<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299307</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-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="Cl"
                        id="a1"
                        x3="-2.81157"
                        y3="2.47794"
                        z3="0.58571"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.53037"
                        y3="-0.61917"
                        z3="1.32522"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.22408"
                        y3="2.66528"
                        z3="-1.06351"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.89915"
                        y3="-0.54943"
                        z3="0.93473"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.17305"
                        y3="-2.66954"
                        z3="-1.04539"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.87646"
                        y3="-0.78925"
                        z3="-0.28881"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.74668"
                        y3="1.29239"
                        z3="0.03418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.10091"
                        y3="0.16457"
                        z3="-0.94936"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5626"
                        y3="1.57532"
                        z3="-0.71536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.40615"
                        y3="0.14141"
                        z3="-0.23791"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20712"
                        y3="-0.09098"
                        z3="-2.44475"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.97059"
                        y3="-0.09649"
                        z3="0.32218"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.71396"
                        y3="-2.22897"
                        z3="-0.35671"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.61225"
                        y3="0.65857"
                        z3="-0.61099"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.64887"
                        y3="0.44032"
                        z3="0.37198"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.68259"
                        y3="-3.01992"
                        z3="0.44852"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.22087"
                        y3="-0.23559"
                        z3="1.47303"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.69313"
                        y3="-1.06724"
                        z3="-2.63473"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.77271"
                        y3="-0.12269"
                        z3="-2.9378"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.80923"
                        y3="0.67869"
                        z3="-2.94654"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.80597"
                        y3="1.18964"
                        z3="-1.53464"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.65969"
                        y3="0.79534"
                        z3="0.21478"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.50856"
                        y3="-4.10027"
                        z3="0.31993"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.73478"
                        y3="-2.81295"
                        z3="0.17998"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.61221"
                        y3="-2.7962"
                        z3="1.52748"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.78405"
                        y3="-0.52638"
                        z3="2.34397"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <formula concise="C10H9ClN2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.6365999999999</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/C10H9ClN2O3S/c1-6(14)12-9(16)13(11)8(15)10(12,2)7-4-3-5-17-7/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,14,17,13,10,9,12,8,1,6,7,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:26ClSO1O1O1NNCC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s6;s3s7s8;s2s8;s8;s4s6s7;s5s6;s10;s14;s13;s2s15;s11;s11;s11;s14;s15;s16;s16;s16;s17;/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-15500.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=000299307.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">000299307</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 3 4 5 6 6 6 7 7 8 8 8 10 11 11 11 13 14 14 15 15 16 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 10 17 9 12 13 8 12 13 9 12 9 10 11 14 18 19 20 16 15 21 17 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.6863 1.7428 1.7398 1.1932 1.2011 1.2063 1.517 1.4319 1.4505 1.4296 1.436 1.5765 1.4867 1.5208 1.3643 1.107 1.0973 1.0985 1.4874 1.4451 1.0829 1.361 1.0828 1.1018 1.1055 1.1042 1.0772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 8 8 12 1 1 9 6 6 6 9 9 10 3 3 7 2 2 8 8 8 8 18 18 19 4 4 6 5 5 6 10 10 15 14 14 17 13 13 13 23 23 24 2 2 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">17 12 13 13 9 12 12 9 10 11 10 11 11 7 8 8 8 14 14 18 19 20 19 20 20 6 7 7 6 16 16 15 21 21 17 22 22 23 24 25 24 25 25 15 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">92.822 111.9561 122.1089 125.8599 123.7352 121.0583 115.195 103.1122 110.3322 111.5611 108.2053 109.0095 113.9924 124.6602 130.8982 104.437 119.9059 110.3464 129.7441 110.3415 112.6008 111.6974 106.824 107.3905 107.723 128.7486 125.9847 105.2606 118.1397 126.4221 115.4382 113.009 125.2598 121.7292 113.5597 121.4226 125.0177 110.8164 112.8788 112.3196 107.7918 107.6167 105.077 110.2629 121.1449 128.5922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">17 17 10 10 12 12 12 13 13 13 8 8 13 13 8 8 12 12 1 1 12 12 1 1 9 9 6 6 10 10 11 11 6 6 9 9 11 11 6 6 6 9 9 9 10 10 10 2 2 8 8 5 5 5 6 6 6 10 10 21 21 14 14 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">10 10 17 17 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 14 15 26 9 10 11 9 10 11 4 7 4 7 5 16 5 16 3 8 3 8 4 6 4 6 3 7 3 7 3 7 2 14 2 14 2 14 18 19 20 18 19 20 18 19 20 15 21 15 21 23 24 25 23 24 25 17 22 17 22 2 26 2 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-179.3913 -0.0122 0.0111 -179.944 -2.0478 113.3191 -118.8973 174.9751 -69.6579 58.1257 -179.0566 1.8114 4.0549 -175.077 -5.5829 174.4626 171.0098 -8.9447 -2.3826 178.3256 178.8404 -0.4514 1.2152 -179.6214 -179.972 -0.8087 -177.7924 1.437 65.3245 -115.4462 -59.1499 120.0795 -12.9207 167.8365 99.1995 -80.0434 -139.3546 41.4025 -68.1421 51.1123 172.4791 178.6463 -62.0993 59.2675 57.6471 176.9014 -61.7318 0.0102 -179.4888 179.3102 -0.1888 -1.5228 -122.5366 118.8806 178.4273 57.4135 -61.1693 -0.002 -179.9657 179.517 -0.4467 -0.0072 179.9435 179.9549 -0.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 7488 LenP2D= 24361.</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= 204 RedAO= T EigKep= 1.56D-03 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 148</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="72">0.00197 0.00471 0.00524 0.00847 0.00919 0.01076 0.01202 0.01256 0.01416 0.01866 0.01904 0.02110 0.02203 0.02315 0.02737 0.03857 0.04173 0.05113 0.05731 0.05850 0.06938 0.07369 0.07646 0.08707 0.13212 0.14447 0.15291 0.15992 0.16000 0.16002 0.16005 0.16036 0.16040 0.16446 0.17699 0.19185 0.22289 0.23731 0.24065 0.24635 0.24999 0.25011 0.25124 0.25478 0.25995 0.27975 0.29550 0.30322 0.30518 0.32159 0.32707 0.33104 0.33230 0.33458 0.33574 0.33861 0.33917 0.33988 0.35642 0.35690 0.35999 0.36358 0.37877 0.38187 0.38819 0.40005 0.42693 0.48739 0.53926 0.89262 1.00633 1.06631</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.94406707D-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">0.00157905 0.00000179 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000056 0.00000056</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">3.39470 3.42799 3.38749 2.34620 2.35003 2.37475 2.85617 2.68005 2.70966 2.64691 2.71253 2.97949 2.85773 2.92323 2.61744 2.07805 2.08591 2.08343 2.85933 2.72587 2.06328 2.61590 2.06426 2.07861 2.08468 2.08574 2.05697 1.57251 1.96334 2.11201 2.20767 2.16248 2.10101 2.01969 1.78588 1.94888 1.96376 1.91039 1.87184 1.97152 2.24298 2.21157 1.82836 2.09793 1.93500 2.24683 1.91807 1.92061 1.90546 1.90485 1.92712 1.88752 2.26195 2.19382 1.82739 2.07029 2.15723 2.05564 1.98613 2.14897 2.14806 1.98025 2.15514 2.14778 1.87900 1.94838 1.94194 1.92280 1.92088 1.85138 1.95080 2.07450 2.25775 -3.06999 -0.00964 0.00421 -3.12164 -0.01007 2.03158 -2.01334 3.11299 -1.12855 1.10973 3.13556 0.00200 0.01372 -3.11984 -0.04864 3.08627 3.07165 -0.07662 -0.03484 3.13074 3.10279 -0.01480 0.01247 -3.13674 -3.12532 0.00866 -3.10403 0.01415 1.11009 -2.05492 -1.03458 2.08360 -0.66621 2.57275 1.29857 -1.74566 -2.90034 0.33862 -1.24562 0.85249 2.92151 3.08709 -1.09798 0.97104 0.98071 3.07883 -1.13533 0.01277 -3.13699 3.06433 -0.08543 0.00862 -2.10378 2.11475 -3.12594 1.04485 -1.01980 -0.00988 3.12673 3.13987 -0.00670 0.00209 3.12585 -3.13454 -0.01078</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00012 -0.00004 0.00001 0.00022 0.00019 -0.00007 -0.00003 -0.00004 -0.00012 -0.00012 -0.00009 -0.00011 -0.00010 0.00013 -0.00015 -0.00004 -0.00005 -0.00001 0.00002 -0.00008 -0.00004 -0.00019 -0.00004 -0.00002 0.00000 -0.00004 -0.00006 -0.00004 -0.00007 0.00000 0.00007 -0.00002 0.00006 -0.00004 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00006 0.00002 0.00004 -0.00007 0.00001 0.00006 -0.00007 0.00000 -0.00002 0.00005 0.00006 -0.00002 0.00000 -0.00006 0.00006 -0.00010 -0.00011 0.00021 0.00001 -0.00005 0.00004 0.00004 0.00004 -0.00008 -0.00002 -0.00005 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00004 -0.00004 0.00006 0.00003 0.00003 0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00004 0.00004 0.00002 -0.00002 0.00003 0.00000 -0.00005 -0.00003 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00035 -0.00008 0.00003 -0.00004 -0.00011 0.00002 0.00001 0.00007 -0.00016 -0.00023 0.00002 0.00028 -0.00015 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00007 -0.00003 0.00009 -0.00020 0.00011 -0.00001 -0.00002 0.00008 -0.00011 0.00003 0.00002 0.00021 -0.00016 -0.00005 -0.00004 0.00001 -0.00002 -0.00006 0.00004 0.00001 -0.00003 0.00005 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00012 0.00009 -0.00001 -0.00003 0.00004 0.00003 0.00002 -0.00005 0.00000 0.00002 0.00008 -0.00002 -0.00003 -0.00004 -0.00004 -0.00009 0.00013 0.00024 -0.00025 0.00025 0.00032 -0.00017 -0.00031 -0.00023 0.00008 -0.00007 0.00002 -0.00009 0.00021 -0.00036 -0.00006 0.00060 0.00000 0.00088 0.00029 0.00009 -0.00003 0.00020 0.00007 0.00021 -0.00007 0.00012 -0.00017 -0.00007 0.00006 0.00000 0.00013 0.00002 0.00015 0.00148 0.00207 0.00139 0.00198 0.00137 0.00196 -0.00068 -0.00073 -0.00071 -0.00072 -0.00077 -0.00075 -0.00062 -0.00067 -0.00064 0.00020 0.00009 -0.00035 -0.00047 -0.00070 -0.00068 -0.00070 -0.00008 -0.00005 -0.00007 -0.00001 -0.00010 0.00010 0.00002 -0.00018 -0.00027 -0.00010 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00061 0.00011 0.00009 0.00034 0.00040 -0.00002 -0.00025 -0.00023 -0.00020 -0.00002 -0.00023 -0.00085 0.00002 0.00044 -0.00022 -0.00010 -0.00010 -0.00004 0.00013 -0.00016 -0.00009 -0.00026 -0.00007 -0.00006 -0.00001 -0.00012 -0.00011 -0.00008 -0.00021 -0.00018 0.00039 -0.00020 0.00052 -0.00031 0.00016 -0.00023 -0.00018 0.00024 0.00045 -0.00034 -0.00043 0.00023 0.00017 -0.00018 -0.00003 0.00016 -0.00036 -0.00015 -0.00017 0.00056 0.00046 -0.00034 0.00003 -0.00022 0.00020 -0.00047 -0.00026 0.00073 0.00004 -0.00029 0.00024 0.00009 0.00034 -0.00044 -0.00020 -0.00037 0.00021 0.00009 0.00029 0.00000 -0.00003 -0.00012 0.00017 -0.00156 -0.00216 0.00259 0.00138 0.00089 0.00116 0.00035 0.00136 0.00162 0.00082 -0.00012 -0.00053 -0.00061 -0.00102 -0.00016 0.00001 0.00036 0.00053 -0.00058 0.00070 -0.00061 0.00067 -0.00055 -0.00016 -0.00052 -0.00012 0.00037 -0.00089 0.00045 -0.00081 0.00043 -0.00083 -0.00247 -0.00172 -0.00226 -0.00152 -0.00174 -0.00100 0.00039 0.00076 0.00015 0.00003 0.00040 -0.00021 -0.00037 0.00000 -0.00061 0.00127 0.00054 0.00057 -0.00015 0.00139 0.00164 0.00175 0.00121 0.00146 0.00157 0.00073 -0.00098 0.00145 -0.00026 -0.00240 -0.00103 -0.00070 0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">-0.00026 0.00003 0.00012 0.00030 0.00030 0.00000 -0.00024 -0.00016 -0.00036 -0.00025 -0.00021 -0.00056 -0.00013 0.00044 -0.00025 -0.00011 -0.00012 -0.00004 0.00010 -0.00019 -0.00010 -0.00032 -0.00009 -0.00007 0.00000 -0.00012 -0.00013 -0.00008 -0.00025 -0.00010 0.00036 -0.00011 0.00032 -0.00020 0.00015 -0.00025 -0.00010 0.00013 0.00049 -0.00032 -0.00022 0.00007 0.00012 -0.00022 -0.00002 0.00014 -0.00042 -0.00011 -0.00016 0.00053 0.00051 -0.00034 0.00000 -0.00019 0.00019 -0.00045 -0.00038 0.00082 0.00002 -0.00031 0.00028 0.00012 0.00036 -0.00049 -0.00020 -0.00036 0.00029 0.00006 0.00026 -0.00004 -0.00007 -0.00020 0.00029 -0.00131 -0.00242 0.00283 0.00170 0.00073 0.00085 0.00012 0.00144 0.00156 0.00083 -0.00021 -0.00033 -0.00097 -0.00108 0.00044 0.00001 0.00125 0.00082 -0.00048 0.00067 -0.00041 0.00074 -0.00034 -0.00023 -0.00040 -0.00029 0.00030 -0.00083 0.00045 -0.00068 0.00046 -0.00068 -0.00099 0.00035 -0.00087 0.00046 -0.00038 0.00096 -0.00029 0.00003 -0.00056 -0.00070 -0.00037 -0.00096 -0.00099 -0.00067 -0.00125 0.00147 0.00063 0.00022 -0.00062 0.00069 0.00096 0.00105 0.00114 0.00141 0.00150 0.00071 -0.00108 0.00155 -0.00024 -0.00258 -0.00130 -0.00080 0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">3.39444 3.42802 3.38762 2.34650 2.35033 2.37475 2.85593 2.67989 2.70929 2.64666 2.71232 2.97893 2.85760 2.92368 2.61719 2.07794 2.08579 2.08339 2.85943 2.72568 2.06318 2.61558 2.06417 2.07854 2.08469 2.08562 2.05683 1.57243 1.96309 2.11191 2.20803 2.16237 2.10133 2.01948 1.78602 1.94863 1.96365 1.91052 1.87233 1.97121 2.24277 2.21164 1.82848 2.09772 1.93498 2.24697 1.91765 1.92049 1.90530 1.90539 1.92763 1.88718 2.26195 2.19362 1.82759 2.06985 2.15685 2.05647 1.98616 2.14865 2.14834 1.98038 2.15550 2.14729 1.87880 1.94802 1.94223 1.92286 1.92114 1.85134 1.95073 2.07430 2.25804 -3.07131 -0.01206 0.00704 -3.11994 -0.00934 2.03242 -2.01321 3.11443 -1.12699 1.11056 3.13535 0.00167 0.01276 -3.12092 -0.04820 3.08628 3.07290 -0.07580 -0.03533 3.13141 3.10238 -0.01407 0.01213 -3.13697 -3.12572 0.00836 -3.10373 0.01331 1.11054 -2.05560 -1.03412 2.08292 -0.66720 2.57309 1.29770 -1.74519 -2.90071 0.33958 -1.24592 0.85251 2.92096 3.08640 -1.09836 0.97009 0.97972 3.07816 -1.13659 0.01424 -3.13636 3.06455 -0.08605 0.00930 -2.10283 2.11580 -3.12480 1.04626 -1.01830 -0.00917 3.12565 3.14143 -0.00694 -0.00049 3.12455 -3.13534 -0.01030</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">0.000219 0.000057 0.008981 0.001579</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">-1.292673e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 3 4 5 6 6 6 7 7 8 8 8 10 11 11 11 13 14 14 15 15 16 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 10 17 9 12 13 8 12 13 9 12 9 10 11 14 18 19 20 16 15 21 17 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.7964 1.814 1.7926 1.2416 1.2436 1.2567 1.5114 1.4182 1.4339 1.4007 1.4354 1.5767 1.5122 1.5469 1.3851 1.0997 1.1038 1.1025 1.5131 1.4425 1.0918 1.3843 1.0924 1.1 1.1032 1.1037 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =   -0.0002|-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 =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 8 8 12 1 1 9 6 6 6 9 9 10 3 3 7 2 2 8 8 8 8 18 18 19 4 4 6 5 5 6 10 10 15 14 14 17 13 13 13 23 23 24 2 2 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">17 12 13 13 9 12 12 9 10 11 10 11 11 7 8 8 8 14 14 18 19 20 19 20 20 6 7 7 6 16 16 15 21 21 17 22 22 23 24 25 24 25 25 15 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">90.0981 112.491 121.0094 126.49 123.9011 120.379 115.7195 102.3231 111.6625 112.5151 109.4575 107.2488 112.9599 128.5134 126.7137 104.7573 120.2028 110.8676 128.7337 109.8973 110.0428 109.175 109.14 110.4158 108.147 129.6001 125.6964 104.7018 118.6192 123.6 117.7797 113.7971 123.1266 123.0746 113.4601 123.4805 123.0587 107.6589 111.6338 111.2651 110.1685 110.0584 106.0763 111.7727 118.8602 129.3596</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-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 =    0.0|-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 =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">17 17 10 10 12 12 12 13 13 13 8 8 13 13 8 8 12 12 1 1 12 12 1 1 9 9 6 6 10 10 11 11 6 6 9 9 11 11 6 6 6 9 9 9 10 10 10 2 2 8 8 5 5 5 6 6 6 10 10 21 21 14 14 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">10 10 17 17 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 14 15 26 9 10 11 9 10 11 4 7 4 7 5 16 5 16 3 8 3 8 4 6 4 6 3 7 3 7 3 7 2 14 2 14 2 14 18 19 20 18 19 20 18 19 20 15 21 15 21 23 24 25 23 24 25 17 22 17 22 2 26 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-175.8977 -0.5525 0.241 -178.8569 -0.577 116.4007 -115.3556 178.3612 -64.6611 63.5826 179.6543 0.1145 0.7863 -178.7536 -2.787 176.8304 175.9928 -4.3899 -1.9964 179.3785 177.7769 -0.8483 0.7144 -179.7222 -179.0675 0.4959 -177.8476 0.8105 63.6036 -117.7384 -59.2768 119.3812 -38.1711 147.4075 74.4028 -100.0187 -166.1772 19.4013 -71.369 48.8439 167.3904 176.8773 -62.9098 55.6367 56.1908 176.4037 -65.0498 0.7316 -179.7364 175.5731 -4.8949 0.4938 -120.5379 121.1664 -179.1029 59.8654 -58.4303 -0.5662 179.1482 179.9015 -0.3842 0.1198 179.0979 -179.5959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="Cl"
                                 id="a1"
                                 x3="-2.811574"
                                 y3="2.477944"
                                 z3="0.58571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.530367"
                                 y3="-0.619174"
                                 z3="1.325223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.224084"
                                 y3="2.665278"
                                 z3="-1.063508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.899148"
                                 y3="-0.549431"
                                 z3="0.934726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.173047"
                                 y3="-2.669538"
                                 z3="-1.045391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.87646"
                                 y3="-0.789252"
                                 z3="-0.288806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.746679"
                                 y3="1.292393"
                                 z3="0.034177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.100912"
                                 y3="0.164572"
                                 z3="-0.949356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.562603"
                                 y3="1.575321"
                                 z3="-0.71536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.406153"
                                 y3="0.141412"
                                 z3="-0.237906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.207118"
                                 y3="-0.090983"
                                 z3="-2.444749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.970587"
                                 y3="-0.096494"
                                 z3="0.322182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.71396"
                                 y3="-2.228974"
                                 z3="-0.356707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.612252"
                                 y3="0.658565"
                                 z3="-0.610994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.648867"
                                 y3="0.440316"
                                 z3="0.37198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.68259"
                                 y3="-3.019915"
                                 z3="0.448522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.220875"
                                 y3="-0.235587"
                                 z3="1.473031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.693125"
                                 y3="-1.067241"
                                 z3="-2.634727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.77271"
                                 y3="-0.12269"
                                 z3="-2.937799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.809225"
                                 y3="0.678694"
                                 z3="-2.946541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.805966"
                                 y3="1.189643"
                                 z3="-1.534642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.659688"
                                 y3="0.795335"
                                 z3="0.214777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.508561"
                                 y3="-4.10027"
                                 z3="0.31993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.734784"
                                 y3="-2.812948"
                                 z3="0.179977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.612209"
                                 y3="-2.796198"
                                 z3="1.527481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.784053"
                                 y3="-0.526378"
