.618144 0.631311 0.651813 0.655059 0.671354 0.704956 0.733618 0.749156 0.756134 0.769102 0.778922 0.788317 0.798066 0.801791 0.813394 0.820281 0.833396 0.873203 0.887888 0.895054 0.911566 0.925218 0.951071 0.954789 0.971422 0.998982 1.025100 1.035758 1.061371 1.081366 1.118021 1.132141 1.162972 1.203184 1.216903 1.223685 1.277992 1.327882 1.351601 1.368387 1.436652 1.555207 1.563702 1.656014 1.704184 5.151728 5.169550 5.235441 7.439332 22.319243 22.374267 22.452058 22.477826 22.529708 22.585795 22.611197 22.642483 22.657857 22.700798 31.455737 31.506733 41.451407 41.532882 41.553406 191.679921</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">121.096174 29.116300 29.117444 29.118092 22.045333 22.045726 15.958095 15.960006 15.960011 15.959329 15.957757 15.956558 15.955871 15.957624 15.954674 15.956634 18.392933 17.453915 17.459372 17.473399 2.507383 2.226602 2.848964 2.150024 1.976411 1.561033 1.566506 1.563801 1.679445 1.828828 1.698140 1.497155 1.706611 1.587056 1.607901 1.506573 1.317656 1.342023 1.168181 1.594950 1.372589 1.280788 1.771444 1.740592 1.547874 1.350650 1.353812 1.415752 1.405929 1.434551 1.982658 1.975899 1.573675 1.512598 1.686817 1.249722 1.800060 2.309007 1.444806 2.433744 2.096300 1.902451 2.281239 1.873288 1.819004 1.953692 1.865511 2.227010 1.983810 1.566671 1.581080 1.327742 1.216867 1.182979 1.286240 1.358337 1.383301 1.256339 1.234489 1.357390 1.522206 1.744264 1.760568 1.852813 1.390973 1.578666 1.618030 1.595504 1.597700 1.955378 1.542039 1.378912 1.384558 1.368958 1.616017 1.361418 1.568865 1.482839 1.460598 1.621052 1.770425 1.659831 1.681708 1.557153 1.974889 1.803999 1.976910 1.706805 2.006651 2.806082 1.794863 2.266219 1.849329 2.023019 2.220128 2.105734 1.696919 2.092433 1.921276 2.037048 2.215593 2.007638 2.113214 2.671573 2.069093 2.589999 2.475161 3.084141 2.100393 2.427711 2.070847 2.277535 2.572957 2.568850 2.446280 2.220333 2.477950 2.577764 2.852693 2.702506 2.649785 2.457886 2.612326 2.492444 2.706724 2.838630 2.881152 2.790130 2.992038 2.953483 2.967145 2.865097 2.945972 2.917518 2.937949 3.027749 2.881201 3.005316 2.852243 2.834356 2.762414 2.737787 2.734479 2.702613 2.694491 2.801726 2.553675 2.817559 2.987603 3.459310 3.268332 3.213665 4.857207 3.609140 5.132267 5.155860 13.890983 13.848336 13.869872 29.726485 57.406848 57.399010 57.415118 57.402644 57.407555 57.402102 57.388050 57.386515 57.377144 57.392325 80.072049 80.077096 105.854955 105.842383 105.846369 495.227087</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.117253467319D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2455.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T18:01:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.264351 -0.213745 -0.433725 -0.226243 -0.397394 -0.368989 -0.069211 -0.103735 -0.559816 -0.759596 -0.370494 0.149410 -0.427711 -0.070194 -0.341761 0.155085 0.248080 0.261319 0.287595 0.272756 0.275340 0.232074 0.224299 0.306169 0.307262 0.246686 0.215999 0.256078 0.262701 0.377413</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-14.02248 -10.03884 -10.02237 -9.97697 -9.97569 -9.95487 -9.94402 -9.93886 -9.92733 -9.92707 -9.92210 -7.68939 -5.71259 -5.70848 -5.69817 -1.01395 -0.95874 -0.93359 -0.88894 -0.81811 -0.78245 -0.75424 -0.71417 -0.67375 -0.66694 -0.61755 -0.58604 -0.57346 -0.55718 -0.52975 -0.50803 -0.48704 -0.46945 -0.45968 -0.44768 -0.43782 -0.42941 -0.41787 -0.40310 -0.39610 -0.39170 -0.37495 -0.36538 -0.35993 -0.35521 -0.34952 -0.34352 -0.34065 -0.33053 -0.32657 -0.31699 -0.28832 -0.27706 -0.25133 -0.23544 -0.21765 -0.21122 -0.20936 -0.20420</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.09495 -0.02162 0.00795 0.01117 0.01941 0.03986 0.04586 0.06009 0.07228 0.08099 0.08392 0.09008 0.09805 0.10588 0.11550 0.11852 0.12711 0.13022 0.14153 0.15347 0.16447 0.17005 0.17474 0.18035 0.18892 0.19655 0.19995 0.21525 0.22836 0.24141 0.25235 0.25934 0.26259 0.27240 0.27734 0.28009 0.28706 0.29528 0.31087 0.32055 0.32604 0.34215 0.34786 0.35631 0.36282 0.37105 0.37708 0.38487 0.38554 0.39519 0.40669 0.41089 0.41309 0.42138 0.43683 0.44689 0.45533 0.46089 0.49987 0.50991 0.51516 0.52999 0.53408 0.56407 0.57534 0.58738 0.59655 0.61814 0.63131 0.65181 0.65506 0.67135 0.70496 0.73362 0.74916 0.75613 0.76910 0.77892 0.78832 0.79807 0.80179 0.81339 0.82028 0.83340 0.87320 0.88789 0.89505 0.91157 0.92522 0.95107 0.95479 0.97142 0.99898 1.02510 1.03576 1.06137 1.08137 1.11802 1.13214 1.16297 1.20318 1.21690 1.22369 1.27799 1.32788 1.35160 1.36839 1.43665 1.55521 1.56370 1.65601 1.70418 5.15173 5.16955 5.23544 7.43933 22.31924 22.37427 22.45206 22.47783 22.52971 22.58579 22.61120 22.64248 22.65786 22.70080 31.45574 31.50673 41.45141 41.53288 41.55341 191.67992</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               dictRef="x:label"
                               size="196">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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="196">0.74106 1.22732 0.97817 1.00789 1.07701 0.86814 1.80730 1.79286 1.79453 0.20973 0.21217 0.21212 0.81063 0.62343 0.64251 0.83005 0.43406 0.52092 1.13251 0.85922 0.97346 0.84215 1.07165 1.23059 1.08312 0.27404 0.41100 0.39153 1.13238 0.85936 0.95520 0.89272 1.01107 1.19558 1.23236 0.23388 0.43900 0.47788 1.13254 0.85917 0.97692 0.85045 1.27447 1.06093 1.03873 0.44998 0.29254 0.31862 1.15908 0.83126 0.81441 0.72095 0.94205 0.98872 1.20312 0.10164 0.20081 0.45988 1.15908 0.83130 0.81769 0.70080 0.95348 0.98010 1.19996 0.11985 0.19385 0.45274 1.17441 0.81406 0.73323 0.55991 0.84281 0.82923 0.89990 0.02369 0.06962 0.09902 1.17441 0.81414 0.73511 0.54351 0.77388 0.87072 0.92878 0.00183 