<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230092</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-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="-2.44869"
                        y3="1.35928"
                        z3="1.14241"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.18862"
                        y3="-1.77448"
                        z3="-1.17071"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.60968"
                        y3="-1.69016"
                        z3="1.5496"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.0302"
                        y3="-2.03129"
                        z3="0.07641"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.1074"
                        y3="-0.2784"
                        z3="0.5848"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.14689"
                        y3="0.82848"
                        z3="-2.32634"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0376"
                        y3="-1.02847"
                        z3="1.11247"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.93332"
                        y3="-0.15293"
                        z3="1.9894"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.41568"
                        y3="-0.74625"
                        z3="0.8031"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.88137"
                        y3="-1.65573"
                        z3="-0.00422"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.47984"
                        y3="0.03356"
                        z3="0.10278"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.55866"
                        y3="0.52155"
                        z3="0.85299"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.42499"
                        y3="0.24017"
                        z3="-1.28225"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.89832"
                        y3="0.86808"
                        z3="0.16036"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5765"
                        y3="1.23527"
                        z3="0.21456"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.44915"
                        y3="0.95057"
                        z3="-1.91418"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.52104"
                        y3="1.45068"
                        z3="-1.16662"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.48919"
                        y3="0.8523"
                        z3="-1.22217"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.63945"
                        y3="-1.89688"
                        z3="1.7395"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.37031"
                        y3="0.18105"
                        z3="2.89164"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.80342"
                        y3="-0.73083"
                        z3="2.36404"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.09433"
                        y3="0.49181"
                        z3="-0.05235"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.60333"
                        y3="0.33495"
                        z3="1.92746"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.59595"
                        y3="-0.16032"
                        z3="-1.86796"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.30461"
                        y3="-0.12882"
                        z3="0.4705"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.71333"
                        y3="1.60758"
                        z3="0.34352"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.41569"
                        y3="1.61891"
                        z3="0.79351"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.41232"
                        y3="1.11278"
                        z3="-2.99088"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.31691"
                        y3="2.0062"
                        z3="-1.66256"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.74048"
                        y3="-2.16587"
                        z3="-1.9098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C12H12N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.20499999999987</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/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10,14,16H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,18,14,8,11,7,9,10,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.3,12.3,13.1,15.1,17.1/rA:30SOO1O1NN1CCC3C3C3C3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;;;;s5;s1s7;s3s5;s2s4s7;s9;s11;s11;s1;s12;s13;s15s16;s6s14;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3642.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=000230092.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000230092</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 12 12 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 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</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 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 14 10 30 9 10 7 9 22 18 8 10 19 20 21 11 12 13 15 23 16 24 18 25 26 17 27 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8083 1.8186 1.3619 1.002 1.219 1.2113 1.467 1.4065 1.0197 1.1563 1.529 1.5338 1.1427 1.1147 1.1097 1.4937 1.4017 1.4014 1.3975 1.0915 1.3975 1.0912 1.4419 1.1203 1.1156 1.399 1.0893 1.3993 1.0895 1.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">8 10 7 7 9 5 5 5 8 8 10 1 1 1 7 7 20 3 3 5 2 2 4 9 9 12 11 11 15 11 11 16 1 1 1 18 18 25 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">14 30 9 22 22 8 10 19 10 19 19 7 20 21 20 21 21 5 11 11 4 7 7 12 13 13 15 23 23 16 24 24 18 25 26 25 26 26 17 27 27 17 28 28 16 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">104.7293 112.6874 120.0077 117.1633 122.1562 111.762 112.1236 108.2997 109.2369 108.9393 106.283 112.1599 105.8139 111.7265 109.8703 110.779 106.1884 120.0448 125.3116 114.6004 120.8236 112.2991 126.8757 118.63 120.8278 120.5141 119.5936 119.9246 120.4795 119.5489 120.4043 120.0424 107.1313 112.3306 108.3392 111.0146 111.8363 106.2271 120.0528 119.8785 120.0678 120.1001 119.8552 120.0446 120.1849 119.9181 119.8966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.0997</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7901</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 14 14 8 8 8 30 30 9 9 9 22 22 22 7 7 22 22 5 5 5 10 10 10 19 19 19 5 5 8 8 19 19 3 3 5 5 9 9 13 13 9 9 12 12 11 11 23 23 11 11 24 24 12 12 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 8 8 14 14 14 10 10 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">7 20 21 18 25 26 4 7 8 10 19 8 10 19 3 11 3 11 1 20 21 1 20 21 1 20 21 2 4 2 4 2 4 12 13 12 13 15 23 15 23 16 24 16 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">84.0205 -156.1915 -41.0543 -107.9089 14.2512 131.279 1.6405 -178.7872 124.971 -111.9877 4.9638 -64.2261 58.8152 175.7667 -7.9574 174.308 -178.2877 3.9777 53.3474 -64.0442 178.942 -71.3186 171.2898 54.276 172.9786 55.5871 -61.4268 20.382 -160.0772 144.8365 -35.6227 -97.7728 81.768 -50.2877 127.7935 127.3091 -54.6097 178.9782 -0.4813 0.8908 -178.5687 -178.6996 0.5397 -0.6546 178.5847 -0.49 179.8358 178.9665 -0.7077 0.0178 179.9061 -179.2243 0.664 -0.1406 -179.8983 179.533 -0.2247 0.3786 -179.8637 -179.5095 0.2483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</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= 9316 NPrTT= 47384 LenC2= 8237 LenP2D= 26533.</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= 212 RedAO= T EigKep= 9.96D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 43 out of a maximum of 150</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">0.00290 0.00449 0.00566 0.00712 0.00888 0.01360 0.01677 0.01682 0.02050 0.02089 0.02091 0.02100 0.02103 0.02108 0.02111 0.02114 0.02458 0.02786 0.04167 0.04510 0.04772 0.04821 0.05760 0.05952 0.06916 0.08247 0.08688 0.10574 0.11309 0.12861 0.14308 0.14771 0.14968 0.15403 0.15987 0.15994 0.16001 0.16026 0.16281 0.16583 0.17965 0.19876 0.20748 0.21817 0.21999 0.22018 0.22862 0.23400 0.23505 0.23844 0.24830 0.25326 0.26725 0.26804 0.29272 0.31043 0.31682 0.32038 0.32543 0.32699 0.32795 0.33194 0.34660 0.34697 0.34829 0.34886 0.34947 0.36500 0.40083 0.41486 0.41716 0.42744 0.44422 0.45247 0.45661 0.46036 0.47165 0.47555 0.50350 0.52204 0.81989 0.87126 0.97550 1.26707</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.55194522D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190994 0.00000302 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000105 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">3.57932 3.61546 2.62952 1.88466 2.41190 2.36134 2.75806 2.61761 1.92801 2.25597 2.94605 2.88423 2.09724 2.08266 2.08321 2.84182 2.68027 2.68359 2.66389 2.06896 2.66773 2.07243 2.76709 2.08409 2.08336 2.67408 2.06985 2.67277 2.06984 2.07038 1.78915 1.93108 2.09575 2.04922 2.13778 1.97858 1.96310 1.88805 1.90497 1.83419 1.88839 2.01077 1.82463 1.90027 1.88687 1.92524 1.91207 2.10410 2.13452 2.04456 2.15754 1.96779 2.15643 2.04639 2.15440 2.08226 2.10181 2.06031 2.12104 2.09809 2.11328 2.07128 1.97640 1.89282 1.83715 1.92248 1.93026 1.90168 2.09555 2.09267 2.09496 2.09718 2.09084 2.09513 2.09134 2.09713 2.09468 3.09882 3.14013 1.57090 -2.64419 -0.60200 -1.62894 0.51049 2.54362 0.18237 -2.90354 1.32070 -2.79077 -0.70609 -1.78973 0.38199 2.46667 -0.05610 3.08911 3.05269 -0.08528 1.01438 -1.01867 -3.10903 -1.18852 3.06161 0.97126 3.07272 1.03967 -1.05069 -0.06254 3.13469 2.14922 -0.93674 -2.14702 1.05021 -0.26415 2.85937 2.87376 -0.28591 3.13985 0.00482 0.01555 -3.11948 -3.13599 -0.03011 -0.01282 3.09306 -0.00604 3.13720 3.12876 -0.01118 0.00062 3.13398 -3.10612 0.02724 -0.00631 -3.14004 3.13363 -0.00010 0.00900 -3.14044 -3.12433 0.00941</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">-0.00003 0.00001 0.00007 -0.00001 0.00006 0.00002 0.00004 -0.00012 0.00008 -0.00004 -0.00026 -0.00012 -0.00014 -0.00004 0.00005 0.00008 0.00007 0.00006 0.00006 0.00002 0.00003 0.00001 -0.00008 -0.00003 0.00003 0.00006 0.00002 0.00005 0.00003 0.00002 -0.00037 -0.00005 -0.00008 0.00007 0.00001 -0.00008 0.00000 0.00007 0.00004 -0.00002 0.00000 -0.00011 0.00001 0.00007 0.00004 0.00001 -0.00001 -0.00009 0.00007 0.00002 0.00008 -0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00008 -0.00007 0.00007 -0.00002 0.00006 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00000 -0.00001 -0.00002 0.00000 0.00010 -0.00004 0.00003 -0.00008 0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00001 -0.00007 0.00000 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 0.00002 0.00004 0.00013 -0.00004 0.00005 -0.00005 0.00004 0.00005 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">-0.00004 -0.00018 0.00000 0.00002 -0.00005 -0.00001 -0.00014 0.00003 0.00003 -0.00004 0.00005 -0.00020 -0.00012 0.00005 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00007 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00015 -0.00015 0.00030 -0.00015 -0.00006 0.00027 -0.00003 0.00000 -0.00044 0.00022 0.00021 -0.00026 0.00006 -0.00003 -0.00013 0.00014 -0.00002 0.00010 -0.00009 0.00002 -0.00008 0.00006 0.00005 -0.00009 0.00004 -0.00003 0.00004 -0.00001 -0.00001 -0.00009 0.00010 0.00016 -0.00006 -0.00027 0.00015 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00031 0.00003 0.00041 0.00031 0.00036 0.00081 0.00107 0.00097 0.00002 -0.00004 0.00074 0.00091 0.00133 0.00070 0.00087 0.00129 -0.00054 -0.00057 -0.00050 -0.00052 0.00007 0.00029 0.00021 -0.00025 -0.00003 -0.00011 -0.00028 -0.00006 -0.00013 0.00001 -0.00005 0.00014 0.00007 -0.00027 -0.00033 -0.00155 -0.00178 -0.00152 -0.00175 -0.00016 -0.00003 0.00006 0.00019 0.00019 -0.00006 -0.00004 -0.00029 -0.00003 -0.00002 -0.00016 -0.00015 -0.00002 -0.00013 0.00023 0.00012 -0.00003 0.00005 -0.00004 0.00004 0.00005 -0.00002 0.00016 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00020 0.00036 0.00007 -0.00002 0.00010 0.00012 0.00011 -0.00047 0.00011 0.00010 -0.00065 0.00027 -0.00049 -0.00002 0.00003 0.00039 0.00001 0.00013 0.00008 0.00004 0.00003 0.00003 0.00008 -0.00003 -0.00005 0.00005 0.00004 0.00007 0.00005 0.00003 -0.00100 -0.00056 -0.00023 0.00030 0.00003 -0.00045 0.00004 -0.00007 0.00022 0.00041 -0.00013 -0.00076 -0.00042 0.00056 -0.00002 0.00066 -0.00007 -0.00036 0.00008 0.00028 0.00003 0.00014 -0.00020 0.00003 0.00004 -0.00008 0.00004 0.00007 -0.00011 0.00006 0.00025 -0.00031 -0.00066 -0.00051 0.00066 -0.00054 0.00051 0.00063 0.00003 -0.00008 0.00005 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00101 0.00005 0.00008 -0.00065 -0.00068 -0.00032 -0.00183 -0.00101 -0.00123 -0.00063 0.00133 0.00131 0.00113 -0.00181 -0.00183 -0.00202 -0.00227 -0.00155 0.00104 0.00176 -0.00137 -0.00037 -0.00066 -0.00127 -0.00027 -0.00056 -0.00143 -0.00043 -0.00072 0.00267 0.00326 0.00229 0.00288 0.00282 0.00341 0.00276 0.00209 0.00203 0.00136 -0.00052 -0.00060 0.00012 0.00004 0.00065 0.00079 -0.00003 0.00011 -0.00018 -0.00005 -0.00009 0.00004 -0.00001 -0.00020 -0.00016 -0.00035 0.00013 0.00028 0.00001 0.00016 -0.00004 -0.00019 0.00015 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00016 0.00019 0.00007 0.00000 0.00006 0.00011 -0.00003 -0.00043 0.00014 0.00006 -0.00060 0.00007 -0.00061 0.00003 0.00003 0.00034 0.00004 0.00013 0.00008 0.00006 0.00005 0.00004 0.00001 -0.00006 -0.00003 0.00009 0.00005 0.00008 0.00006 0.00004 -0.00103 -0.00071 -0.00039 0.00059 -0.00012 -0.00051 0.00032 -0.00010 0.00023 -0.00003 0.00008 -0.00055 -0.00068 0.00063 -0.00005 0.00053 0.00007 -0.00038 0.00018 0.00019 0.00005 0.00006 -0.00014 0.00008 -0.00005 -0.00005 0.00001 0.00011 -0.00012 0.00005 0.00016 -0.00021 -0.00051 -0.00057 0.00039 -0.00039 0.00045 0.00069 0.00002 -0.00007 0.00005 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00132 0.00008 0.00049 -0.00034 -0.00032 0.00049 -0.00076 -0.00003 -0.00121 -0.00068 0.00207 0.00222 0.00246 -0.00111 -0.00096 -0.00072 -0.00281 -0.00212 0.00054 0.00124 -0.00131 -0.00009 -0.00045 -0.00152 -0.00030 -0.00067 -0.00171 -0.00049 -0.00086 0.00268 0.00321 0.00242 0.00295 0.00255 0.00308 0.00122 0.00031 0.00051 -0.00040 -0.00067 -0.00063 0.00019 0.00023 0.00085 0.00073 -0.00007 -0.00018 -0.00021 -0.00007 -0.00025 -0.00011 -0.00003 -0.00033 0.00007 -0.00023 0.00010 0.00033 -0.00003 0.00019 0.00001 -0.00021 0.00031 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">3.57948 3.61565 2.62959 1.88466 2.41195 2.36145 2.75802 2.61718 1.92815 2.25602 2.94545 2.88431 2.09663 2.08268 2.08324 2.84216 2.68031 2.68372 2.66397 2.06901 2.66778 2.07247 2.76710 2.08404 2.08332 2.67417 2.06990 2.67285 2.06990 2.07042 1.78812 1.93037 2.09536 2.04981 2.13766 1.97807 1.96341 1.88796 1.90520 1.83416 1.88848 2.01022 1.82395 1.90089 1.88682 1.92577 1.91214 2.10372 2.13470 2.04475 2.15758 1.96785 2.15630 2.04647 2.15435 2.08222 2.10183 2.06042 2.12092 2.09814 2.11343 2.07107 1.97589 1.89225 1.83754 1.92209 1.93071 1.90238 2.09558 2.09260 2.09501 2.09716 2.09080 2.09519 2.09133 2.09716 2.09467 3.09750 3.14021 1.57139 -2.64453 -0.60232 -1.62845 0.50973 2.54359 0.18116 -2.90422 1.32276 -2.78855 -0.70364 -1.79084 0.38103 2.46594 -0.05891 3.08700 3.05324 -0.08404 1.01307 -1.01876 -3.10948 -1.19004 3.06131 0.97059 3.07101 1.03917 -1.05155 -0.05986 3.13790 2.15164 -0.93379 -2.14447 1.05329 -0.26293 2.85969 2.87427 -0.28630 3.13917 0.00418 0.01574 -3.11925 -3.13515 -0.02938 -0.01290 3.09288 -0.00625 3.13713 3.12851 -0.01130 0.00059 3.13365 -3.10604 0.02702 -0.00620 -3.13971 3.13360 0.00010 0.00902 -3.14065 -3.12402 0.00950</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">0.000374 0.000059 0.006550 0.001910</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">-1.354546e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 14 10 30 9 10 7 9 22 18 8 10 19 20 21 11 12 13 15 23 16 24 18 25 26 17 27 17 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8941 1.9132 1.3915 0.9973 1.2763 1.2496 1.4595 1.3852 1.0203 1.1938 1.559 1.5263 1.1098 1.1021 1.1024 1.5038 1.4183 1.4201 1.4097 1.0948 1.4117 1.0967 1.4643 1.1029 1.1025 1.4151 1.0953 1.4144 1.0953 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">8 10 7 7 9 5 5 5 8 8 10 1 1 1 7 7 20 3 3 5 2 2 4 9 9 12 11 11 15 11 11 16 1 1 1 18 18 25 12 12 17 13 13 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">14 30 9 22 22 8 10 19 10 19 19 7 20 21 20 21 21 5 11 11 4 7 7 12 13 13 15 23 23 16 24 24 18 25 26 25 26 26 17 27 27 17 28 28 16 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">102.5106 110.6425 120.0775 117.4115 122.4856 113.3641 112.4772 108.1775 109.147 105.0913 108.1969 115.2089 104.5435 108.8773 108.1097 110.3082 109.5535 120.5558 122.2991 117.1447 123.6177 112.746 123.5545 117.2492 123.4379 119.3049 120.4251 118.047 121.5268 120.2119 121.0817 118.6755 113.2395 108.4508 105.2608 110.15 110.5959 108.9585 120.0664 119.9014 120.0321 120.1597 119.7965 120.0421 119.8252 120.1568 120.0164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.5492</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">14 14 14 8 8 8 30 30 9 9 9 22 22 22 7 7 22 22 5 5 5 10 10 10 19 19 19 5 5 8 8 19 19 3 3 5 5 9 9 13 13 9 9 12 12 11 11 23 23 11 11 24 24 12 12 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 8 8 14 14 14 10 10 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">7 20 21 18 25 26 4 7 8 10 19 8 10 19 3 11 3 11 1 20 21 1 20 21 1 20 21 2 4 2 4 2 4 12 13 12 13 15 23 15 23 16 24 16 24 17 27 17 27 17 28 17 28 16 29 16 29 15 29 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">90.006 -151.5007 -34.4919 -93.3314 29.2492 145.7388 10.4492 -166.3607 75.6703 -159.8996 -40.4562 -102.5438 21.8863 141.3297 -3.2142 176.9931 174.9063 -4.8864 58.1196 -58.3657 -178.1342 -68.0971 175.4176 55.6491 176.0537 59.5684 -60.2001 -3.5831 179.6047 123.141 -53.6712 -123.0151 60.1727 -15.1345 163.83 164.6543 -16.3812 179.9001 0.276 0.8909 -178.7331 -179.6792 -1.725 -0.7348 177.2193 -0.3461 179.7484 179.2646 -0.6408 0.0356 179.5638 -177.9673 1.5609 -0.3613 -179.9109 179.544 -0.0055 0.5159 -179.934 -179.0111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-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 =   -0.0001|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.448688"
                                 y3="1.359281"
                                 z3="1.142409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.188623"
                                 y3="-1.774476"
                                 z3="-1.170709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.609679"
                                 y3="-1.690159"
                                 z3="1.549595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.030204"
                                 y3="-2.031289"
                                 z3="0.076408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.107396"
                                 y3="-0.278401"
                                 z3="0.584801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.146885"
                                 y3="0.828476"
                                 z3="-2.326337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.037596"
                                 y3="-1.028468"
                                 z3="1.112472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.933316"
                                 y3="-0.152933"
                                 z3="1.989397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.415677"
                                 y3="-0.746245"
                                 z3="0.803098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.881369"
                                 y3="-1.655733"
                                 z3="-0.004215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.479841"
                                 y3="0.033561"
                                 z3="0.102778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.558658"
                                 y3="0.521548"
                                 z3="0.852992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.424985"
                                 y3="0.240172"
                                 z3="-1.282247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.898319"
                                 y3="0.868083"
                                 z3="0.160359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.576495"
                                 y3="1.235271"
                                 z3="0.214559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.449151"
                                 y3="0.95057"
                                 z3="-1.914182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.521042"
                                 y3="1.450681"
                                 z3="-1.166622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.489194"
                                 y3="0.852303"
                                 z3="-1.222167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.639451"
                                 y3="-1.896877"
                                 z3="1.739498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.370307"
                                 y3="0.181047"
                                 z3="2.891636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.803424"
                                 y3="-0.730831"
                                 z3="2.364043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.094328"
                                 y3="0.491807"
                                 z3="-0.052347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.603328"
                                 y3="0.334954"
                                 z3="1.927456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.595953"
                                 y3="-0.160322"
                                 z3="-1.867956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.304614"
                                 y3="-0.128822"
                                 z3="0.470498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.713329"
                                 y3="1.607575"
                                 z3="0.343516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.415688"
                                 y3="1.618914"
                                 z3="0.793505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.412319"
                                 y3="1.112784"
                                 z3="-2.990878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.316909"
                                 y3="2.006199"
                                 z3="-1.662558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.740475"
                                 y3="-2.165874"
                                 z3="-1.909799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.20499999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10,14,16H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,18,14,8,11,7,9,10,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.3,12.3,13.1,15.1,17.1/rA:30SOO1O1NN1CCC3C3C3C3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;;;;s5;s1s7;s3s5;s2s4s7;s9;s11;s11;s1;s12;s13;s15s16;s6s14;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6623599 0.2104215 0.2001104</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 z3="0.76702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.728912"