                                 z3="2.343972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H9ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.6365999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9ClN2O3S/c1-6(14)12-9(16)13(11)8(15)10(12,2)7-4-3-5-17-7/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,14,17,13,10,9,12,8,1,6,7,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:26ClSO1O1O1NNCC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s6;s3s7s8;s2s8;s8;s4s6s7;s5s6;s10;s14;s13;s2s15;s11;s11;s11;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.384373 0.000000 3.074105 4.423998 0.000000 3.048685 4.447241 4.635004 0.000000 6.169686 3.415570 5.349608 4.225411 0.000000 3.896667 2.902901 3.599935 2.376092 2.282403 0.000000 1.686334 4.007483 2.325515 2.351912 4.532958 2.279220 0.000000 4.023766 2.798448 2.524318 3.613852 2.836654 1.517024 2.377585 0.000000 2.750524 3.655176 1.193234 3.563257 4.320756 2.423151 1.429647 1.576458 0.000000 4.891518 1.742783 3.115957 4.515301 3.173960 2.465573 3.367363 1.486725 2.481946 0.000000 4.989546 4.030219 3.112995 4.613016 2.933992 2.511934 3.446176 1.520785 2.521869 2.522270 0.000000 2.721110 3.679126 3.549337 1.201078 3.617455 1.431899 1.435997 2.444601 2.419479 3.431133 3.521127 0.000000 5.238627 3.233782 4.969230 3.043634 1.206302 1.450454 3.690437 2.596981 3.824160 3.182408 3.127189 2.566607 0.000000 5.844667 2.559693 3.503779 5.850131 4.149059 3.790922 4.451771 2.581733 3.306212 1.364301 3.115951 4.737441 4.412055 0.000000 6.777530 2.553279 4.691570 6.646261 4.874573 4.735722 5.472848 3.796044 4.495222 2.343303 4.479049 5.645255 5.166271 1.445144 0.000000 5.614257 4.105515 6.060932 2.796372 2.407889 2.483819 4.332642 3.908440 4.870851 4.472751 4.529973 2.940288 1.487355 5.753213 6.356374 0.000000 6.673907 1.739771 5.168829 6.151663 4.642825 4.494304 5.392737 3.970171 4.731083 2.522429 4.944961 5.319312 4.775401 2.347997 1.361005 5.731149 0.000000 5.934852 4.072216 4.152313 5.090535 2.315993 2.836233 4.317819 2.169920 3.499137 2.777409 1.106966 4.096465 2.918713 3.279779 4.477659 4.354697 4.894369 0.000000 4.830671 4.870731 3.403928 4.438502 3.310906 2.733539 3.432742 2.190808 2.804750 3.479456 1.097345 3.473193 3.331954 4.181190 5.551753 4.548512 5.951209 1.769944 0.000000 5.368825 4.522441 2.925757 5.506774 3.902531 3.472745 3.974160 2.180545 2.768397 2.825190 1.098513 4.360369 4.181132 2.950609 4.374125 5.604936 5.117087 1.777357 1.773362 0.000000 6.141040 3.616324 3.403038 6.455268 4.697330 4.362155 4.816464 2.951381 3.488155 2.177106 3.036825 5.283692 5.046222 1.082910 2.215216 6.465327 3.354031 3.281434 4.061772 2.498300 0.000000 7.667367 3.609235 5.383487 7.711208 5.807178 5.780437 6.428158 4.747158 5.361516 3.349332 5.261560 6.690848 6.192668 2.211922 1.082825 7.405083 2.171678 5.227091 6.347634 4.983332 2.579192 0.000000 6.711288 4.729030 7.023989 3.862663 2.595939 3.425340 5.405476 4.731846 5.846280 5.176737 5.163467 4.030347 2.142657 6.363508 6.871586 1.101812 6.215544 4.772492 5.193786 6.235420 7.073737 7.875614 0.000000 5.306982 4.931100 6.153115 2.391688 3.158730 2.787198 4.225096 4.264058 4.977640 5.103942 4.790936 2.825481 2.170895 6.424004 7.167398 1.105470 6.616997 4.766614 4.561551 5.875941 7.047025 8.227948 1.783370 0.000000 5.490171 3.828332 6.202244 2.656225 3.134143 2.805006 4.354838 4.223229 5.024160 4.566908 5.138750 2.978184 2.163044 5.861274 6.284037 1.104154 5.469771 5.062394 5.271729 6.160770 6.692070 7.345679 1.780316 1.753916 0.000000 7.457864 2.474987 6.153272 6.830204 5.396321 5.359198 6.263551 4.988883 5.715774 3.573016 5.992986 6.114599 5.515852 3.392496 2.200347 6.300368 1.077157 5.885050 6.987429 6.187999 4.352589 2.654644 6.699344 7.239234 5.910870 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5295957 0.3583971 0.2800500</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="204">0.74389 1.22394 0.97495 1.01059 1.11974 0.87135 1.79335 1.79038 1.80228 0.22794 0.22803 0.22730 0.80796 0.77214 0.91984 0.69878 0.61934 0.89263 0.74103 1.22737 0.97746 1.00713 1.09079 0.83993 1.79618 1.80451 1.79689 0.21017 0.20940 0.21038 0.68398 0.78447 0.68969 0.42795 0.74011 0.46018 1.13246 0.85916 0.97915 0.82668 1.21367 1.11358 1.08079 0.37535 0.20051 0.34261 1.13245 0.85920 0.97616 0.82893 1.09108 1.26976 1.05392 0.26203 0.37477 0.31679 1.13244 0.85920 0.97315 0.84639 1.07298 1.29266 1.04767 0.26511 0.38777 0.30371 1.15929 0.83089 0.81919 0.77955 0.99427 0.95913 1.10401 0.21273 0.11550 0.35722 1.15936 0.83078 0.82636 0.84833 0.99339 0.92284 1.12251 0.28696 0.23347 0.40005 1.17437 0.81376 0.73171 0.58206 0.85236 0.80471 0.90852 -0.00151 -0.01907 -0.03068 1.17452 0.81393 0.78967 0.22453 0.80808 0.91862 0.76946 0.06746 0.09261 0.10178 1.17428 0.81390 0.74269 0.56295 0.92603 0.87217 0.84115 -0.07896 0.23304 -0.00246 1.17418 0.81427 0.72356 0.71966 0.94470 0.96052 0.83175 0.22885 0.22660 0.10503 1.17441 0.81438 0.79319 0.06706 0.85894 0.84513 0.81683 0.10444 0.05120 0.11855 1.17456 0.81405 0.80348 0.20973 0.84938 0.83527 0.80309 0.05957 0.08486 0.08575 1.17433 0.81409 0.74972 0.52337 0.88775 0.83359 0.91669 0.02729 0.19120 0.17684 1.17438 0.81419 0.75900 0.44233 0.93500 0.82105 0.87102 0.15163 0.17459 -0.00152 1.17413 0.81429 0.72474 0.72959 0.91933 0.92551 0.91961 0.17481 0.19952 0.19568 1.17434 0.81417 0.75912 0.61819 0.83563 0.85871 0.95154 0.07285 0.24674 0.19217 0.49999 0.21346 0.51070 0.25651 0.50984 0.24864 0.51496 0.22171 0.51548 0.23278 0.50509 0.24085 0.49859 0.23206 0.50045 0.23585 0.51028 0.21289</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0635 -0.8292 -0.0382</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3491</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.4416 -120.1446 -107.2523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.0742 5.5033 -2.5165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8379 -8.8651 4.0272 4.0742 5.5033 -2.5165</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">86.0174 -31.1600 -0.6249 -21.1545 12.3752 -0.3281 22.8601 -4.0910 28.2363 -13.9364</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2624.3200 -1876.7483 -795.3748 129.5312 61.3792 158.1893 32.1888 2.2236 18.0600 -715.1497 -562.7140 -463.6123 3.1402 -26.6183 33.3252</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.944787"
                                 y3="2.502124"
                                 z3="0.686414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.497768"
                                 y3="-0.102644"
                                 z3="1.611856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.177051"
                                 y3="2.692331"
                                 z3="-0.944726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.020518"
                                 y3="-0.607282"
                                 z3="0.884714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.29971"
                                 y3="-2.629134"
                                 z3="-0.970268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.916999"
                                 y3="-0.785063"
                                 z3="-0.277133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.780096"
                                 y3="1.2700"
                                 z3="0.092766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.073496"
                                 y3="0.182075"
                                 z3="-0.883729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.601454"
                                 y3="1.578133"
                                 z3="-0.59845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4140"
                                 y3="0.118804"
                                 z3="-0.186639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.184167"
                                 y3="0.03133"
                                 z3="-2.419291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0279"
                                 y3="-0.127117"
                                 z3="0.309693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.703898"
                                 y3="-2.201324"
                                 z3="-0.34661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.677821"
                                 y3="0.312469"
                                 z3="-0.719298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.73482"
                                 y3="0.27514"
                                 z3="0.261554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.703613"
                                 y3="-3.09982"
                                 z3="0.348172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.281534"
                                 y3="0.064721"
                                 z3="1.552476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.701607"
                                 y3="-0.906851"
                                 z3="-2.666916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.822564"
                                 y3="0.019727"
                                 z3="-2.871806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.734918"
                                 y3="0.894032"
                                 z3="-2.829087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.858608"
                                 y3="0.470771"
                                 z3="-1.784367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.791747"
                                 y3="0.395799"
                                 z3="0.013372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.374331"
                                 y3="-4.13941"
                                 z3="0.204235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.721452"
                                 y3="-2.96396"
                                 z3="-0.054968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.768248"
                                 y3="-2.868928"
                                 z3="1.425538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.848414"
                                 y3="-0.021524"