0.06867 0.15577 1.17446 0.81396 0.71222 0.76465 0.87388 0.85444 0.84269 0.08534 0.24064 0.12467 1.17438 0.81413 0.71934 0.79107 0.92031 0.89677 0.81695 0.28263 0.15629 0.13795 1.17432 0.81420 0.72559 0.61045 0.84558 0.92511 0.88043 0.01628 0.23396 0.13692 1.17452 0.81446 0.79352 0.11704 0.86721 0.84096 0.78227 0.09238 0.18387 0.15343 1.17425 0.81419 0.72378 0.66300 0.86066 0.93590 0.88630 0.05674 0.19166 0.13104 1.17453 0.81400 0.76625 0.49697 0.90465 0.86693 0.77868 0.00240 0.11641 0.15412 1.17438 0.81413 0.75625 0.51808 0.88406 0.89917 0.83767 0.05841 0.17838 0.21829 1.17467 0.81400 0.80993 0.22848 0.86060 0.78532 0.78732 0.12517 0.10121 0.14258 0.51659 0.24042 0.51725 0.22530 0.51135 0.20989 0.50814 0.22235 0.51142 0.22976 0.51330 0.26041 0.51139 0.26376 0.49041 0.19275 0.49041 0.18729 0.50212 0.26073 0.51243 0.27549 0.50992 0.22858 0.51004 0.22959 0.47390 0.14874</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 O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.210110 -0.269271 -0.429428 -0.254356 -0.421903 -0.408867 -0.045876 -0.066803 -0.486965 -0.709831 -0.362842 0.180334 -0.437516 -0.074939 -0.338818 0.170706 0.242983 0.257453 0.278758 0.269504 0.258821 0.226284 0.224848 0.316849 0.322305 0.237153 0.212078 0.261505 0.260367 0.377356</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">-9.30067292e-01 -2.96957967e-01 7.25830385e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3640 -0.7548 1.8449</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0922</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.4266 -96.7774 -105.2839</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.5066 10.7719 -1.6534</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.2640 16.3853 7.8787 -21.5066 10.7719 -1.6534</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-298.8078 27.7269 36.0909 21.5420 -46.2407 34.7446 -5.9750 16.2242 10.8411 -19.9085</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8364.0302 -638.9739 -491.9991 -746.8855 100.6750 50.3159 -35.5401 42.8228 -37.7147 -1527.9285 -1488.5602 -195.7105 80.7456 19.6607 0.8914</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">-1121.7365308</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.644E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.508E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.0396689,12.1820357,5.8576333,-15.9896414,8.0086761,-1.2292624</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9300673 -0.296958 0.7258304</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="1.46328617"
                        y3="-1.13538668"
                        z3="-1.56286415">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014308 -0.000010835 -0.000060121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000036993 -0.000012222 0.000015965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028072 -0.000034493 0.000000911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009662 -0.000013891 -0.000015148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002280 0.000010301 -0.000023970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010288 0.000000886 0.000031411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000063425 -0.000014104 -0.000037934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000035642 -0.000050697 -0.000035507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011171 0.000042725 0.000074272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000060095 0.000026754 0.000085799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021202 -0.000015444 -0.000050701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000046324 0.000037908 0.000028372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005387 0.000020454 0.000041270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005170 0.000007375 -0.000018529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007405 -0.000013072 -0.000005198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000054530 0.000024040 -0.000018041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003366 0.000000961 0.000012016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003463 0.000003876 0.000002979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002780 0.000004268 0.000004260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005770 -0.000003136 -0.000008721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006750 -0.000005715 -0.000011135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008552 -0.000000718 0.000009501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000010905 -0.000005882 0.000007959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004302 0.000010659 0.000020192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000862 -0.000007194 -0.000003141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007125 -0.000002934 -0.000003330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003965 0.000006060 -0.000007131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002125 -0.000005263 -0.000010160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002162 0.000002107 -0.000006351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007054 -0.000002773 -0.000019788</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.49984166"
                        y3="1.18929958"
                        z3="-0.16128338"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.34894734"
                        y3="1.04766826"
                        z3="-0.06388747"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.54698592"
                        y3="-0.84744509"
                        z3="1.02511455"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.14744905"