                                 y3="-0.284114"
                                 z3="1.780802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.355996"
                                 y3="-0.395319"
                                 z3="0.891654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.96002"
                                 y3="-1.713355"
                                 z3="-0.274594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.532471"
                                 y3="0.216638"
                                 z3="0.182495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.604732"
                                 y3="0.682028"
                                 z3="0.985835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.623757"
                                 y3="0.326819"
                                 z3="-1.230373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.117096"
                                 y3="0.885523"
                                 z3="0.459242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.741715"
                                 y3="1.265339"
                                 z3="0.390699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.764329"
                                 y3="0.908207"
                                 z3="-1.825342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.823137"
                                 y3="1.383638"
                                 z3="-1.017056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.149138"
                                 y3="0.496772"
                                 z3="-0.95213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.614683"
                                 y3="-2.058671"
                                 z3="1.36551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.019566"
                                 y3="0.012889"
                                 z3="2.570251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.573502"
                                 y3="-0.831505"
                                 z3="2.230561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.087775"
                                 y3="-0.199242"
                                 z3="-0.79087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.521858"
                                 y3="0.567758"
                                 z3="2.071543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.832355"
                                 y3="-0.064306"
                                 z3="-1.881077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.500082"
                                 y3="0.06455"
                                 z3="1.088221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.733627"
                                 y3="1.783728"
                                 z3="0.628192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.563012"
                                 y3="1.625599"
                                 z3="1.019511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.830777"
                                 y3="0.983261"
                                 z3="-2.916058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.70675"
                                 y3="1.835415"
                                 z3="-1.481236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.345294"
                                 y3="-1.544197"
                                 z3="-2.206505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.20499999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10,14,16H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,18,14,8,11,7,9,10,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.3,12.3,13.1,15.1,17.1/rA:30SOO1O1NN1CCC3C3C3C3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;;;;s5;s1s7;s3s5;s2s4s7;s9;s11;s11;s1;s12;s13;s15s16;s6s14;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.894182 0.000000 4.451346 4.795995 0.000000 3.866148 2.328723 5.141400 0.000000 3.313117 2.624377 2.311986 3.662256 0.000000 3.820617 3.021895 7.019042 3.427463 4.924825 0.000000 2.921194 2.430643 2.771134 2.449332 1.459500 4.471928 0.000000 1.894094 3.537790 3.192673 2.979892 2.522942 4.581682 1.558981 0.000000 4.116959 3.968353 1.276321 4.855890 1.385181 6.272013 2.464807 3.212414 0.000000 3.374613 1.391482 4.239375 1.249566 2.482526 3.394224 1.526271 2.514119 3.754106 0.000000 5.107690 4.759711 2.437555 6.102101 2.465964 7.042796 3.823191 4.578725 1.503826 4.910833 0.000000 6.009697 6.150186 2.857620 7.333129 3.723482 8.343949 4.951667 5.478426 2.495268 6.188134 1.418339 0.000000 5.591775 4.561649 3.719543 6.352044 2.938950 6.812510 4.385899 5.327864 2.575209 5.107527 1.420094 2.449502 0.000000 1.913222 3.965716 5.999916 3.404645 4.547758 2.657486 3.783479 2.969511 5.637577 3.456250 6.688852 7.742437 6.971804 0.000000 7.141722 7.140658 4.262325 8.553331 4.906715 9.281577 6.232433 6.797220 3.804187 7.363999 2.454360 1.409670 2.827444 8.867215 0.000000 6.796558 5.830533 4.882455 7.730566 4.342941 7.936189 5.794665 6.678443 3.857632 6.484256 2.455026 2.824773 1.411703 8.205894 2.448197 0.000000 7.487779 7.008068 5.103149 8.729996 5.158110 9.102594 6.589215 7.317018 4.339232 7.493586 2.836893 2.447108 2.449416 9.074984 1.415062 1.414367 0.000000 2.831138 3.243014 6.472057 3.173214 4.598811 1.193806 3.988917 3.733121 5.873829 3.183701 6.783049 7.994531 6.780738 1.464283 9.024475 7.972123 9.016233 0.000000 3.846565 3.169370 2.519379 2.770455 2.091035 5.407964 1.109810 2.136124 2.621994 2.149213 4.059697 5.045696 4.787136 4.664386 6.378895 6.177350 6.862652 4.939040 0.000000 2.418800 4.414561 2.590616 3.989620 2.751782 5.610240 2.170981 1.102094 2.937280 3.457964 4.284841 4.933786 5.274191 3.848707 6.285812 6.558085 6.991774 4.736616 2.430368 0.000000 2.480720 3.972021 3.986362 2.699389 3.461972 4.702790 2.199686 1.102385 4.174192 2.725770 5.600370 6.481566 6.350691 2.910059 7.829064 7.723021 8.376404 3.791632 2.468040 1.800863 0.000000 3.451391 2.201279 3.240320 3.841221 1.020258 4.430476 2.131228 3.149770 2.116062 2.598565 2.664007 4.037611 2.626996 4.518898 5.019987 3.976635 4.998032 4.296728 2.932729 3.545185 4.075684 0.000000 6.023922 6.576632 2.494538 7.436443 4.000443 8.724033 5.000523 5.327363 2.647756 6.384263 2.161174 1.094846 3.430347 7.813713 2.190868 3.919236 3.449410 8.245715 4.950513 4.602295 6.255928 4.535926 0.000000 5.326673 3.681199 4.076632 5.672490 2.667032 5.971608 4.019473 5.112758 2.832759 4.436469 2.197139 3.452175 1.096682 6.463377 3.923429 2.163657 3.433344 6.079146 4.528335 5.287128 6.075009 2.061630 4.344781 0.000000 2.492449 4.207382 6.055268 2.994120 4.818172 3.206490 3.759856 2.877607 5.877395 3.386758 7.092269 8.128947 7.496249 1.102855 9.345547 8.803471 9.648554 2.114949 4.436360 3.783263 2.412379 4.964776 8.097633 6.995220 0.000000 2.446673 4.983968 6.813771 4.477064 5.466552 3.230530 4.800186 3.825284 6.473111 4.553846 7.446516 8.418425 7.727092 1.102464 9.492484 8.888287 9.705599 2.120213 5.680966 4.549914 3.751423 5.402946 8.468464 7.267998 1.794921 0.000000 7.934584 8.183721 4.912397 9.495078 5.860808 10.288320 7.122357 7.576194 4.668988 8.331826 3.445279 2.174011 3.922757 9.724511 1.095317 3.441381 2.180268 9.974341 7.201214 6.952407 8.585270 6.048615 2.528262 5.018664 10.183686 10.305286 0.000000 7.380063 6.065878 5.847537 8.146157 5.009077 8.047075 6.432581 7.387616 4.745914 6.912481 3.445916 3.920026 2.174706 8.635444 3.441514 1.095312 2.179744 8.232419 6.880937 7.386950 8.414027 4.463721 5.014402 2.482393 9.288784 9.303305 4.347636 0.000000 8.481852 7.976918 6.173867 9.775878 6.232017 9.999563 7.671108 8.391803 5.434689 8.533997 3.932490 3.440235 3.441458 10.058613 2.181839 2.179706 1.095599 9.960443 7.951627 8.060984 9.457931 6.015755 4.359236 4.333560 10.673214 10.651471 2.513647 2.510807 0.000000 4.376839 0.997319 5.777851 2.443855 3.608611 2.467478 3.293835 4.226861 4.961659 1.977203 5.709681 7.109847 5.398612 4.018585 8.053861 6.594473 7.834119 2.998810 4.002373 5.196101 4.499729 3.119736 7.562111 4.443955 4.252811 4.981438 9.110220 6.710840 8.762602 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7205814 0.1891789 0.1821254</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= 208 208 208 208 208 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="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="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="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= 9316 NPrTT= 47384 LenC2= 8121 LenP2D= 26051.</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= 212 RedAO= T EigKep= 1.01D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 208 208 208 208 208 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">-1196.24985486101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.12135630756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128498553455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.47031216972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.348955862163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.49427365593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023961486206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.59756241915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103288763218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60112560471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003563185564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60216993440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001044329695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60230368820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133753797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60232142984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017741643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237872885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057299002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237769279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001036055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237925484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001562049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237927779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237931650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237931986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237932004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237932007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.60237932011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-1196.60237932</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">1.192698519094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.594476747420e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.813385012396e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 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">-3.51955578e-01 5.71487935e-01 3.07857657e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012072792 0.038262374 0.016792103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018896410 -0.001837602 -0.024340748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019138851 -0.053825098 0.043876697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063641726 -0.018601842 