                                 z3="2.477701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H9ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.6365999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9ClN2O3S/c1-6(14)12-9(16)13(11)8(15)10(12,2)7-4-3-5-17-7/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,14,17,13,10,9,12,8,1,6,7,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:26ClSO1O1O1NNCC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s6;s3s7s8;s2s8;s8;s4s6s7;s5s6;s10;s14;s13;s2s15;s11;s11;s11;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.232356 0.000000 3.218254 4.141620 0.000000 3.116643 4.604162 4.724363 0.000000 6.292945 3.806029 5.342840 4.307291 0.000000 3.980696 3.140872 3.617385 2.409624 2.315473 0.000000 1.796400 3.864735 2.381001 2.385375 4.545203 2.259434 0.000000 4.118010 2.887483 2.523466 3.650123 2.821623 1.511422 2.360704 0.000000 2.827692 3.480976 1.241557 3.581576 4.318731 2.405724 1.400686 1.576680 0.000000 5.043952 1.814012 3.119163 4.619518 3.067063 2.501744 3.406694 1.512246 2.522158 0.000000 5.053768 4.241892 3.063617 4.646965 3.031680 2.543208 3.420973 1.546907 2.515007 2.550466 0.000000 2.809894 3.758532 3.598401 1.243583 3.649131 1.418223 1.435409 2.436333 2.401530 3.486186 3.516489 0.000000 5.311416 3.617648 4.958142 3.069830 1.256662 1.433888 3.660784 2.563870 3.789223 3.145485 3.173234 2.546773 0.000000 6.195509 2.645585 3.723555 5.990815 3.790966 3.784551 4.631343 2.612767 3.517123 1.385091 3.031061 4.836927 4.230139 0.000000 7.053871 2.640158 4.754015 6.841168 4.663922 4.801420 5.606472 3.837398 4.608760 2.368865 4.455728 5.776942 5.119077 1.442466 0.000000 5.747756 4.563859 6.127887 2.869645 2.443999 2.523463 4.377946 3.930208 4.898376 4.512768 4.585484 2.990587 1.513092 5.655102 6.401126 0.000000 6.742259 1.792584 5.010206 6.372861 4.744719 4.658034 5.404030 4.029935 4.689828 2.552475 5.036837 5.456317 4.962374 2.363642 1.384277 6.026306 0.000000 6.013494 4.425891 4.085595 5.153448 2.450795 2.888906 4.302716 2.181751 3.485923 2.776913 1.099657 4.113197 3.005815 3.030739 4.378746 4.436772 5.040163 0.000000 4.829808 5.049964 3.357549 4.397224 3.448450 2.718259 3.356893 2.186716 2.765079 3.496020 1.103816 3.405338 3.365080 4.119670 5.536508 4.569034 6.034891 1.795445 0.000000 5.337128 4.614897 2.759780 5.490862 4.007158 3.472847 3.873483 2.174576 2.688796 2.836311 1.102504 4.304398 4.220678 2.926482 4.351379 5.656171 5.135280 1.808477 1.786613 0.000000 6.626502 3.703379 3.854290 6.546015 4.101234 4.254889 5.067540 2.941316 3.821606 2.182546 2.783680 5.349814 4.679603 1.091840 2.234236 6.173387 3.387958 2.707284 3.864840 2.404298 0.000000 8.046337 3.695117 5.557064 7.924449 5.504194 5.836832 6.630207 4.807531 5.555074 3.394982 5.223072 6.846081 6.089068 2.238845 1.092359 7.383843 2.181558 5.060640 6.323461 4.978520 2.640930 0.000000 6.841696 5.150323 7.030382 3.955871 2.542205 3.419431 5.425752 4.685627 5.825112 5.104895 5.167869 4.066543 2.123461 6.090326 6.752404 1.099951 6.416350 4.796088 5.202393 6.243838 6.567045 7.656700 0.000000 5.520652 5.363511 6.265723 2.554678 3.174477 2.837781 4.339861 4.289070 5.041862 5.159723 4.796291 2.943073 2.176510 6.350471 7.230173 1.103166 6.913221 4.771929 4.521365 5.875912 6.776819 8.230480 1.806545 0.000000 5.547860 4.284146 6.251213 2.641158 3.173931 2.822446 4.348235 4.246570 5.023374 4.653210 5.196742 2.971542 2.172336 5.872745 6.443895 1.103724 5.841465 5.167021 5.263630 6.207056 6.547127 7.462318 1.805789 1.763385 0.000000 7.464924 2.506353 5.939898 7.075518 5.592979 5.557092 6.247885 5.058722 5.641182 3.611755 6.116374 6.264381 5.783754 3.420912 2.238799 6.695955 1.088501 6.095349 7.101898 6.220458 4.403100 2.671508 7.028705 7.631218 6.384485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5182463 0.3428233 0.2730906</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= 199 199 199 199 199 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 7446 LenP2D= 24168.</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= 204 RedAO= T EigKep= 1.31D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26.</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">-1578.08031544025</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.87016198355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.210153456703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1577.89184663539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.021684651839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.51201098151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.620164346121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.57812791526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066116933752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.64548949569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067361580428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65331804770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007828552007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65505740589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001739358187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65521855894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161153051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65522753485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008975916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65523038950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002854643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528178288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051393381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528171143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528202705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000315619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528222491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528225583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528225682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528225688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528225700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.65528225695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000047</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">-1578.65528226</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">1.574151650367e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.764274713949e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.090394224445e+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=223077863.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145898 IEndB=      145898 NGot=   939524096 MDV=   720753694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753694 LenY=   720711637</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=  20910 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">4.18408524e-01 -3.26244666e-01 -1.50283140e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031517699 0.035511998 0.016156701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023794016 -0.021233988 0.034068385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029996073 0.065670073 -0.026606977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053185382 -0.022086214 0.034851276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052784338 -0.032894246 -0.037898231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006052318 0.012796240 0.002343458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036995167 -0.037970275 -0.017686372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017107432 0.000018844 0.001471335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038204190 -0.068130717 0.029272164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000992479 -0.001087589 -0.008211761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008902434 -0.009185442 -0.017450691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054495110 0.019254379 -0.035813879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043434330 0.038365239 0.029089925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021301297 0.007488884 -0.003149988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006685000 0.014208575 -0.023284199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014729404 -0.016017143 0.010130906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008486936 -0.001924777 0.009552766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169504 0.003666128 0.003191900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005703538 0.002431558 0.000940868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817204 0.004902367 0.001285700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001174729 0.002594466 -0.005921774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006811452 0.001083686 0.001324064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004208142 0.001223790 -0.003058935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002339968 0.001721101 -0.000523708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001053154 0.002577447 -0.000499711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188749 -0.002984383 0.006426779</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068130717</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023406032</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">-1578.67971830153</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67982164587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103344345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67981294225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008703624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67982370789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010765640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999239248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168684595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999156274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000829745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999263795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001075216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999282698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999293391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999293684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999293712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999293709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67999293714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1578.67999294</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.573089190714e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.713907671288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.065880377898e+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=223077863.