                        y3="1.3244839"
                        z3="0.19629888"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.15359856"
                        y3="-0.62807299"
                        z3="0.5871357"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.03499684"
                        y3="0.47105935"
                        z3="0.61575172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.75032386"
                        y3="-0.92699278"
                        z3="0.88307112"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.91518638"
                        y3="0.31521338"
                        z3="-0.45851952"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.13290649"
                        y3="-2.0164609"
                        z3="-0.03223724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47827509"
                        y3="0.09345416"
                        z3="0.16898402"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.39356902"
                        y3="0.68488755"
                        z3="0.16358398"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.61189843"
                        y3="-0.00654531"
                        z3="-0.88418842"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.94960924"
                        y3="-0.2773733"
                        z3="-0.25022072"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.06891571"
                        y3="0.48230399"
                        z3="-0.41473266"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.33522528"
                        y3="0.12514951"
                        z3="0.25830879"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.57272531"
                        y3="0.85216406"
                        z3="1.54937024"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.62466644"
                        y3="-1.23236874"
                        z3="1.94081926"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.90078"
                        y3="1.20103038"
                        z3="-1.11958134"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88831749"
                        y3="-2.74498606"
                        z3="-0.36684141"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.31205462"
                        y3="-2.55004013"
                        z3="0.47655395"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.4707437"
                        y3="-0.8246311"
                        z3="0.79025628"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.69473983"
                        y3="0.93901264"
                        z3="0.85468764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.05781424"
                        y3="2.30615612"
                        z3="-0.05062455"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9109967"
                        y3="-1.3028839"
                        z3="0.64878039"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.35078456"
                        y3="-0.83929064"
                        z3="-1.57183764"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.64844723"
                        y3="0.91859945"
                        z3="-1.49099934"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0276998"
                        y3="-1.16290519"
                        z3="0.40049351"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.08006733"
                        y3="1.37849999"
                        z3="-1.04363365"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.18667437"
                        y3="0.77940148"
                        z3="0.40194148"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9,11-13H,1,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,15,10,8,9,16,7,12,6,5,3,4,2,1/CRV:2.3,4.3,8.3,10.3,14.1,15.1/rA:30SO1OO1NNCCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s2s5s6;s11;s13;s14;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s13;s13;s14;s15;s3;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N2O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.46329"
                        y3="-1.13539"
                        z3="-1.56286"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.49984"
                        y3="1.1893"
                        z3="-0.16128"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.34895"
                        y3="1.04767"
                        z3="-0.06389"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.54699"
                        y3="-0.84745"
                        z3="1.02511"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.14745"
                        y3="1.32448"
                        z3="0.1963"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.1536"
                        y3="-0.62807"
                        z3="0.58714"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.0350"
                        y3="0.47106"
                        z3="0.61575"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.75032"
                        y3="-0.92699"
                        z3="0.88307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.91519"
                        y3="0.31521"
                        z3="-0.45852"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.13291"
                        y3="-2.01646"
                        z3="-0.03224"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47828"
                        y3="0.09345"
                        z3="0.16898"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.39357"