0.015346026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002314 -0.010210196 0.003529854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025510813 -0.001594436 -0.080898808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010584721 -0.012090741 0.003527584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003258681 -0.020827490 0.026149294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027734357 0.048753542 -0.035160102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045078809 0.010177226 -0.003877116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006744698 -0.005253753 0.005738496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003445986 -0.002038135 0.008360746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008006669 -0.000633503 -0.005461113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033889546 -0.007902492 0.001546985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007265963 0.003011648 0.006763179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178905 0.001784786 -0.010522269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008014973 0.005966566 -0.006145578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031210659 -0.002234575 0.059576039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267443 0.015593389 -0.010835964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001921273 -0.001127821 -0.007551760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001363159 0.002894685 -0.003857629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001807080 0.002369588 -0.000951546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627223 -0.001056909 0.002252938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002923145 -0.001651962 -0.001153690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007110506 0.008351457 -0.002914064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006349542 -0.003162054 -0.003463295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003135661 0.001732439 0.002157220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064440 0.000416547 -0.004042901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002891801 0.001975978 -0.001867149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000795332 0.002758387 0.007426574</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080898808</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019743450</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62914835459</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62931527081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166916222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62931345246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001818349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62931632230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002869836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62953983528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223512976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62953994204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62954029056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62954070640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000415836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62954079318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62954079696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62954079804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62954079811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62954079814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62954079819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1196.62954080</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.191698912441e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.541357943278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.787373436476e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-88.110823 -18.833049 -18.788561 -18.741343 -14.039170 -14.035624 -10.062118 -10.011867 -9.985607 -9.983350 -9.973698 -9.952746 -9.931148 -9.926086 -9.922090 -9.921411 -9.918714 -9.916598 -7.710890 -5.734889 -5.729554 -5.719294 -1.040089 -0.961155 -0.956120 -0.863455 -0.859654 -0.791574 -0.767038 -0.731819 -0.697495 -0.688769 -0.668161 -0.609074 -0.590250 -0.561618 -0.551789 -0.540186 -0.512978 -0.487681 -0.478718 -0.458063 -0.446539 -0.440909 -0.428563 -0.419092 -0.415696 -0.408084 -0.397528 -0.387374 -0.384258 -0.373902 -0.364465 -0.357185 -0.352666 -0.330326 -0.326997 -0.322923 -0.320510 -0.312303 -0.310694 -0.298042 -0.292853 -0.257840 -0.242023 -0.238340 -0.232210 -0.222638 -0.213503 -0.082201 -0.078716 -0.069544 -0.050889 -0.034640 -0.010626 0.002905 0.022117 0.028786 0.065345 0.079201 0.093505 0.096625 0.101764 0.110907 0.117798 0.122378 0.123555 0.130801 0.140805 0.149294 0.156197 0.161757 0.167356 0.173097 0.192227 0.194489 0.198727 0.208239 0.214550 0.236693 0.248837 0.256155 0.260180 0.261579 0.271062 0.279158 0.289296 0.297554 0.302096 0.315745 0.319547 0.322347 0.327809 0.335640 0.344789 0.349119 0.357959 0.364538 0.369644 0.375275 0.379569 0.388128 0.393892 0.395516 0.405815 0.411481 0.416462 0.436924 0.446818 0.454725 0.458888 0.468883 0.480091 0.491730 0.502797 0.514412 0.524570 0.544472 0.559207 0.570992 0.583488 0.588617 0.607466 0.609981 0.615724 0.619002 0.635436 0.654982 0.669617 0.683607 0.700827 0.713207 0.731928 0.746191 0.755484 0.785554 0.791959 0.814150 0.829714 0.831831 0.875059 0.881151 0.892300 0.921132 0.925726 0.942193 0.961647 0.964605 0.980567 0.981672 1.024535 1.047585 1.052775 1.065574 1.093541 1.114811 1.132900 1.149396 1.161653 1.203154 1.241990 1.265550 1.289661 1.306353 1.326353 1.469439 1.489248 1.660056 1.686436 1.708172 5.121394 5.144331 5.215798 7.369159 22.273076 22.368421 22.411282 22.487893 22.538670 22.545487 22.576227 22.583043 22.615930 22.657393 22.667196 22.763441 31.472235 31.503423 41.457054 41.525792 41.564030 191.602491</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">121.096372 29.115720 29.116677 29.117648 22.044518 22.047636 15.956682 15.956901 15.957251 15.957820 15.950137 15.956697 15.953698 15.954814 15.956093 15.955854 15.955742 15.954486 18.393977 17.453635 17.461660 17.474840 2.507822 2.832270 2.412766 2.119167 2.213978 1.509087 1.732148 1.621829 1.650169 1.620279 1.817572 1.920542 1.750165 1.544612 1.675634 1.666533 1.393478 1.378650 1.267966 1.218197 1.147219 1.750356 2.060795 1.522968 1.402133 1.322845 1.430851 1.280563 1.541961 1.603926 1.651651 2.015380 1.855860 1.505466 1.671540 1.593414 1.544903 1.438330 1.560186 2.293257 1.827256 2.390988 1.250798 1.303352 1.984376 1.924279 2.333079 1.760813 2.145589 2.064528 1.385491 1.694177 2.023912 1.893673 1.916227 1.779046 1.445412 1.538822 1.669337 1.390015 1.536170 1.613287 1.674035 1.699582 1.356437 1.411670 1.781942 1.503646 1.386171 1.444425 1.444684 1.520394 1.705553 1.465944 1.578054 1.129954 1.490889 1.893797 1.408374 1.260714 1.462410 1.427490 1.677166 1.655153 1.484746 1.861689 1.558536 1.919650 1.670363 1.368902 1.561413 1.756783 1.660806 1.622325 1.578736 1.758039 1.818301 1.851977 1.837184 1.933829 1.708833 1.869976 1.623368 1.917035 2.112536 1.720381 2.330895 2.587939 2.115484 2.707080 1.814038 2.162054 2.037980 1.930983 2.636121 2.390923 2.454827 2.127939 2.223021 2.323317 2.486300 2.374224 3.049459 2.313556 2.180840 2.091172 2.434879 2.338374 2.574183 2.723492 2.735847 2.549555 2.436806 2.576970 3.194616 3.211536 2.951677 2.604558 3.226633 3.035891 2.978665 2.905604 2.940902 2.870587 2.998427 3.052807 3.003774 3.001912 3.044433 2.964738 2.870731 2.832907 2.775782 2.758807 2.717248 2.705885 2.777814 2.715592 2.780895 2.987732 3.089313 2.723961 3.820069 2.961173 3.722309 4.962800 5.225076 5.185873 13.879333 13.843187 13.870015 29.704750 57.410705 57.410771 57.411264 57.408945 57.403584 57.402549 57.386019 57.401021 57.384666 57.390753 57.396279 57.381128 80.061262 80.073776 105.850566 105.841832 105.843767 495.165955</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.191698912441D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10129.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 20:49:47 2018</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 C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.257726 -0.386603 -0.228119 -0.225518 -0.378686 0.004615 -0.121957 -0.767941 0.150517 0.176161 0.291188 -0.392831 -0.402490 -0.757746 -0.221045 -0.217625 -0.229058 -0.060310 0.307808 0.302968 0.289195 0.336959 0.259269 0.266847 0.332747 0.311104 0.235948 0.236340 0.235766 0.394772</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="64">-14.03562 -10.06212 -10.01187 -9.98561 -9.98335 -9.97370 -9.95275 -9.93115 -9.92609 -9.92209 -9.92141 -9.91871 -9.91660 -7.71089 -5.73489 -5.72955 -5.71929 -1.04009 -0.96116 -0.95612 -0.86346 -0.85965 -0.79157 -0.76704 -0.73182 -0.69749 -0.68877 -0.66816 -0.60907 -0.59025 -0.56162 -0.55179 -0.54019 -0.51298 -0.48768 -0.47872 -0.45806 -0.44654 -0.44091 -0.42856 -0.41909 -0.41570 -0.40808 -0.39753 -0.38737 -0.38426 -0.37390 -0.36447 -0.35718 -0.35267 -0.33033 -0.32700 -0.32292 -0.32051 -0.31230 -0.31069 -0.29804 -0.29285 -0.25784 -0.24202 -0.23834 -0.23221 -0.22264 -0.21350</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08220 -0.07872 -0.06954 -0.05089 -0.03464 -0.01063 0.00291 0.02212 0.02879 0.06535 0.07920 0.09351 0.09663 0.10176 0.11091 0.11780 0.12238 0.12355 0.13080 0.14080 0.14929 0.15620 0.16176 0.16736 0.17310 0.19223 0.19449 0.19873 0.20824 0.21455 0.23669 0.24884 0.25616 0.26018 0.26158 0.27106 0.27916 0.28930 0.29755 0.30210 0.31574 0.31955 0.32235 0.32781 0.33564 0.34479 0.34912 0.35796 0.36454 0.36964 0.37528 0.37957 0.38813 0.39389 0.39552 0.40582 0.41148 0.41646 0.43692 0.44682 0.45473 0.45889 0.46888 0.48009 0.49173 0.50280 0.51441 0.52457 0.54447 0.55921 0.57099 0.58349 0.58862 0.60747 0.60998 0.61572 0.61900 0.63544 0.65498 0.66962 0.68361 0.70083 0.71321 0.73193 0.74619 0.75548 0.78555 0.79196 0.81415 0.82971 0.83183 0.87506 0.88115 0.89230 0.92113 0.92573 0.94219 0.96165 0.96460 0.98057 0.98167 1.02453 1.04758 1.05278 1.06557 1.09354 1.11481 1.13290 1.14940 1.16165 1.20315 1.24199 1.26555 1.28966 1.30635 1.32635 1.46944 1.48925 1.66006 1.68644 1.70817 5.12139 5.14433 5.21580 7.36916 22.27308 22.36842 22.41128 22.48789 22.53867 22.54549 22.57623 22.58304 22.61593 22.65739 22.66720 22.76344 31.47223 31.50342 41.45705 41.52579 41.56403 191.60249</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="212">0.74109 1.22728 0.97852 1.00792 1.08459 0.86201 1.79122 1.79488 1.80757 0.21245 0.21195 0.20961 0.60243 0.64728 0.81476 0.42237 0.54390 0.82702 1.13232 0.85942 0.95000 0.88769 1.18952 1.25487 1.01183 0.41905 0.49913 0.22530 1.13251 0.85920 0.96983 0.86803 1.29684 1.05595 1.02533 0.45646 0.38948 0.23904 1.13254 0.85912 0.97651 0.86100 1.06065 1.02271 1.29087 0.25212 0.32870 0.44102 1.15912 0.83114 0.82053 0.72660 0.97004 1.13108 1.02279 0.13899 0.40057 0.20884 1.16040 0.82966 0.94789 0.76268 0.82464 0.85137 1.04389 0.23350 0.23056 0.17369 1.17432 0.81411 0.73548 0.56115 0.82256 0.90135 0.88999 0.00556 0.11212 0.08421 1.17437 0.81414 0.71801 0.80152 0.93189 0.81062 0.88788 0.25310 0.13012 0.19323 1.17453 0.81400 0.79081 0.24410 0.87261 0.76755 0.85190 0.07528 0.15977 0.06466 1.17466 0.81388 0.80638 0.25690 0.85460 0.75357 0.81834 0.11089 0.16027 0.08504 1.17436 0.81389 0.75296 0.47424 0.88248 0.80755 0.91576 -0.02268 0.17034 -0.23567 1.17440 0.81401 0.75555 0.56394 0.87672 0.76762 0.96033 0.06271 0.18013 0.19230 1.17439 0.81403 0.75151 0.56091 0.89974 0.79200 0.91829 0.16401 0.22450 0.05024 1.17426 0.81429 0.71373 