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145898 IEndB=      145898 NGot=   939524096 MDV=   720753694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753694 LenY=   720711637</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=  20910 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="204">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T04:10:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl S O O O N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.275559 0.302368 -0.123957 -0.165085 -0.181088 -0.331784 -0.624053 0.183787 0.239358 -0.084781 -0.729117 0.355866 0.280258 -0.294872 -0.141675 -0.777209 -0.523450 0.286547 0.232791 0.241516 0.263333 0.251739 0.254062 0.269353 0.263700 0.276836</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="204">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">0.74392 1.22389 0.97549 1.01048 1.12387 0.87292 1.79204 1.79032 1.80200 0.22840 0.22838 0.22761 0.78564 0.76541 0.91248 0.71392 0.66676 0.90951 0.74106 1.22732 0.97815 1.00688 1.09227 0.85717 1.79464 1.80636 1.79445 0.21061 0.20952 0.21093 0.66090 0.80179 0.65579 0.43021 0.84029 0.42571 1.13256 0.85909 0.98295 0.84885 1.20560 1.09434 1.06783 0.38112 0.22769 0.35609 1.13254 0.85912 0.98033 0.85022 1.06550 1.26600 1.04483 0.26781 0.38692 0.33595 1.13254 0.85913 0.97639 0.87122 1.05624 1.28908 1.02587 0.26885 0.41037 0.33248 1.15927 0.83090 0.82196 0.76158 0.99207 0.96706 1.10869 0.17466 0.10786 0.36064 1.15949 0.83069 0.83539 0.83344 0.96623 0.91058 1.11438 0.25882 0.21910 0.38716 1.17442 0.81376 0.73232 0.59555 0.84562 0.79450 0.90526 0.03054 0.00193 -0.01767 1.17454 0.81397 0.78922 0.24792 0.80922 0.90863 0.76455 0.06452 0.09160 0.11711 1.17441 0.81393 0.74083 0.57089 0.91244 0.85915 0.80100 -0.10471 0.30285 -0.04978 1.17421 0.81426 0.72435 0.72739 0.94399 0.96318 0.81626 0.23126 0.21741 0.10604 1.17446 0.81438 0.79467 0.09267 0.85656 0.83492 0.80844 0.09521 0.06253 0.13000 1.17463 0.81410 0.80292 0.24076 0.85012 0.83338 0.77033 0.04866 0.07957 0.10752 1.17437 0.81410 0.75207 0.54792 0.88999 0.78803 0.94153 0.01346 0.21418 0.13376 1.17441 0.81420 0.75868 0.46052 0.93836 0.78906 0.88434 0.13016 0.23320 -0.04967 1.17416 0.81430 0.72668 0.72647 0.91424 0.91208 0.92362 0.16572 0.19090 0.19633 1.17445 0.81417 0.75924 0.63646 0.80807 0.82104 0.96131 0.06893 0.29503 0.15812 0.50387 0.21594 0.50834 0.25964 0.50719 0.24335 0.51173 0.23127 0.51036 0.24148 0.50533 0.24018 0.50053 0.23771 0.50078 0.23866 0.50635 0.22604</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl S O O O N N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.226966 0.255946 -0.156114 -0.189219 -0.222170 -0.284686 -0.515273 0.123777 0.218716 -0.021009 -0.718353 0.336159 0.278012 -0.269400 -0.133263 -0.744525 -0.496810 0.280184 0.232022 0.249453 0.257001 0.248165 0.254490 0.261757 0.260564 0.267609</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">4.98387717e-01 -4.31877430e-01 -1.37779876e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2668 -1.0977 -0.3502</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7124</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.0187 -122.5519 -105.8750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2853 5.1643 -0.8824</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4632 -11.0700 5.6068 3.2853 5.1643 -0.8824</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.2652 -53.4243 -16.7018 -26.8972 6.6101 -8.5286 28.2214 -7.0978 19.8193 -10.2388</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2732.7729 -1852.0261 -837.8860 90.9321 53.5041 143.5219 -10.8505 10.7373 -25.8587 -756.3040 -577.9003 -470.3453 9.5803 -24.1446 37.6964</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">-1578.6799929</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.783E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.126E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0617446,-8.230294,4.1685494,2.4425284,3.8395164,-0.6560467</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9Cl1N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4983877 -0.4318774 -0.1377799</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.94478672"
                        y3="2.50212379"
                        z3="0.68641371">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000084132 -0.000066940 -0.000073964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000060364 0.000089245 -0.000006212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015856 0.000206076 -0.000104095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000174838 -0.000052691 0.000072140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000023792 0.000018870 0.000084716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000097974 -0.000183245 -0.000048062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000114257 0.000064911 -0.000001188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000146659 0.000193165 0.000145123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007441 -0.000364555 0.000244936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000099656 -0.000099133 -0.000158472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000079728 -0.000132317 -0.000228743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000330170 0.000169556 -0.000145809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000134836 0.000184139 -0.000050354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010592 0.000010549 0.000119998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000182410 0.000077490 0.000064685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000095387 -0.000128279 0.000101229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000202148 -0.000039615 -0.000135123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002002 0.000019271 0.000068750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000048399 0.000037032 0.000017415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000050636 0.000022001 0.000014204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000041939 -0.000022495 0.000040191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000023291 -0.000010587 0.000079786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006649 0.000023131 -0.000008756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000010959 0.000011547 -0.000026291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000041084 -0.000005881 -0.000044817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000071800 -0.000021243 -0.000021290</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.49776809"
                        y3="-0.10264378"
                        z3="1.61185583"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.17705112"
                        y3="2.69233123"
                        z3="-0.94472597"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.02051805"
                        y3="-0.60728177"
                        z3="0.88471413"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.2997104"
                        y3="-2.62913364"
                        z3="-0.97026765"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.91699943"
                        y3="-0.7850634"
                        z3="-0.27713296"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.78009566"
                        y3="1.26999968"
                        z3="0.0927655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.07349611"
                        y3="0.18207475"
                        z3="-0.88372939"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.60145396"
                        y3="1.57813269"
                        z3="-0.59845013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.41399976"
                        y3="0.11880446"
                        z3="-0.18663902"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.18416686"
                        y3="0.03132999"
                        z3="-2.41929123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.02789971"
                        y3="-0.12711658"
                        z3="0.30969263"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.70389786"
                        y3="-2.20132442"
                        z3="-0.34660954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.67782139"
                        y3="0.31246874"
                        z3="-0.71929781"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73481963"
                        y3="0.27514028"
                        z3="0.26155425"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.70361312"
                        y3="-3.09982018"
                        z3="0.34817156"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.28153391"
                        y3="0.06472128"
                        z3="1.55247564"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.70160686"
                        y3="-0.90685071"
                        z3="-2.66691576"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.82256399"
                        y3="0.0197269"
                        z3="-2.87180551"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.73491828"
                        y3="0.89403228"
                        z3="-2.82908708"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85860769"
                        y3="0.47077147"
                        z3="-1.78436657"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.7917465"
                        y3="0.39579895"
                        z3="0.0133719"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.37433066"
                        y3="-4.13940984"
                        z3="0.20423495"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.72145215"
                        y3="-2.96396047"
                        z3="-0.05496835"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76824801"
                        y3="-2.8689281"
                        z3="1.42553766"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.84841399"
                        y3="-0.02152361"
                        z3="2.47770121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.6365999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9ClN2O3S/c1-6(14)12-9(16)13(11)8(15)10(12,2)7-4-3-5-17-7/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,14,17,13,10,9,12,8,1,6,7,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:26ClSO1O1O1NNCC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s6;s3s7s8;s2s8;s8;s4s6s7;s5s6;s10;s14;s13;s2s15;s11;s11;s11;s14;s15;s16;s16;s16;s17;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000299307</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9ClN2O3S)]</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="Cl"
                        id="a1"
                        x3="-2.94479"
                        y3="2.50212"
                        z3="0.68641"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.49777"
                        y3="-0.10264"
                        z3="1.61186"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.17705"
                        y3="2.69233"
                        z3="-0.94473"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.02052"
                        y3="-0.60728"
                        z3="0.88471"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.29971"
                        y3="-2.62913"
                        z3="-0.97027"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.9170"