                        y3="0.68489"
                        z3="0.16358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6119"
                        y3="-0.00655"
                        z3="-0.88419"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.94961"
                        y3="-0.27737"
                        z3="-0.25022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.06892"
                        y3="0.4823"
                        z3="-0.41473"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.33523"
                        y3="0.12515"
                        z3="0.25831"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.57273"
                        y3="0.85216"
                        z3="1.54937"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.62467"
                        y3="-1.23237"
                        z3="1.94082"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.90078"
                        y3="1.20103"
                        z3="-1.11958"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88832"
                        y3="-2.74499"
                        z3="-0.36684"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.31206"
                        y3="-2.55004"
                        z3="0.47655"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.47074"
                        y3="-0.82463"
                        z3="0.79026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.69474"
                        y3="0.93901"
                        z3="0.85469"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.05781"
                        y3="2.30616"
                        z3="-0.05063"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.9110"
                        y3="-1.30288"
                        z3="0.64878"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.35079"
                        y3="-0.83929"
                        z3="-1.57184"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.64845"
                        y3="0.9186"
                        z3="-1.4910"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.0277"
                        y3="-1.16291"
                        z3="0.40049"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.08007"
                        y3="1.3785"
                        z3="-1.04363"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.18667"
                        y3="0.7794"
                        z3="0.40194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C10H14N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</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/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9,11-13H,1,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,15,10,8,9,16,7,12,6,5,3,4,2,1/CRV:2.3,4.3,8.3,10.3,14.1,15.1/rA:30SO1OO1NNCCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s2s5s6;s11;s13;s14;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s13;s13;s14;s15;s3;/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-16360.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=000278169-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278169</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 16 14 14 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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">0.000331 0.000094 0.090328 0.031383</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">-4.068484e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1162.3449323742</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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="1.463286"
                                 y3="-1.135387"
                                 z3="-1.562864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.499842"
                                 y3="1.1893"
                                 z3="-0.161283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.348947"
                                 y3="1.047668"
                                 z3="-0.063887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.546986"
                                 y3="-0.847445"
                                 z3="1.025115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.147449"
                                 y3="1.324484"
                                 z3="0.196299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.153599"
                                 y3="-0.628073"
                                 z3="0.587136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.034997"
                                 y3="0.471059"
                                 z3="0.615752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.750324"
                                 y3="-0.926993"
                                 z3="0.883071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.915186"
                                 y3="0.315213"
                                 z3="-0.45852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.132906"
                                 y3="-2.016461"
                                 z3="-0.032237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.478275"
                                 y3="0.093454"
                                 z3="0.168984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.393569"
                                 y3="0.684888"
                                 z3="0.163584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.611898"
                                 y3="-0.006545"
                                 z3="-0.884188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.949609"