0.81017 0.85357 0.97063 0.85291 0.15544 0.21970 0.13019 1.17441 0.81415 0.75594 0.52728 0.90063 0.78509 0.91990 0.12863 0.21269 0.00483 1.17441 0.81413 0.75562 0.52363 0.88026 0.78283 0.94172 0.01946 0.19286 0.15360 1.17444 0.81416 0.75909 0.52497 0.89894 0.77840 0.91781 0.14086 0.21747 -0.00134 1.17469 0.81386 0.79544 0.28025 0.77943 0.78436 0.93068 0.19765 0.17652 0.06737 0.50131 0.19521 0.50302 0.17187 0.50626 0.21148 0.48575 0.15659 0.50972 0.21545 0.51711 0.26382 0.49801 0.19657 0.50003 0.20182 0.51531 0.25117 0.51542 0.25288 0.51528 0.25090 0.45917 0.12596</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 C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.213141 -0.429125 -0.292671 -0.225244 -0.409701 -0.058275 -0.100847 -0.714876 0.184809 0.165478 0.266766 -0.347710 -0.349619 -0.694893 -0.223560 -0.238517 -0.224804 -0.000254 0.303483 0.325110 0.282257 0.357665 0.274826 0.219075 0.305426 0.298149 0.233525 0.231694 0.233825 0.414868</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.40614856e-01 6.64814546e-01 -2.27776379e-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">0.3574 1.6898 -0.5789</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8216</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.0474 -116.7282 -113.5873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5856 -15.3599 2.5200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4069 -6.2739 -3.1330 0.5856 -15.3599 2.5200</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">90.4531 -13.5431 -39.3477 20.8946 73.2976 32.0084 34.5133 -7.6179 -14.8618 -3.0692</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5708.0208 -965.1006 -1143.1844 -299.2194 -208.6961 -408.7027 7.3680 -56.7777 26.3701 -1200.7694 -1246.1448 -339.4198 10.6459 31.5410 -31.1610</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">-1196.6295408</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.313E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.44E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.9938133,-4.6644922,-2.3293211,0.4353767,-11.4197067,1.8735809</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1406149 0.6648145 -0.2277764</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.36671104"
                        y3="1.35327996"
                        z3="1.07387443">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000132441 0.000083067 0.000004089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000046998 0.000135116 -0.000059940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000082104 0.000038405 0.000079715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000078977 0.000122427 0.000053478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000043767 0.000257136 0.000137004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000033322 -0.000009440 0.000052747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000079013 -0.000161163 0.000136001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000070278 -0.000161695 -0.000166232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025957 -0.000217459 -0.000157812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000125908 -0.000190781 0.000056813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039966 0.000102383 0.000016319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012979 -0.000033955 0.000023103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004062 -0.000018230 -0.000015001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000074882 -0.000057060 -0.000017283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000032499 0.000018257 0.000023380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019858 0.000007922 -0.000035039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000023578 0.000022938 -0.000016938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016528 -0.000004852 0.000044843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000101702 0.000111403 -0.000042959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000020961 0.000011985 -0.000035577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007472 -0.000054324 0.000049564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000034952 0.000006546 -0.000086761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000012814 0.000001675 0.000018928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005501 0.000009945 -0.000020689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000064599 -0.000014969 -0.000028669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014170 0.000021287 -0.000005790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010570 0.000011101 0.000016468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003012 -0.000002056 -0.000030302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014379 0.000002095 -0.000011679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002613 -0.000037702 0.000018218</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.58762377"
                        y3="-1.39171007"
                        z3="-1.5761652"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.41050221"
                        y3="-0.76007168"
                        z3="2.11352942"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.0207943"
                        y3="-2.30700178"
                        z3="0.01481328"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.18836459"
                        y3="-0.54869582"
                        z3="0.1623818"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.13137531"
                        y3="0.15465221"
                        z3="-2.09572532"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9721091"
                        y3="-1.19511224"
                        z3="0.7670203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.72891174"
                        y3="-0.28411361"
                        z3="1.78080206"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.35599587"
                        y3="-0.39531941"
                        z3="0.89165419"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96001964"
                        y3="-1.71335492"
                        z3="-0.27459417"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.53247125"
                        y3="0.21663803"
                        z3="0.18249452"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.60473164"
                        y3="0.68202839"
                        z3="0.9858348"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6237572"
                        y3="0.32681933"
                        z3="-1.23037281"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.11709593"
                        y3="0.88552318"
                        z3="0.45924175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.74171545"
                        y3="1.26533858"
                        z3="0.39069941"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.7643293"
                        y3="0.90820713"
                        z3="-1.82534237"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.82313702"
                        y3="1.38363786"
                        z3="-1.01705621"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1491378"
                        y3="0.49677223"
                        z3="-0.95213003"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.61468296"
                        y3="-2.0586711"
                        z3="1.3655101"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.01956561"
                        y3="0.01288861"
                        z3="2.57025058"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.57350154"
                        y3="-0.83150534"
                        z3="2.23056127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.08777502"
                        y3="-0.19924202"
                        z3="-0.79087017"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.52185798"
                        y3="0.567758"
                        z3="2.07154254"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.83235528"
                        y3="-0.06430594"
                        z3="-1.88107684"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.50008238"
                        y3="0.0645502"
                        z3="1.08822092"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.73362738"
                        y3="1.78372807"
                        z3="0.62819244"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.56301228"
                        y3="1.62559893"
                        z3="1.01951107"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.83077727"
                        y3="0.98326149"
                        z3="-2.91605757"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.70674954"
                        y3="1.83541476"
                        z3="-1.48123621"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3452944"
                        y3="-1.544197"
                        z3="-2.20650497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.20499999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10,14,16H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,18,14,8,11,7,9,10,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.3,12.3,13.1,15.1,17.1/rA:30SOO1O1NN1CCC3C3C3C3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;;;;s5;s1s7;s3s5;s2s4s7;s9;s11;s11;s1;s12;s13;s15s16;s6s14;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s17;s2;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230092</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-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(C12H12N2O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.36671"
                        y3="1.35328"
                        z3="1.07387"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.58762"
                        y3="-1.39171"
                        z3="-1.57617"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4105"
                        y3="-0.76007"
                        z3="2.11353"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.02079"
                        y3="-2.3070"
                        z3="0.01481"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.18837"
                        y3="-0.5487"
                        z3="0.16238"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.13138"
                        y3="0.15465"
                        z3="-2.09572"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.97211"
                        y3="-1.19511"
                        z3="0.76702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.72891"
                        y3="-0.28411"
                        z3="1.7808"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3560"
                        y3="-0.39532"
                        z3="0.89165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96002"
                        y3="-1.71336"
                        z3="-0.27459"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.53247"
                        y3="0.21664"
                        z3="0.1825"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.60473"
                        y3="0.68203"
                        z3="0.98584"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.62376"
                        y3="0.32682"
                        z3="-1.23037"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.1171"
                        y3="0.88552"
                        z3="0.45924"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.74172"