                        y3="-0.78506"
                        z3="-0.27713"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.7801"
                        y3="1.2700"
                        z3="0.09277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0735"
                        y3="0.18208"
                        z3="-0.88373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.60145"
                        y3="1.57813"
                        z3="-0.59845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4140"
                        y3="0.1188"
                        z3="-0.18664"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.18417"
                        y3="0.03133"
                        z3="-2.41929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0279"
                        y3="-0.12712"
                        z3="0.30969"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.7039"
                        y3="-2.20132"
                        z3="-0.34661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.67782"
                        y3="0.31247"
                        z3="-0.7193"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73482"
                        y3="0.27514"
                        z3="0.26155"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.70361"
                        y3="-3.09982"
                        z3="0.34817"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.28153"
                        y3="0.06472"
                        z3="1.55248"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.70161"
                        y3="-0.90685"
                        z3="-2.66692"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.82256"
                        y3="0.01973"
                        z3="-2.87181"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.73492"
                        y3="0.89403"
                        z3="-2.82909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.85861"
                        y3="0.47077"
                        z3="-1.78437"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.79175"
                        y3="0.3958"
                        z3="0.01337"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.37433"
                        y3="-4.13941"
                        z3="0.20424"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.72145"
                        y3="-2.96396"
                        z3="-0.05497"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.76825"
                        y3="-2.86893"
                        z3="1.42554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.84841"
                        y3="-0.02152"
                        z3="2.4777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <formula concise="C10H9ClN2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.6365999999999</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/C10H9ClN2O3S/c1-6(14)12-9(16)13(11)8(15)10(12,2)7-4-3-5-17-7/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,14,17,13,10,9,12,8,1,6,7,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:26ClSO1O1O1NNCC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s6;s3s7s8;s2s8;s8;s4s6s7;s5s6;s10;s14;s13;s2s15;s11;s11;s11;s14;s15;s16;s16;s16;s17;/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-16179.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=000299307-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">000299307</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000380 0.000132 0.046190 0.011955</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.758851e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1496.2580574752</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="Cl"
                                 id="a1"
                                 x3="-2.944787"
                                 y3="2.502124"
                                 z3="0.686414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.497768"
                                 y3="-0.102644"
                                 z3="1.611856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.177051"
                                 y3="2.692331"
                                 z3="-0.944726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.020518"
                                 y3="-0.607282"
                                 z3="0.884714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.29971"
                                 y3="-2.629134"
                                 z3="-0.970268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.916999"
                                 y3="-0.785063"
                                 z3="-0.277133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.780096"
                                 y3="1.2700"
                                 z3="0.092766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.073496"
                                 y3="0.182075"
                                 z3="-0.883729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.601454"
                                 y3="1.578133"
                                 z3="-0.59845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4140"
                                 y3="0.118804"
                                 z3="-0.186639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.184167"
                                 y3="0.03133"
                                 z3="-2.419291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0279"
                                 y3="-0.127117"
                                 z3="0.309693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.703898"
                                 y3="-2.201324"
                                 z3="-0.34661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.677821"
                                 y3="0.312469"
                                 z3="-0.719298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.73482"
                                 y3="0.27514"
                                 z3="0.261554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.703613"
                                 y3="-3.09982"
                                 z3="0.348172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.281534"
                                 y3="0.064721"
                                 z3="1.552476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.701607"
                                 y3="-0.906851"
                                 z3="-2.666916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.822564"
                                 y3="0.019727"
                                 z3="-2.871806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.734918"
                                 y3="0.894032"
                                 z3="-2.829087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.858608"
                                 y3="0.470771"
                                 z3="-1.784367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.791747"
                                 y3="0.395799"
                                 z3="0.013372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.374331"
                                 y3="-4.13941"
                                 z3="0.204235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.721452"
                                 y3="-2.96396"
                                 z3="-0.054968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.768248"
                                 y3="-2.868928"
                                 z3="1.425538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.848414"
                                 y3="-0.021524"
                                 z3="2.477701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H9ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.6365999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9ClN2O3S/c1-6(14)12-9(16)13(11)8(15)10(12,2)7-4-3-5-17-7/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,14,17,13,10,9,12,8,1,6,7,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:26ClSO1O1O1NNCC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s6;s3s7s8;s2s8;s8;s4s6s7;s5s6;s10;s14;s13;s2s15;s11;s11;s11;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.232356 0.000000 3.218254 4.141620 0.000000 3.116643 4.604162 4.724363 0.000000 6.292946 3.806029 5.342840 4.307291 0.000000 3.980697 3.140872 3.617385 2.409624 2.315473 0.000000 1.796400 3.864735 2.381002 2.385375 4.545204 2.259435 0.000000 4.118010 2.887483 2.523466 3.650123 2.821623 1.511422 2.360705 0.000000 2.827692 3.480976 1.241556 3.581576 4.318731 2.405724 1.400686 1.576680 0.000000 5.043953 1.814012 3.119163 4.619518 3.067064 2.501744 3.406695 1.512246 2.522159 0.000000 5.053769 4.241891 3.063617 4.646965 3.031680 2.543208 3.420974 1.546907 2.515007 2.550466 0.000000 2.809895 3.758532 3.598402 1.243583 3.649131 1.418224 1.435409 2.436333 2.401531 3.486187 3.516490 0.000000 5.311416 3.617648 4.958142 3.069830 1.256662 1.433888 3.660785 2.563870 3.789223 3.145485 3.173233 2.546772 0.000000 6.195509 2.645586 3.723554 5.990815 3.790966 3.784550 4.631343 2.612767 3.517123 1.385090 3.031060 4.836928 4.230139 0.000000 7.053872 2.640159 4.754015 6.841169 4.663923 4.801420 5.606473 3.837399 4.608760 2.368865 4.455728 5.776943 5.119078 1.442467 0.000000 5.747756 4.563858 6.127886 2.869645 2.443999 2.523463 4.377946 3.930208 4.898376 4.512768 4.585484 2.990586 1.513092 5.655101 6.401126 0.000000 6.742260 1.792584 5.010206 6.372861 4.744720 4.658034 5.404031 4.029935 4.689829 2.552475 5.036837 5.456318 4.962374 2.363642 1.384277 6.026306 0.000000 6.013495 4.425891 4.085595 5.153449 2.450795 2.888906 4.302717 2.181751 3.485924 2.776913 1.099657 4.113198 3.005815 3.030739 4.378746 4.436773 5.040163 0.000000 4.829809 5.049964 3.357549 4.397225 3.448450 2.718259 3.356894 2.186717 2.765080 3.496020 1.103817 3.405339 3.365080 4.119670 5.536509 4.569035 6.034892 1.795445 0.000000 5.337128 4.614897 2.759780 5.490862 4.007158 3.472846 3.873483 2.174576 2.688796 2.836311 1.102504 4.304399 4.220677 2.926482 4.351379 5.656170 5.135280 1.808477 1.786613 0.000000 6.626503 3.703380 3.854290 6.546015 4.101235 4.254889 5.067541 2.941317 3.821607 2.182546 2.783679 5.349815 4.679603 1.091840 2.234236 6.173387 3.387959 2.707284 3.864840 2.404298 0.000000 8.046338 3.695118 5.557064 7.924449 5.504195 5.836832 6.630207 4.807532 5.555075 3.394982 5.223072 6.846082 6.089068 2.238846 1.092359 7.383843 2.181558 5.060641 6.323462 4.978521 2.640930 0.000000 6.841696 5.150323 7.030382 3.955871 2.542205 3.419431 5.425752 4.685627 5.825113 5.104896 5.167870 4.066543 2.123461 6.090326 6.752404 1.099951 6.416350 4.796088 5.202393 6.243838 6.567045 7.656701 0.000000 5.520652 5.363511 6.265722 2.554677 3.174477 2.837781 4.339861 4.289069 5.041862 5.159722 4.796291 2.943072 2.176509 6.350470 7.230173 1.103166 6.913221 4.771929 4.521365 5.875911 6.776818 8.230481 1.806545 0.000000 5.547860 4.284145 6.251213 2.641158 3.173931 2.822447 4.348235 4.246570 5.023374 4.653210 5.196742 2.971541 2.172336 5.872745 6.443895 1.103724 5.841465 5.167021 5.263631 6.207056 6.547127 7.462318 1.805790 1.763385 0.000000 7.464924 2.506353 5.939898 7.075517 5.592980 5.557091 6.247886 5.058722 5.641182 3.611755 6.116374 6.264381 5.783754 3.420912 2.238799 6.695954 1.088500 6.095349 7.101898 6.220458 4.403100 2.671508 7.028705 7.631218 6.384485 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9ClN2O3S</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="Cl"