                                 y3="-0.277373"
                                 z3="-0.250221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.068916"
                                 y3="0.482304"
                                 z3="-0.414733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.335225"
                                 y3="0.12515"
                                 z3="0.258309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.572725"
                                 y3="0.852164"
                                 z3="1.54937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.624666"
                                 y3="-1.232369"
                                 z3="1.940819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.90078"
                                 y3="1.20103"
                                 z3="-1.119581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.888317"
                                 y3="-2.744986"
                                 z3="-0.366841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.312055"
                                 y3="-2.55004"
                                 z3="0.476554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.470744"
                                 y3="-0.824631"
                                 z3="0.790256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.69474"
                                 y3="0.939013"
                                 z3="0.854688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.057814"
                                 y3="2.306156"
                                 z3="-0.050625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.910997"
                                 y3="-1.302884"
                                 z3="0.64878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.350785"
                                 y3="-0.839291"
                                 z3="-1.571838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.648447"
                                 y3="0.918599"
                                 z3="-1.490999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.0277"
                                 y3="-1.162905"
                                 z3="0.400494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.080067"
                                 y3="1.3785"
                                 z3="-1.043634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.186674"
                                 y3="0.779401"
                                 z3="0.401941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9,11-13H,1,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,15,10,8,9,16,7,12,6,5,3,4,2,1/CRV:2.3,4.3,8.3,10.3,14.1,15.1/rA:30SO1OO1NNCCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s2s5s6;s11;s13;s14;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s13;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.864400 0.000000 8.248857 11.850036 0.000000 7.478266 11.295498 2.328201 0.000000 3.461506 2.383252 9.503992 8.999856 0.000000 3.481042 2.382298 10.655300 9.712945 2.231047 0.000000 2.766566 3.622817 8.431186 7.706653 1.463497 2.386919 0.000000 2.771731 3.623427 9.359100 8.298907 2.387156 1.464961 1.593016 0.000000 1.903741 4.676692 7.311625 6.731464 2.535826 3.531360 1.559591 2.590497 0.000000 1.888783 4.650786 9.018410 7.839983 3.499063 2.528724 2.572398 1.551107 2.664819 0.000000 2.877326 6.086693 5.952272 5.225905 3.829106 4.706348 2.580450 3.460503 1.544238 3.363108 0.000000 3.857536 1.258495 10.751047 10.094796 1.401060 1.400303 2.411025 2.411654 3.552861 3.527921 4.907615 0.000000 3.345391 7.247723 4.921777 4.453927 5.058703 5.982645 3.972124 4.795770 2.582804 4.334644 1.550572 6.135270 0.000000 4.683253 8.576262 3.653211 2.949209 6.319766 7.160986 5.114329 5.847700 3.915506 5.376235 2.533917 7.417509 1.504903 0.000000 5.877107 9.598188 2.375136 2.454809 7.290991 8.357418 6.190297 7.083251 4.987094 6.697218 3.658501 8.484642 2.548784 1.362726 0.000000 7.150201 10.895281 1.408006 1.256493 8.567264 9.524351 7.386988 8.177618 6.294252 7.774567 4.857875 9.745343 3.896897 2.472204 1.477864 0.000000 3.694365 4.296771 8.086638 7.338515 2.129235 3.126964 1.109315 2.235194 2.179976 3.323295 2.586060 3.147308 4.098952 4.996587 5.985199 7.065066 0.000000 3.692425 4.306965 9.473286 8.231803 3.139132 2.129617 2.237226 1.108095 3.327786 2.179353 3.811227 3.156494 5.237536 6.065082 7.300190 8.248246 2.367507 0.000000 2.443718 4.697855 7.327793 7.097158 2.606588 4.103576 2.197882 3.458310 1.105387 3.612852 2.188359 3.756659 2.797713 4.215087 5.070627 6.476408 2.774260 4.273086 0.000000 2.460080 4.726619 9.990148 8.757428 4.116414 2.644302 3.469379 2.210525 3.642316 1.101524 4.435966 3.783011 5.293264 6.339093 7.669471 8.732419 4.282772 2.771789 4.481960 0.000000 2.486632 5.650403 8.480951 7.088455 4.296411 3.432282 3.109511 2.206390 3.039991 1.103345 3.207482 4.478665 4.107370 4.884158 6.240541 7.168724 3.576853 2.367124 4.097233 1.798311 0.000000 3.061734 6.372538 6.228028 5.081723 4.250035 4.632973 2.826305 3.224030 2.186204 2.979253 1.108565 5.131560 2.185237 2.743512 4.013343 4.984800 2.750211 3.327403 3.103523 4.038555 2.500763 0.000000 3.847697 6.282331 5.729367 5.173468 3.917203 5.102326 2.779845 3.918067 2.169217 4.185337 1.109963 5.141312 2.181501 2.790135 3.633879 4.748910 2.373083 4.112546 2.551877 5.282261 4.042735 1.778979 0.000000 4.083333 2.687585 9.490581 9.227405 1.016211 3.196433 2.204040 3.379289 2.953149 4.420499 4.177105 2.111548 5.277274 6.542445 7.365412 8.677288 2.622893 4.083458 2.648918 5.063868 5.187315 4.791621 4.095160 0.000000 