                        y3="1.26534"
                        z3="0.3907"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.76433"
                        y3="0.90821"
                        z3="-1.82534"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.82314"
                        y3="1.38364"
                        z3="-1.01706"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.14914"
                        y3="0.49677"
                        z3="-0.95213"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.61468"
                        y3="-2.05867"
                        z3="1.36551"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.01957"
                        y3="0.01289"
                        z3="2.57025"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.5735"
                        y3="-0.83151"
                        z3="2.23056"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.08778"
                        y3="-0.19924"
                        z3="-0.79087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.52186"
                        y3="0.56776"
                        z3="2.07154"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.83236"
                        y3="-0.06431"
                        z3="-1.88108"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.50008"
                        y3="0.06455"
                        z3="1.08822"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.73363"
                        y3="1.78373"
                        z3="0.62819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.56301"
                        y3="1.6256"
                        z3="1.01951"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.83078"
                        y3="0.98326"
                        z3="-2.91606"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.70675"
                        y3="1.83542"
                        z3="-1.48124"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.34529"
                        y3="-1.5442"
                        z3="-2.2065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C12H12N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.20499999999987</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/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10,14,16H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,18,14,8,11,7,9,10,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.3,12.3,13.1,15.1,17.1/rA:30SOO1O1NN1CCC3C3C3C3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;;;;s5;s1s7;s3s5;s2s4s7;s9;s11;s11;s1;s12;s13;s15s16;s6s14;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14633.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=000230092-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=7GB</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">000230092</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 12 12 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 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</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 0 0 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">0.000536 0.000111 0.084988 0.031431</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.870241e-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">1365.6561065033</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.366711"
                                 y3="1.35328"
                                 z3="1.073874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.587624"
                                 y3="-1.39171"
                                 z3="-1.576165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.410502"
                                 y3="-0.760072"
                                 z3="2.113529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.020794"
                                 y3="-2.307002"
                                 z3="0.014813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.188365"
                                 y3="-0.548696"
                                 z3="0.162382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.131375"
                                 y3="0.154652"
                                 z3="-2.095725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.972109"
                                 y3="-1.195112"
                                 z3="0.76702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.728912"
                                 y3="-0.284114"
                                 z3="1.780802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.355996"
                                 y3="-0.395319"
                                 z3="0.891654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.96002"
                                 y3="-1.713355"
                                 z3="-0.274594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.532471"
                                 y3="0.216638"
                                 z3="0.182495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.604732"
                                 y3="0.682028"
                                 z3="0.985835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.623757"
                                 y3="0.326819"
                                 z3="-1.230373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.117096"
                                 y3="0.885523"
                                 z3="0.459242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.741715"
                                 y3="1.265339"
                                 z3="0.390699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.764329"
                                 y3="0.908207"
                                 z3="-1.825342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.823137"
                                 y3="1.383638"
                                 z3="-1.017056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.149138"
                                 y3="0.496772"
                                 z3="-0.95213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.614683"
                                 y3="-2.058671"
                                 z3="1.36551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.019566"
                                 y3="0.012889"
                                 z3="2.570251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.573502"
                                 y3="-0.831505"
                                 z3="2.230561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.087775"
                                 y3="-0.199242"
                                 z3="-0.79087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.521858"
                                 y3="0.567758"
                                 z3="2.071543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.832355"
                                 y3="-0.064306"
                                 z3="-1.881077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.500082"
                                 y3="0.06455"
                                 z3="1.088221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.733627"
                                 y3="1.783728"
                                 z3="0.628192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.563012"
                                 y3="1.625599"
                                 z3="1.019511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.830777"
                                 y3="0.983261"
                                 z3="-2.916058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.70675"
                                 y3="1.835415"
                                 z3="-1.481236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.345294"
                                 y3="-1.544197"
                                 z3="-2.206505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.20499999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10,14,16H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,18,14,8,11,7,9,10,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.3,12.3,13.1,15.1,17.1/rA:30SOO1O1NN1CCC3C3C3C3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;;;;s5;s1s7;s3s5;s2s4s7;s9;s11;s11;s1;s12;s13;s15s16;s6s14;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 3.894182 0.000000 4.451346 4.795995 0.000000 3.866148 2.328722 5.141399 0.000000 3.313117 2.624377 2.311985 3.662256 0.000000 3.820616 3.021895 7.019041 3.427463 4.924825 0.000000 2.921194 2.430643 2.771134 2.449332 1.459500 4.471927 0.000000 1.894094 3.537790 3.192673 2.979891 2.522942 4.581682 1.558981 0.000000 4.116959 3.968353 1.276321 4.855891 1.385180 6.272013 2.464807 3.212415 0.000000 3.374613 1.391482 4.239375 1.249566 2.482526 3.394223 1.526271 2.514119 3.754106 0.000000 5.107690 4.759711 2.437554 6.102100 2.465963 7.042796 3.823191 4.578725 1.503826 4.910833 0.000000 6.009697 6.150187 2.857620 7.333129 3.723482 8.343949 4.951667 5.478427 2.495268 6.188134 1.418339 0.000000 5.591775 4.561649 3.719543 6.352044 2.938950 6.812509 4.385898 5.327865 2.575209 5.107527 1.420095 2.449503 0.000000 1.913222 3.965716 5.999916 3.404646 4.547758 2.657486 3.783479 2.969511 5.637577 3.456249 6.688852 7.742437 6.971804 0.000000 7.141721 7.140658 4.262325 8.553330 4.906715 9.281576 6.232433 6.797220 3.804186 7.363999 2.454360 1.409670 2.827444 8.867214 0.000000 6.796558 5.830532 4.882454 7.730565 4.342940 7.936189 5.794664 6.678443 3.857631 6.484256 2.455026 2.824773 1.411703 8.205894 2.448196 0.000000 7.487778 7.008068 5.103149 8.729996 5.158110 9.102594 6.589215 7.317018 4.339231 7.493586 2.836893 2.447108 2.449417 9.074984 1.415061 1.414367 0.000000 2.831138 3.243014 6.472057 3.173214 4.598812 1.193805 3.988917 3.733121 5.873829 3.183701 6.783049 7.994531 6.780738 1.464283 9.024475 7.972123 9.016233 0.000000 3.846565 3.169369 2.519378 2.770455 2.091035 5.407963 1.109810 2.136124 2.621994 2.149213 4.059696 5.045696 4.787135 4.664386 6.378895 6.177350 6.862652 4.939040 0.000000 2.418800 4.414562 2.590617 3.989620 2.751783 5.610239 2.170981 1.102094 2.937280 3.457964 4.284841 4.933787 5.274192 3.848706 6.285812 6.558085 6.991774 4.736616 2.430369 0.000000 2.480720 3.972021 3.986363 2.699389 3.461973 4.702789 2.199687 1.102385 4.174193 2.725770 5.600369 6.481566 6.350691 2.910058 7.829064 7.723021 8.376404 3.791632 2.468040 1.800863 0.000000 3.451390 2.201279 3.240320 3.841221 1.020258 4.430476 2.131228 3.149770 2.116062 2.598566 2.664007 4.037611 2.626996 4.518898 5.019986 3.976635 4.998032 4.296728 2.932729 3.545185 4.075684 0.000000 6.023922 6.576632 2.494538 7.436443 4.000443 8.724033 5.000523 5.327363 2.647756 6.384264 2.161174 1.094846 3.430348 7.813713 2.190869 3.919236 3.449410 8.245715 4.950513 4.602295 6.255928 4.535926 0.000000 5.326673 3.681199 4.076632 5.672490 2.667032 5.971607 4.019472 5.112758 2.832759 4.436469 2.197139 3.452176 1.096682 6.463376 3.923429 2.163657 3.433344 6.079145 4.528335 5.287129 6.075009 2.061630 4.344782 0.000000 2.492449 4.207381 6.055267 2.994120 4.818172 3.206490 3.759855 2.877606 5.877395 3.386757 7.092268 8.128947 7.496249 1.102855 9.345547 8.803471 9.648554 2.114949 4.436359 3.783262 2.412378 4.964776 8.097633 6.995219 0.000000 2.446673 4.983967 6.813770 4.477064 5.466552 3.230529 4.800185 3.825283 6.473111 4.553845 7.446516 8.418425 7.727092 1.102464 9.492483 8.888286 9.705599 2.120212 5.680965 4.549914 3.751422 5.402946 8.468464 7.267997 1.794921 0.000000 7.934584 8.183721 4.912397 9.495077 5.860807 10.288320 7.122357 7.576195 4.668987 8.331826 3.445279 2.174010 3.922758 9.724511 1.095318 3.441381 2.180267 9.974341 7.201214 6.952407 8.585270 6.048615 2.528262 5.018664 10.183686 10.305286 0.000000 7.380063 6.065878 5.847537 8.146156 5.009077 8.047074 6.432580 7.387616 4.745913 6.912481 3.445916 3.920026 2.174706 8.635444 3.441514 1.095313 2.179745 8.232419 6.880937 7.386950 8.414027 4.463721 5.014403 2.482393 9.288783 9.303304 4.347636 0.000000 8.481852 7.976919 6.173867 9.775879 6.232017 9.999563 7.671109 8.391803 5.434689 8.533998 3.932491 3.440236 3.441459 10.058613 2.181839 2.179707 1.095599 9.960444 7.951628 8.060985 9.457932 6.015756 4.359237 4.333561 10.673214 10.651471 2.513647 2.510808 0.000000 4.376839 0.997319 5.777850 2.443855 3.608611 2.467478 3.293835 4.226861 4.961659 1.977203 5.709681 7.109847 5.398611 4.018585 8.053860 6.594472 7.834118 2.998810 4.002373 5.196101 4.499729 3.119736 7.562111 4.443955 4.252811 4.981438 9.110219 6.710839 8.762603 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12N2O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.013274"