                                 id="a1"
                                 x3="-3.287158"
                                 y3="-1.665818"
                                 z3="-0.559765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.659402"
                                 y3="-0.289233"
                                 z3="-1.566798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.646638"
                                 y3="-2.466905"
                                 z3="1.096458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.588578"
                                 y3="1.353281"
                                 z3="-0.892172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.137803"
                                 y3="2.565152"
                                 z3="0.896183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.501965"
                                 y3="1.052989"
                                 z3="0.274943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.850284"
                                 y3="-0.737202"
                                 z3="-0.011933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.219656"
                                 y3="-0.102707"
                                 z3="0.929178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.782281"
                                 y3="-1.298283"
                                 z3="0.699741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.530856"
                                 y3="-0.404771"
                                 z3="0.238961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.370832"
                                 y3="0.082206"
                                 z3="2.457535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.744008"
                                 y3="0.666917"
                                 z3="-0.290421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.056724"
                                 y3="2.37352"
                                 z3="0.284836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.709141"
                                 y3="-0.883121"
                                 z3="0.787871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.738083"
                                 y3="-1.152141"
                                 z3="-0.186613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.691261"
                                 y3="3.461264"
                                 z3="-0.45461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.345842"
                                 y3="-0.891835"
                                 z3="-1.488385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.106247"
                                 y3="0.872214"
                                 z3="2.668006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.5995"
                                 y3="0.363191"
                                 z3="2.902413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.691631"
                                 y3="-0.871693"
                                 z3="2.907733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.84943"
                                 y3="-1.035073"
                                 z3="1.859946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.732904"
                                 y3="-1.520764"
                                 z3="0.07357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.113335"
                                 y3="4.391661"
                                 z3="-0.353346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.70921"
                                 y3="3.600173"
                                 z3="-0.052791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.815821"
                                 y3="3.207211"
                                 z3="-1.521451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.91244"
                                 y3="-0.989327"
                                 z3="-2.412666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H9ClN2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.6365999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9ClN2O3S/c1-6(14)12-9(16)13(11)8(15)10(12,2)7-4-3-5-17-7/h3-5H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,14,17,13,10,9,12,8,1,6,7,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:26ClSO1O1O1NNCC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s6;s3s7s8;s2s8;s8;s4s6s7;s5s6;s10;s14;s13;s2s15;s11;s11;s11;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5182463 0.3428233 0.2730906</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 41423 LenC2= 7446 LenP2D= 24168.</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= 204 RedAO= T EigKep= 1.31D-03 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26.</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">-1578.07734263555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1576.62735514006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.449987495484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1577.77857340726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.151218267195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.08491501853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.306341611269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.63983053808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.554915519550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.64784982408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008019286000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67533251671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027482692629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67891390992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003581393211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67986448846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000950578536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67993625513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071766677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67994842093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012165794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995161787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003196945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995173943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995183958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995203607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995208992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995209212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995209250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995209259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1578.67995209255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-1578.67995209</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">1.573089249229e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.713907653982e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.065880395185e+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=223078195.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146230 IEndB=      146230 NGot=   939524096 MDV=   720753362</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753362 LenY=   720711305</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=  20910 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523628 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=222939920.</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= 20910 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.16D-14 1.23D-09 XBig12= 4.81D+02 9.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.16D-14 1.23D-09 XBig12= 1.53D+02 2.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.16D-14 1.23D-09 XBig12= 8.21D-01 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.16D-14 1.23D-09 XBig12= 1.16D-03 7.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 1.16D-14 1.23D-09 XBig12= 7.29D-07 5.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.16D-14 1.23D-09 XBig12= 4.34D-11 6.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.16D-14 1.23D-09 XBig12= 6.92D-15 1.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 81 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 158.02 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">199.636 -2.866 143.553 15.132 -7.384 130.884</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">405.546 -10.599 264.599 70.623 -28.557 278.043</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">PT1709.