4.099529 2.685874 11.524727 10.474658 3.196546 1.016278 3.379251 2.205605 4.450939 2.948010 5.587863 2.110541 6.824855 7.978032 9.217201 10.352624 4.074231 2.627099 5.047626 2.683725 3.812800 5.404801 6.040926 4.116871 0.000000 2.829620 7.282578 5.551230 4.934808 5.295502 5.916420 4.238642 4.780519 2.776145 3.986503 2.159108 6.191318 1.111084 2.149107 3.236316 4.489471 4.598899 5.319538 3.071969 4.801424 3.770052 2.520749 3.079089 5.625271 6.660028 0.000000 3.729196 7.275951 4.914062 4.964710 5.100229 6.354099 4.266902 5.328377 2.828834 5.004118 2.192193 6.268829 1.106999 2.159375 2.684655 4.157159 4.429922 5.887574 2.591578 5.938671 4.966618 3.103218 2.532236 5.113598 7.248444 1.784745 0.000000 4.901478 8.863827 4.016586 2.614664 6.660425 7.203606 5.324197 5.802939 4.297568 5.248587 2.851597 7.651516 2.234294 1.101678 2.110791 2.646502 5.152119 5.858896 4.830297 6.171794 4.556688 2.608518 3.172862 7.019357 7.943812 2.608997 3.132530 0.000000 6.108845 9.622318 2.493425 3.374375 7.333303 8.630122 6.400861 7.462019 5.140573 7.151903 4.011819 8.587257 2.834719 2.156236 1.094901 2.200310 6.241375 7.789547 4.984586 8.125242 6.842469 4.609138 3.906048 7.266083 9.533799 3.556203 2.514840 3.106722 0.000000 9.074617 12.705626 0.995364 2.392394 10.350531 11.428783 9.229301 10.093919 8.160637 9.739606 6.747400 11.583081 5.774943 4.415292 3.236609 1.968893 8.834532 10.133003 8.240128 10.701298 9.127932 6.915737 6.509659 10.367513 12.278049 6.369738 5.854448 4.590166 3.478450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N2O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.421863"
                                 y3="1.271408"
                                 z3="1.257816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.410749"
                                 y3="-1.330808"
                                 z3="0.268045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.434844"
                                 y3="-1.011968"
                                 z3="0.208061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.612466"
                                 y3="0.647637"
                                 z3="-1.202586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.053769"
                                 y3="-1.487918"
                                 z3="-0.047952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.086769"
                                 y3="0.348046"
                                 z3="-0.782609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.951301"
                                 y3="-0.703571"
                                 z3="-0.605795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.685953"
                                 y3="0.613294"
                                 z3="-1.119463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.842645"
                                 y3="-0.34202"
                                 z3="0.429815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.092748"
                                 y3="1.85729"
                                 z3="-0.407764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.552197"
                                 y3="-0.21139"
                                 z3="-0.219818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.30983"
                                 y3="-0.873357"
                                 z3="-0.1351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.675693"
                                 y3="0.091704"
                                 z3="0.804957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.014088"
                                 y3="0.26856"
                                 z3="0.140011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.143633"
                                 y3="-0.431478"
                                 z3="0.441836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.409617"
                                 y3="-0.177744"
                                 z3="-0.277181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.475761"
                                 y3="-1.235735"
                                 z3="-1.455055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.556576"
                                 y3="0.729247"
                                 z3="-2.213854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.819856"
                                 y3="-1.096906"
                                 z3="1.236976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.861958"
                                 y3="2.620793"
                                 z3="-0.210953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.276189"
                                 y3="2.30625"
                                 z3="-0.998557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.535466"
                                 y3="0.582389"
                                 z3="-0.993479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.787152"
                                 y3="-1.16098"
                                 z3="-0.74431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.950975"
                                 y3="-2.408979"
                                 z3="0.368899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.853971"
                                 y3="0.988722"
                                 z3="-0.966338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.396279"
                                 y3="1.028286"
                                 z3="1.333397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.721662"