                                 y3="-1.022551"
                                 z3="-1.594518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.572982"
                                 y3="1.706202"
                                 z3="1.148601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.441759"
                                 y3="-2.021855"
                                 z3="1.028193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.131301"
                                 y3="0.15435"
                                 z3="1.91433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.279362"
                                 y3="-0.069885"
                                 z3="0.599335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.885543"
                                 y3="2.194848"
                                 z3="-0.734252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.962544"
                                 y3="-0.646136"
                                 z3="1.105047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.604018"
                                 y3="-1.682552"
                                 z3="0.133053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.449003"
                                 y3="-0.811575"
                                 z3="0.623021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.998598"
                                 y3="0.417856"
                                 z3="1.457207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.703379"
                                 y3="-0.129893"
                                 z3="0.150431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.818695"
                                 y3="-0.954667"
                                 z3="-0.145382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.823755"
                                 y3="1.278203"
                                 z3="0.010985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.803156"
                                 y3="-0.38166"
                                 z3="-1.380046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.028915"
                                 y3="-0.385788"
                                 z3="-0.591378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.037278"
                                 y3="1.84695"
                                 z3="-0.432628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.140525"
                                 y3="1.017012"
                                 z3="-0.740013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.87064"
                                 y3="1.041311"
                                 z3="-1.041336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.728295"
                                 y3="-1.219907"
                                 z3="2.025695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.870431"
                                 y3="-2.485711"
                                 z3="-0.044143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.518094"
                                 y3="-2.109253"
                                 z3="0.577625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.235985"
                                 y3="0.872701"
                                 z3="0.211293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.709687"
                                 y3="-2.035699"
                                 z3="-0.010571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.994942"
                                 y3="1.946179"
                                 z3="0.274784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.297582"
                                 y3="-0.982146"
                                 z3="-0.598223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.298056"
                                 y3="-0.574238"
                                 z3="-2.34618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.883542"
                                 y3="-1.031128"
                                 z3="-0.821311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.124903"
                                 y3="2.934321"
                                 z3="-0.530895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.080869"
                                 y3="1.460834"
                                 z3="-1.085139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.337206"
                                 y3="2.346168"
                                 z3="1.181003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.20499999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10,14,16H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,18,14,8,11,7,9,10,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.3,12.3,13.1,15.1,17.1/rA:30SOO1O1NN1CCC3C3C3C3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;;;;s5;s1s7;s3s5;s2s4s7;s9;s11;s11;s1;s12;s13;s15s16;s6s14;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7205815 0.1891789 0.1821254</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= 9316 NPrTT= 47384 LenC2= 8121 LenP2D= 26051.</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= 212 RedAO= T EigKep= 1.01D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 208 208 208 208 208 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">-1196.27859109767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.65821052484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.620380572829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.17866827063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.520457745791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.49942788113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320759610498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.57853854818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079110667048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62211068340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043572135216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62788649971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005775816311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62916072387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001274224163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62945330763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292583760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949491020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041602567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949864563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003735433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949354028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005105347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949365975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949379020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949392542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949398490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949398706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949398735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949398738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.62949398737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1196.62949399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.191699072626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.541358215913e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.787373542797e+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=259882357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156334 IEndB=      156334 NGot=   939524096 MDV=   684473432</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473432 LenY=   684428047</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=  22578 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= 939523580 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=259735088.</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= 22578 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= 1.06D-14 1.08D-09 XBig12= 3.46D+02 9.30D+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= 1.06D-14 1.08D-09 XBig12= 1.89D+02 3.04D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 9.65D-01 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 1.12D-03 3.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 2.31D-07 3.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 1.79D-11 4.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 2.36D-15 1.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 453 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 162.86 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">214.356 5.127 166.713 16.734 -6.872 107.501</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">351.810 15.468 375.544 48.948 -22.796 186.053</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">PT1919.