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T04:17:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-100.76148 -88.13288 -18.79204 -18.79090 -18.77560 -14.11954 -14.08795 -10.08218 -10.05299 -10.04264 -10.01689 -9.95859 -9.94484 -9.92688 -9.92585 -9.91793 -9.91440 -9.23775 -7.73450 -7.06806 -7.04787 -7.04775 -5.75646 -5.75158 -5.74607 -1.03115 -1.00132 -0.98890 -0.93810 -0.88742 -0.82268 -0.78118 -0.75493 -0.69442 -0.68842 -0.66824 -0.64329 -0.62242 -0.58778 -0.53682 -0.51953 -0.51506 -0.48660 -0.47501 -0.45672 -0.44623 -0.42398 -0.42251 -0.41671 -0.40251 -0.39820 -0.39176 -0.38281 -0.37309 -0.37038 -0.36054 -0.35785 -0.35302 -0.34711 -0.33697 -0.32738 -0.32117 -0.30786 -0.27894 -0.27200 -0.25832 -0.25212 -0.24276 -0.24109 -0.21988</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.13018 -0.09819 -0.07060 -0.06485 -0.01791 -0.01483 0.00964 0.02448 0.06743 0.07448 0.08567 0.09044 0.10552 0.11505 0.11702 0.12496 0.13337 0.13891 0.14904 0.15437 0.16485 0.16913 0.17400 0.19320 0.19765 0.21408 0.21948 0.22860 0.23962 0.24694 0.25400 0.26259 0.26996 0.27313 0.28633 0.28840 0.30457 0.30620 0.31201 0.32068 0.33317 0.34052 0.34741 0.35721 0.36468 0.37873 0.38136 0.39575 0.40250 0.42972 0.43135 0.44627 0.45219 0.46809 0.47823 0.48100 0.49264 0.50493 0.51928 0.52655 0.53428 0.56396 0.56588 0.58035 0.59506 0.60964 0.61440 0.62518 0.64410 0.65309 0.67905 0.71935 0.72600 0.73159 0.74733 0.76275 0.77193 0.78609 0.80524 0.81386 0.82248 0.84823 0.86559 0.87555 0.88221 0.89344 0.90202 0.91532 0.95272 0.98293 1.00696 1.05024 1.06299 1.07581 1.08416 1.10732 1.11489 1.13806 1.15566 1.16932 1.19979 1.25923 1.31297 1.37656 1.44067 1.47161 1.63652 1.67976 1.69235 5.09854 5.11295 5.24534 5.81720 5.86014 5.87101 7.44296 8.58499 22.29349 22.36210 22.38948 22.43896 22.50160 22.58601 22.59391 22.61072 22.65472 22.72235 31.40967 31.48762 41.50224 41.52034 41.53178 191.70751 217.45108</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl S O O O N N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.226908 0.255720 -0.156080 -0.189248 -0.222219 -0.284760 -0.515257 0.123512 0.218678 -0.020698 -0.718362 0.336307 0.278107 -0.269402 -0.133337 -0.744482 -0.496721 0.280211 0.232049 0.249499 0.257022 0.248175 0.254488 0.261751 0.260551 0.267589</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl S O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.226908 0.255720 -0.156080 -0.189248 -0.222219 -0.284760 -0.515257 0.123512 0.218678 -0.020698 0.043397 0.336307 0.278107 -0.012379 0.114838 0.032308 -0.229131</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.90753016e-01 3.00166403e-01 1.22443339e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99636080e+02 -2.86597181e+00 1.43553313e+02 1.51320187e+01 -7.38372776e+00 1.30884416e+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">-8.8048 -7.2612 0.0014 0.0016 0.0021 7.8402 31.6360 40.3253 64.2156</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">31.6090 40.2953 64.2114 76.3602 86.2518 122.6330 150.1057 155.9982 187.3619 210.5214 216.3678 243.5757 268.6699 278.7975 295.7394 316.9507 333.8980 340.7740 382.3271 466.0507 473.4551 543.4393 563.3130 568.3280 588.9618 602.7316 675.1010 684.2220 699.1204 703.0735 706.6715 738.3980 781.5474 822.6139 837.2307 871.4843 912.1500 936.1443 1000.4685 1038.3105 1039.5285 1060.8672 1084.8940 1093.4459 1108.2036 1141.1949 1165.0877 1196.0967 1226.0591 1240.7789 1274.1139 1336.3808 1380.2887 1390.3359 1432.7434 1449.7968 1470.3122 1476.3808 1482.2014 1553.1878 1627.5018 1677.4562 1716.8770 3007.8987 3009.2151 3095.8419 3104.3618 3137.8505 3137.9858 3177.1296 3194.5002 3239.6511</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">6.8463 9.7421 4.4400 7.2540 8.2956 10.2775 1.8134 1.9880 7.5976 7.2633 4.8044 2.6593 2.5724 1.6754 6.7080 6.4294 5.3025 7.6663 5.4854 5.3537 5.9886 4.7889 4.5354 4.0911 4.4427 7.6792 6.1197 7.3805 8.4324 1.2653 4.8730 5.0283 5.2024 4.7469 1.3999 4.0834 1.3998 2.6510 2.5998 1.7473 1.8321 1.7386 3.3518 1.1462 5.4275 4.6976 6.3348 3.2675 4.2947 1.8054 6.3186 2.3370 1.1828 1.2181 1.0789 1.0457 1.5270 1.7804 1.2184 5.8978 8.5781 12.3944 12.5311 1.0354 1.0366 1.0962 1.0998 1.1018 1.1020 1.0898 1.0978 1.1006</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0040 0.0093 0.0108 0.0249 0.0364 0.0911 0.0241 0.0285 0.1571 0.1897 0.1325 0.0930 0.1094 0.0767 0.3457 0.3805 0.3483 0.5245 0.4724 0.6851 0.7909 0.8333 0.8479 0.7786 0.9080 1.6437 1.6433 2.0358 2.4283 0.3685 1.4338 1.6153 1.8723 1.8926 0.5781 1.8272 0.6862 1.3688 1.5332 1.1099 1.1664 1.1528 2.3244 0.8075 3.9272 3.6045 5.0664 2.7542 3.8037 1.6376 6.0435 2.4591 1.3277 1.3873 1.3049 1.2950 1.9450 2.2865 1.5770 8.3828 13.3870 20.5485 21.7630 5.5194 5.5305 6.1900 6.2449 6.3916 6.3934 6.4813 6.6007 6.8056</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.5350 0.1396 2.2144 1.7113 2.1022 6.8510 1.2659 0.6130 0.5023 4.6830 0.7176 1.6433 0.4973 0.8359 1.1377 1.9626 5.9280 4.4695 0.3691 6.1708 5.1091 17.7242 45.0088 0.6983 4.8136 13.3993 18.4557 4.3224 11.6973 92.2431 26.3045 2.3514 28.5121 14.2961 6.0930 20.4785 0.1745 31.9722 4.8409 10.3278 9.7699 17.6888 17.8276 0.5049 104.3433 58.1414 6.4602 9.0533 10.0240 73.3353 548.3917 6.1387 32.2182 55.9686 25.2534 19.0125 12.0254 2.3813 8.4943 4.8900 106.7425 655.3548 43.9140 8.7738 0.4343 2.8787 13.2804 1.8146 10.5209 5.4724 1.8348 0.4660</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.02 -0.05 0.03 0.08 0.30 0.03 0.00 0.03 0.11 0.02 -0.05 -0.06 -0.02 0.02 -0.04 0.00 -0.01 -0.02 0.01 -0.02 0.02 0.00 0.02 0.01 0.00 0.01 0.05 -0.01 -0.02 0.00 0.02 0.06 0.00 0.01 -0.03 -0.03 -0.01 0.00 -0.04 -0.11 -0.31 -0.04 -0.11 -0.29 -0.04 -0.03 -0.02 -0.05 -0.02 0.02 -0.01 0.05 0.04 -0.03 0.04 0.09 0.01 0.01 0.06 0.03 -0.18 -0.54 -0.06 -0.18 -0.49 -0.07 -0.05 -0.01 -0.05 -0.04 -0.04 -0.07 -0.01 -0.03 -0.05 0.01 0.11 -0.01 -0.20 0.06 0.19 0.18 0.09 0.01 0.03 -0.09 -0.24 -0.12 0.03 0.15 0.03 -0.08 -0.10 0.00 -0.06 -0.08 -0.09 -0.01 0.02 -0.02 -0.07 -0.09 -0.01 -0.06 -0.13 0.03 -0.02 -0.01 -0.10 -0.09 -0.07 -0.07 -0.01 0.04 0.03 -0.07 -0.11 0.00 0.00 0.06 0.10 0.10 0.13 0.08 -0.07 -0.16 0.20 0.16 0.12 -0.14 -0.07 -0.03 -0.13 -0.14 -0.12 -0.08 -0.09 -0.07 -0.08 -0.06 0.06 0.09 0.12 0.20 0.15 -0.10 -0.25 0.11 0.03 -0.12 0.01 -0.14 -0.13 0.29 0.24 0.16 0.00 0.00 -0.03 -0.10 0.07 0.03 -0.08 -0.02 0.09 0.06 -0.01 -0.04 0.02 -0.06 0.08 0.00 -0.03 0.06 -0.01 -0.02 0.01 -0.02 -0.04 0.06 -0.04 -0.03 0.06 -0.03 -0.02 0.03 0.00 -0.06 0.06 0.02 -0.02 0.01 0.07 -0.06 -0.01 0.01 0.03 -0.03 0.00 0.15 -0.07 0.23 -0.10 -0.23 -0.05 0.18 -0.05 0.01 -0.07 0.06 0.01 -0.06 0.08 0.00 -0.07 0.04 0.06 0.01 -0.04 0.04 0.21 -0.12 0.28 -0.13 -0.29 0.19 0.02 -0.36 0.33 -0.24 -0.21 -0.07 0.26 -0.07 0.11 -0.04 -0.12 -0.03 -0.01 0.03 0.14 -0.01 -0.16 -0.19 0.08 0.35 -0.03 0.07 0.00 -0.03 0.05 0.06 0.01 0.02 0.03 0.00 0.05 0.03 0.06 0.02 -0.04 0.00 0.06 0.04 -0.03 0.02 0.03 -0.08 0.05 0.16 0.00 0.04 -0.05 -0.03 -0.01 0.03 -0.07 -0.13 0.02 0.09 -0.04 -0.25 -0.08 -0.15 0.02 -0.05 0.04 0.05 -0.04 -0.01 0.03 0.00 0.03 0.02 -0.03 -0.01 0.03 -0.10 -0.20 0.01 0.20 -0.08 -0.46 0.13 0.16 -0.24 0.02 -0.25 -0.19 -0.10 -0.22 0.01 -0.04 0.03 0.14 0.02 -0.04 -0.04 0.10 -0.01 -0.12 0.07 -0.03 -0.14 -0.29 0.18 0.42 0.02 0.02 -0.04 0.04 0.01 -0.03 0.03 0.02 -0.03 0.06 0.01 -0.07 0.04 0.05 -0.03 0.00 -0.04 -0.02 0.05 0.00 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                        x3="-3.020518"
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                        z3="0.884714"/>
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                        id="a5"
                        x3="0.29971"
                        y3="-2.629134"
                        z3="-0.970268"/>
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                        y3="-0.785063"
                        z3="-0.277133"/>
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                        x3="-1.780096"
                        y3="1.2700"
                        z3="0.092766"/>
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                        y3="0.182075"
                        z3="-0.883729"/>
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                        y3="1.578133"
                        z3="-0.59845"/>
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                        x3="1.4140"
                        y3="0.118804"
                        z3="-0.186639"/>
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                        id="a11"
                        x3="0.184167"
                        y3="0.03133"
                        z3="-2.419291"/>
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                        id="a12"
                        x3="-2.0279"
                        y3="-0.127117"
                        z3="0.309693"/>
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                        id="a13"
                        x3="-0.703898"
                        y3="-2.201324"
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                        id="a14"
                        x3="2.677821"
                        y3="0.312469"
                        z3="-0.719298"/>
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                        id="a15"
                        x3="3.73482"
                        y3="0.27514"
                        z3="0.261554"/>
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                        id="a16"
                        x3="-1.703613"
                        y3="-3.09982"
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                        id="a17"
                        x3="3.281534"
                        y3="0.064721"
                        z3="1.552476"/>
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                        x3="0.701607"
                        y3="-0.906851"
                        z3="-2.666916"/>
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                        id="a19"
                        x3="-0.822564"
                        y3="0.019727"
                        z3="-2.871806"/>
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                        id="a20"
                        x3="0.734918"
                        y3="0.894032"
                        z3="-2.829087"/>
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                        id="a21"
                        x3="2.858608"
                        y3="0.470771"
                        z3="-1.784367"/>
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                        id="a22"
                        x3="4.791747"
                        y3="0.395799"
                        z3="0.013372"/>
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                        id="a23"
                        x3="-1.374331"
                        y3="-4.13941"
                        z3="0.204235"/>
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                        id="a24"
                        x3="-2.721452"
                        y3="-2.96396"
                        z3="-0.054968"/>
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                        id="a25"
                        x3="-1.768248"
                        y3="-2.868928"
                        z3="1.425538"/>
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                        id="a26"
                        x3="3.848414"
                        y3="-0.021524"
                        z3="2.477701"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.6365999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9ClN2O3S/c1-6(14)12-9(16)13(11)8(15)10(12,2)7-4-3-5-17-7/h3-5H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,15,14,17,13,10,9,12,8,1,6,7,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1,15.1,16.1/rA:26ClSO1O1O1NNCC3C3CC3C3C3C3CC3HHHHHHHHH/rB:;;;;;s1;s6;s3s7s8;s2s8;s8;s4s6s7;s5s6;s10;s14;s13;s2s15;s11;s11;s11;s14;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