                                 y3="-0.711093"
                                 z3="1.565779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.083704"
                                 y3="1.026526"
                                 z3="-0.656442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.163584"
                                 y3="-1.202308"
                                 z3="1.219159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.272027"
                                 y3="-0.816256"
                                 z3="-0.293507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9,11-13H,1,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,15,10,8,9,16,7,12,6,5,3,4,2,1/CRV:2.3,4.3,8.3,10.3,14.1,15.1/rA:30SO1OO1NNCCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s2s5s6;s11;s13;s14;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s13;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3678641 0.1460906 0.1422312</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= 8256 NPrTT= 41418 LenC2= 7008 LenP2D= 22652.</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= 196 RedAO= T EigKep= 2.04D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 186 186 187 187 187 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">-1121.38137223863</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.23307776293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.148294475704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.59714273740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364064974473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.62282965311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025686915708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.71986867557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097039022456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73266284562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012794170058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73603803023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003375184611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73625163747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213607233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73627261840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020980928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73644064820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168029806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73643893640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001711803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73644118241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002246009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73644115527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73644119267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73644119926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73644119941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73644119942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.73644119938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</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">-1121.73644120</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">1.117253955933e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.960994705087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.559659375580e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   402653184 MDV=   216146180</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146180 LenY=   216107323</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=  19306 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= 402652684 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=190202064.</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= 19306 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= 9.08D-15 1.08D-09 XBig12= 3.08D+02 9.58D+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= 9.08D-15 1.08D-09 XBig12= 9.00D+01 2.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 4.14D-01 6.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 4.06D-04 2.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 6.59D-08 3.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 6.38D-12 1.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 1.37D-15 4.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.21D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 434 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 150.32 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">216.596 11.262 123.785 5.184 -11.963 110.568</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">319.783 31.741 236.511 15.773 -37.673 213.891</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">PT1472.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T18:08:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-88.08849 -18.81100 -18.76455 -18.72540 -14.02280 -14.02250 -10.03884 -10.02237 -9.97697 -9.97568 -9.95486 -9.94401 -9.93886 -9.92733 -9.92706 -9.92209 -7.68936 -5.71256 -5.70845 -5.69813 -1.01395 -0.95874 -0.93359 -0.88894 -0.81811 -0.78245 -0.75424 -0.71416 -0.67375 -0.66694 -0.61755 -0.58604 -0.57346 -0.55718 -0.52975 -0.50803 -0.48703 -0.46945 -0.45967 -0.44768 -0.43782 -0.42942 -0.41787 -0.40310 -0.39610 -0.39170 -0.37495 -0.36539 -0.35993 -0.35521 -0.34952 -0.34352 -0.34065 -0.33053 -0.32656 -0.31700 -0.28832 -0.27706 -0.25133 -0.23544 -0.21765 -0.21122 -0.20936 -0.20416</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.09495 -0.02161 0.00796 0.01116 0.01942 0.03986 0.04586 0.06011 0.07227 0.08099 0.08392 0.09009 