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 20:57:53 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.11081 -18.83303 -18.78856 -18.74134 -14.03916 -14.03563 -10.06211 -10.01187 -9.98560 -9.98335 -9.97370 -9.95274 -9.93116 -9.92610 -9.92210 -9.92142 -9.91872 -9.91661 -7.71088 -5.73488 -5.72954 -5.71928 -1.04009 -0.96115 -0.95612 -0.86345 -0.85966 -0.79158 -0.76703 -0.73182 -0.69750 -0.68877 -0.66816 -0.60907 -0.59025 -0.56162 -0.55179 -0.54018 -0.51298 -0.48768 -0.47872 -0.45806 -0.44654 -0.44091 -0.42856 -0.41909 -0.41570 -0.40808 -0.39753 -0.38738 -0.38426 -0.37390 -0.36447 -0.35718 -0.35267 -0.33033 -0.32700 -0.32293 -0.32051 -0.31231 -0.31070 -0.29804 -0.29285 -0.25784 -0.24203 -0.23834 -0.23220 -0.22263 -0.21350</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.08221 -0.07873 -0.06955 -0.05089 -0.03464 -0.01063 0.00290 0.02213 0.02879 0.06534 0.07921 0.09350 0.09662 0.10176 0.11090 0.11780 0.12237 0.12355 0.13080 0.14081 0.14929 0.15620 0.16178 0.16736 0.17310 0.19224 0.19450 0.19872 0.20823 0.21456 0.23672 0.24880 0.25615 0.26014 0.26161 0.27105 0.27913 0.28932 0.29756 0.30209 0.31581 0.31955 0.32233 0.32783 0.33563 0.34478 0.34912 0.35794 0.36453 0.36965 0.37525 0.37951 0.38811 0.39383 0.39551 0.40576 0.41148 0.41646 0.43693 0.44682 0.45471 0.45887 0.46888 0.48008 0.49171 0.50279 0.51440 0.52456 0.54447 0.55920 0.57100 0.58348 0.58861 0.60746 0.60999 0.61572 0.61903 0.63543 0.65499 0.66960 0.68358 0.70080 0.71320 0.73194 0.74618 0.75552 0.78556 0.79198 0.81415 0.82972 0.83184 0.87508 0.88115 0.89230 0.92114 0.92572 0.94219 0.96163 0.96459 0.98057 0.98167 1.02453 1.04758 1.05277 1.06552 1.09352 1.11479 1.13289 1.14940 1.16165 1.20317 1.24202 1.26556 1.28966 1.30634 1.32639 1.46941 1.48925 1.66004 1.68645 1.70815 5.12142 5.14435 5.21580 7.36918 22.27307 22.36842 22.41128 22.48789 22.53867 22.54548 22.57622 22.58304 22.61593 22.65738 22.66719 22.76343 31.47223 31.50343 41.45707 41.52579 41.56403 191.60250</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 C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.213034 -0.429115 -0.292692 -0.225194 -0.409794 -0.058285 -0.100783 -0.714640 0.184898 0.165304 0.266644 -0.347706 -0.349478 -0.694808 -0.223495 -0.238522 -0.224798 -0.000200 0.303461 0.325017 0.282226 0.357650 0.274826 0.219036 0.305399 0.298119 0.233500 0.231717 0.233828 0.414851</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.213034 -0.014265 -0.292692 -0.225194 -0.052144 -0.058285 0.202678 -0.107397 0.184898 0.165304 0.266644 -0.072880 -0.130442 -0.091290 0.010005 -0.006805 0.009030 -0.000200</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.29132653e-01 2.06100748e-01 -6.46841547e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.14356122e+02 5.12700554e+00 1.66713206e+02 1.67340043e+01 -6.87183032e+00 1.07500660e+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">-8.9018 -1.9251 -0.0016 0.0010 0.0014 7.3284 24.6467 31.5579 39.0105</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">24.5549 31.4939 38.9743 57.0479 65.3564 79.9412 94.8665 115.4944 143.0420 164.2517 187.0589 212.1633 214.9456 266.7450 316.8437 337.0745 354.5721 400.1243 412.0793 459.2385 468.9515 473.7163 526.9892 546.8842 573.1429 602.8107 614.7168 631.0049 656.5236 666.5888 688.2804 702.6154 734.6390 793.7529 800.0144 832.2693 854.6457 879.8143 914.3845 934.0767 937.8248 974.3140 985.9278 989.8864 1007.4040 1024.4917 1074.2559 1086.9284 1105.1226 1153.8661 1173.9615 1180.1579 1189.7447 1193.5564 1222.8388 1233.5040 1251.2639 1296.9225 1318.9072 1324.5379 1340.0038 1386.6108 1408.0227 1420.5934 1433.5684 1467.2950 1497.2646 1561.3983 1601.9605 1612.4737 1660.1883 2191.7344 2987.7920 3034.8110 3040.0298 3107.7256 3119.3464 3122.0624 3133.7015 3146.9209 3159.4870 3170.8468 3492.4997 3571.8152</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.1998 7.6702 7.1404 6.8240 5.7015 8.5224 9.2281 6.8378 5.6595 4.3515 9.1113 5.6610 5.8337 4.7566 6.3232 2.8501 3.2233 2.8216 5.0460 4.6796 10.9250 4.2173 3.5330 2.9618 1.4040 2.8959 6.0846 1.9754 6.6702 5.1150 4.6416 1.5199 4.9707 2.5460 3.3157 2.2589 1.2538 2.4970 3.4732 5.3976 1.4723 2.6653 1.4100 5.6286 1.3434 2.4486 2.2589 1.6672 2.2944 1.7559 1.0598 1.4480 1.1686 1.1432 1.2699 1.2290 1.4924 1.6402 1.3355 1.4616 2.3001 9.1041 1.0915 1.0874 2.2288 2.0369 2.3766 6.8063 6.5513 6.0190 9.2370 12.3754 1.0812 1.0573 1.0580 1.1051 1.1074 1.0872 1.0872 1.0920 1.0958 1.1009 1.0645 1.0778</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0015 0.0045 0.0064 0.0131 0.0143 0.0321 0.0489 0.0537 0.0682 0.0692 0.1878 0.1501 0.1588 0.1994 0.3740 0.1908 0.2388 0.2662 0.5048 0.5815 1.4156 0.5576 0.5781 0.5219 0.2717 0.6200 1.3547 0.4634 1.6939 1.3391 1.2955 0.4421 1.5806 0.9451 1.2503 0.9219 0.5396 1.1388 1.7109 2.7747 0.7629 1.4907 0.8075 3.2495 0.8033 1.5142 1.5359 1.1605 1.6510 1.3774 0.8605 1.1882 0.9746 0.9596 1.1188 1.1018 1.3767 1.6254 1.3687 1.5108 2.4334 10.3132 1.2749 1.2929 2.6987 2.5837 3.1391 9.7766 9.9056 9.2207 15.0002 35.0256 5.6867 5.7376 5.7610 6.2885 6.3485 6.2438 6.2906 6.3717 6.4446 6.5215 7.6502 8.1017</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.3924 0.3358 5.2076 1.1320 17.0335 1.7913 0.1293 7.9532 1.1877 1.6343 13.0666 2.4035 4.3825 2.3762 6.1371 1.2631 0.1229 0.4493 1.0838 1.4371 0.1427 13.2324 57.0207 29.7804 15.0947 104.6642 2.8568 114.3483 12.1130 20.8894 16.8498 155.3702 12.8528 16.0072 6.1047 13.5168 0.6258 21.2999 5.8048 6.1306 5.3454 36.4107 0.8844 0.8770 1.2037 5.6265 39.8383 21.9857 110.6519 6.2904 0.4343 14.9695 14.6643 6.8913 8.0474 2.8773 36.6340 73.7291 5.8828 40.7892 16.4228 1.7673 10.5228 56.0743 10.3879 263.1982 259.3443 107.0493 30.8808 10.2034 196.7222 14.2044 9.8787 10.5615 6.2510 0.0889 2.1084 8.6494 2.2245 20.3016 14.8824 21.4099 64.6964 38.5580</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 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.03 -0.07 0.04 -0.01 0.04 -0.03 0.02 -0.02 -0.04 0.02 0.07 -0.01 0.00 0.01 0.04 -0.06 -0.01 -0.09 0.01 0.03 0.05 0.00 0.00 0.08 0.01 -0.01 0.00 0.01 0.05 0.00 0.02 0.00 0.00 0.08 -0.01 -0.22 -0.04 0.01 0.22 -0.04 -0.04 -0.01 0.09 0.01 -0.23 -0.03 0.03 0.22 0.04 0.03 -0.01 -0.05 -0.02 -0.06 0.02 0.06 0.07 0.00 -0.01 0.12 0.01 0.02 0.08 -0.01 0.01 0.03 0.11 -0.03 -0.38 -0.09 0.00 0.41 -0.01 0.00 0.00 -0.05 -0.06 -0.01 0.14 0.01 -0.40 -0.07 0.04 0.40 0.05 0.04 -0.01 -0.01 0.04 -0.07 0.15 0.01 -0.01 -0.03 0.04 -0.23 -0.01 0.00 -0.08 -0.11 0.10 0.04 -0.05 0.01 -0.12 0.26 -0.09 0.07 -0.04 0.04 -0.09 0.00 0.03 -0.04 -0.04 0.00 -0.08 -0.07 0.07 -0.08 -0.07 -0.01 -0.01 -0.06 -0.02 -0.02 -0.11 0.00 0.09 0.17 -0.09 0.11 -0.10 -0.02 0.08 -0.15 0.00 0.19 -0.14 -0.01 0.18 0.22 -0.09 0.09 -0.06 0.06 -0.08 0.00 0.04 -0.08 -0.04 0.01 0.03 -0.06 0.00 -0.14 -0.03 -0.02 -0.09 -0.11 0.00 0.10 0.08 -0.11 0.16 0.23 -0.14 0.15 -0.09 -0.02 0.08 -0.18 0.00 0.27 -0.17 -0.01 0.26 -0.03 0.04 -0.22 0.19 -0.15 0.03 -0.11 -0.03 0.06 -0.04 -0.03 -0.05 -0.01 0.00 -0.09 0.01 -0.08 -0.11 -0.27 0.17 -0.17 -0.01 -0.06 -0.05 0.05 -0.08 0.02 -0.01 -0.04 -0.07 -0.04 -0.03 -0.03 0.00 0.01 -0.03 -0.05 0.06 0.02 0.05 0.01 -0.02 0.09 0.06 0.20 -0.05 0.11 0.09 0.06 0.07 0.04 0.00 0.12 0.10 -0.11 0.12 -0.01 -0.05 -0.03 -0.04 0.06 -0.08 -0.02 0.02 -0.08 0.10 0.02 -0.08 -0.12 -0.09 0.05 0.02 0.09 -0.02 -0.06 0.03 0.24 0.38 0.27 -0.03 0.31 -0.09 0.15 0.13 0.10 0.07 0.05 0.01 0.16 0.15 -0.15 0.01 0.09 0.06 0.09 -0.03 0.02 -0.06 -0.02 -0.11 0.07 0.35 0.03 -0.12 -0.17 -0.04 -0.04 0.00 0.10 0.10 -0.11 -0.03 -0.05 -0.05 -0.07 -0.03 -0.10 -0.08 0.01 0.18 0.01 -0.08 -0.08 -0.06 0.00 0.10 -0.02 -0.02 -0.02 -0.06 0.00 0.12 0.07 0.03 0.15 0.03 -0.02 -0.15 -0.02 -0.01 0.00 0.03 -0.02 -0.14 0.08 0.07 0.01 -0.02 -0.07 -0.06 -0.12 0.04 -0.20 -0.12 -0.13 -0.10 -0.04 -0.10 -0.14 -0.02 -0.02 -0.03 -0.10 -0.01 0.24 -0.08 0.10 0.30 0.20 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               <property>
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                        <array dataType="xsd:double" id="a1.53" size="3">-0.000026111 -0.000003255 -0.000003542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000086068 -0.000075200 -0.000023066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000012617 0.000031137 0.000004079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000011855 0.000012457 0.000023392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000003447 -0.000001645 -0.000034278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000019737 0.000003248 -0.000013930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000003969 -0.000039877 0.000020538</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.587624"
                        y3="-1.39171"
                        z3="-1.576165"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.410502"
                        y3="-0.760072"
                        z3="2.113529"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.020794"
                        y3="-2.307002"
                        z3="0.014813"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.188365"
                        y3="-0.548696"
                        z3="0.162382"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.131375"
                        y3="0.154652"
                        z3="-2.095725"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.972109"
                        y3="-1.195112"
                        z3="0.76702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.728912"
                        y3="-0.284114"
                        z3="1.780802"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.355996"
                        y3="-0.395319"
                        z3="0.891654"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96002"
                        y3="-1.713355"
                        z3="-0.274594"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.532471"
                        y3="0.216638"
                        z3="0.182495"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.604732"
                        y3="0.682028"
                        z3="0.985835"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.623757"
                        y3="0.326819"
                        z3="-1.230373"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.117096"
                        y3="0.885523"
                        z3="0.459242"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.741715"
                        y3="1.265339"
                        z3="0.390699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.764329"
                        y3="0.908207"
                        z3="-1.825342"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.823137"
                        y3="1.383638"
                        z3="-1.017056"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.149138"
                        y3="0.496772"
                        z3="-0.95213"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.614683"
                        y3="-2.058671"
                        z3="1.36551"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.019566"
                        y3="0.012889"
                        z3="2.570251"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.573502"
                        y3="-0.831505"
                        z3="2.230561"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.087775"
                        y3="-0.199242"
                        z3="-0.79087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.521858"
                        y3="0.567758"
                        z3="2.071543"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.832355"
                        y3="-0.064306"
                        z3="-1.881077"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.500082"
                        y3="0.06455"
                        z3="1.088221"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.733627"
                        y3="1.783728"
                        z3="0.628192"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.563012"
                        y3="1.625599"
                        z3="1.019511"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.830777"
                        y3="0.983261"
                        z3="-2.916058"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.70675"
                        y3="1.835415"
                        z3="-1.481236"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.345294"
                        y3="-1.544197"
                        z3="-2.206505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.20499999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10,14,16H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,12,13,18,14,8,11,7,9,10,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,9.3,11.3,12.3,13.1,15.1,17.1/rA:30SOO1O1NN1CCC3C3C3C3C3CC3C3C3C2HHHHHHHHHHHH/rB:;;;;;s5;s1s7;s3s5;s2s4s7;s9;s11;s11;s1;s12;s13;s15s16;s6s14;s7;s8;s8;s5;s12;s13;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