0.09801 0.10589 0.11550 0.11850 0.12709 0.13022 0.14153 0.15348 0.16446 0.17005 0.17474 0.18035 0.18891 0.19653 0.19995 0.21524 0.22830 0.24142 0.25235 0.25938 0.26259 0.27239 0.27734 0.28009 0.28704 0.29531 0.31085 0.32054 0.32604 0.34214 0.34786 0.35632 0.36282 0.37105 0.37705 0.38489 0.38558 0.39520 0.40670 0.41088 0.41311 0.42137 0.43685 0.44688 0.45534 0.46091 0.49986 0.50993 0.51518 0.52999 0.53407 0.56407 0.57532 0.58740 0.59655 0.61815 0.63133 0.65181 0.65508 0.67137 0.70495 0.73363 0.74915 0.75615 0.76911 0.77891 0.78833 0.79805 0.80181 0.81340 0.82028 0.83341 0.87320 0.88788 0.89505 0.91157 0.92523 0.95107 0.95480 0.97143 0.99898 1.02511 1.03575 1.06136 1.08138 1.11802 1.13214 1.16295 1.20319 1.21689 1.22365 1.27800 1.32790 1.35161 1.36840 1.43666 1.55520 1.56370 1.65599 1.70420 5.15174 5.16956 5.23549 7.43936 22.31925 22.37427 22.45207 22.47783 22.52972 22.58580 22.61120 22.64249 22.65787 22.70081 31.45573 31.50674 41.45141 41.53289 41.55341 191.67996</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 O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.210149 -0.269210 -0.429436 -0.254359 -0.421967 -0.408863 -0.046031 -0.066722 -0.486855 -0.709973 -0.362780 0.180306 -0.437533 -0.074911 -0.338810 0.170720 0.243052 0.257486 0.278743 0.269552 0.258798 0.226253 0.224832 0.316853 0.322324 0.237113 0.212075 0.261504 0.260332 0.377359</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.210149 -0.269210 -0.052077 -0.254359 -0.105115 -0.086539 0.197021 0.190764 -0.208112 -0.181624 0.088305 0.180306 0.011656 0.186592 -0.078478 0.170720</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">-9.31309455e-01 1.79743168e-01 -7.61812029e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16596027e+02 1.12615138e+01 1.23784681e+02 5.18362228e+00 -1.19631223e+01 1.10567839e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-19.2508 -0.0019 -0.0019 -0.0015 3.4903 6.1452 25.8958 30.2245 36.1711</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">25.8023 29.7761 36.0354 61.8360 74.0522 91.7221 133.3369 151.3891 161.9666 187.6290 209.5871 257.4741 329.0440 332.6390 341.5061 401.9052 427.4810 443.9516 472.8320 514.1580 540.9582 570.8339 589.5148 611.1148 629.3405 658.1999 685.8563 692.4011 706.1897 784.7907 804.9470 830.2099 868.1386 882.0208 908.7890 967.9269 970.3273 990.4303 1009.5352 1018.7272 1032.0963 1055.0873 1062.8330 1066.6908 1093.9557 1107.6515 1149.9689 1155.5328 1168.1357 1214.7633 1228.8615 1233.6679 1252.2669 1255.9765 1277.3924 1280.5305 1302.5615 1303.3632 1327.2816 1335.0624 1349.9064 1353.5324 1379.8073 1394.4198 1442.5300 1453.9802 1465.6881 1639.5566 1663.6564 1702.8392 2953.8562 2960.2520 2967.0302 2984.1780 3010.2729 3025.3237 3032.2108 3043.7458 3091.5665 3106.8745 3155.7593 3523.1323 3629.4590 3633.2845</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">6.6663 5.5054 6.0562 5.8862 5.3998 4.1950 3.8330 3.8064 4.1069 3.6937 3.7468 5.1338 2.2056 1.8537 2.2558 4.1161 3.9722 1.0753 4.1287 3.9447 5.0418 4.8282 1.3689 3.7477 4.8095 3.7441 4.0078 4.0936 11.6270 1.4725 3.0734 3.8527 1.9688 2.0913 4.0225 4.3862 2.1452 1.5540 1.8424 2.3252 3.0422 1.9117 1.6957 2.1630 2.0295 1.7046 1.4837 1.2790 1.3854 1.4214 1.3129 1.3431 1.5906 2.0330 1.2177 1.3167 1.4350 1.3409 1.3319 1.5300 1.6065 1.7099 1.6814 2.1917 1.0994 1.0862 1.1008 8.6076 6.2342 7.3305 1.0615 1.0775 1.0671 1.0845 1.0967 1.0632 1.0919 1.0956 1.0906 1.1051 1.0927 1.0640 1.0782 1.0813</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0026 0.0029 0.0046 0.0133 0.0174 0.0208 0.0402 0.0514 0.0635 0.0766 0.0970 0.2005 0.1407 0.1209 0.1550 0.3917 0.4277 0.1249 0.5438 0.6144 0.8693 0.9269 0.2803 0.8246 1.1223 0.9557 1.1108 1.1563 3.4163 0.5343 1.1733 1.5646 0.8742 0.9586 1.9574 2.4212 1.1900 0.8982 1.1063 1.4217 1.9093 1.2539 1.1285 1.4500 1.4310 1.2322 1.1561 1.0062 1.1138 1.2358 1.1681 1.2043 1.4696 1.8895 1.1707 1.2721 1.4344 1.3421 1.3824 1.6068 1.7248 1.8457 1.8861 2.5108 1.3479 1.3529 1.3933 13.6328 10.1662 12.5236 5.4570 5.5633 5.5347 5.6903 5.8555 5.7333 5.9148 5.9804 6.1416 6.2847 6.4116 7.7814 8.3686 8.4101</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.7475 3.4869 2.0188 0.3237 0.2069 3.3110 0.8270 0.5089 4.9195 1.9587 1.4500 2.9822 5.3381 1.2547 0.9339 21.3264 34.1375 281.8036 1.4054 11.9570 6.9146 11.9161 94.1391 14.4053 2.7410 10.4118 40.8681 26.4839 25.8807 16.0125 3.0414 14.0360 9.7198 5.5892 5.8286 2.4394 40.0417 17.3931 152.5198 85.0724 9.1674 151.5106 21.1565 54.0112 20.6726 27.9655 21.1329 6.0994 1.6753 18.4691 18.4902 5.5678 37.6367 96.8688 21.2960 7.2729 8.5174 2.5086 32.7325 32.3682 12.3719 36.1180 6.0863 110.0077 7.0513 5.5234 14.2102 282.5009 158.8607 638.1364 7.1144 19.0980 22.0968 65.9520 7.2367 41.1738 6.8611 43.4067 6.9542 10.4167 6.3418 44.0943 81.1797 11.1242</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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               </property>
               <property>
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               <property>
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                  <atom elementType="H"
                        id="a30"
                        x3="-7.186674"
                        y3="0.779401"
                        z3="0.401941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h2,4,6-7,9,11-13H,1,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,11,15,10,8,9,16,7,12,6,5,3,4,2,1/CRV:2.3,4.3,8.3,10.3,14.1,15.1/rA:30SO1OO1NNCCCCCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s2s5s6;s11;s13;s14;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s13;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
