<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.9534"
                        y3="1.7440"
                        z3="0.1093"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.9391"
                        y3="-1.7588"
                        z3="0.0173"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.0960"
                        y3="2.3142"
                        z3="-0.1304"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.1145"
                        y3="-2.2892"
                        z3="-0.2711"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.5201"
                        y3="0.0154"
                        z3="-0.2523"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6454"
                        y3="0.6671"
                        z3="-0.0403"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6394"
                        y3="-0.6650"
                        z3="-0.0681"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.7480"
                        y3="1.1452"
                        z3="-0.1443"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7562"
                        y3="-1.1248"
                        z3="-0.2111"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.9646"
                        y3="0.0177"
                        z3="-0.3769"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3550"
                        y3="0.6295"
                        z3="-0.2166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2744"
                        y3="-0.6619"
                        z3="0.5887"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6072"
                        y3="-0.0334"
                        z3="0.9958"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.2742"
                        y3="-0.8529"
                        z3="-0.9645"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.2760"
                        y3="0.9285"
                        z3="-0.8987"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.4177"
                        y3="0.4272"
                        z3="-1.2919"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.2660"
                        y3="1.1704"
                        z3="0.0606"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.1473"
                        y3="-0.4591"
                        z3="1.6583"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.2132"
                        y3="-1.2146"
                        z3="0.4774"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.3122"
                        y3="0.8293"
                        z3="1.6026"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3115"
                        y3="-0.9381"
                        z3="1.5377"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6978"
                        y3="-0.0306"
                        z3="0.9060"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 N 1 O 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.22109999999992</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/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,6,7,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:22SSO1O1NC3C3C3C3CCCCHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s5;s1;s2s11;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/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-7685.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=000036824.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 32 16 16 14 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="22">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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="22">0 0 0 0 2 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="22">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 5 5 5 6 6 7 10 10 10 11 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 11 7 12 8 9 8 9 10 7 8 9 13 14 15 12 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7009 1.8201 1.7009 1.8201 1.2198 1.2198 1.3727 1.3731 1.4499 1.3324 1.4768 1.4763 1.5165 1.095 1.0949 1.524 1.096 1.0951 1.0961 1.0951 1.0952 1.0953 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 7 8 8 9 1 1 7 2 2 6 3 3 5 4 4 5 5 5 5 13 13 14 1 1 1 12 12 16 2 2 2 11 11 18 10 10 10 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">11 12 9 10 10 7 8 8 6 9 9 5 6 6 5 7 7 13 14 15 14 15 15 12 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">100.88 100.8833 111.6036 124.4614 123.9304 129.6652 121.7899 108.5388 129.6765 121.7984 108.5211 128.9927 125.3553 105.6519 128.8894 125.4337 105.6763 110.1404 109.0591 109.004 109.8236 109.8094 108.9792 112.5517 109.4365 107.0273 111.4107 109.1935 106.9733 112.5557 109.4388 107.0296 111.4072 109.1853 106.9766 111.151 111.1789 110.3611 107.6865 108.1736 108.167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">11 11 6 6 6 12 12 7 7 7 9 9 10 10 8 8 10 10 8 8 8 9 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 5 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 6 11 11 11 7 7 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">7 8 12 16 17 6 9 11 18 19 3 6 3 6 4 7 4 7 13 14 15 13 14 15 2 9 2 9 3 5 3 5 4 5 4 5 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-14.1746 166.8321 48.3202 -76.1308 168.2856 -14.1374 166.6726 48.2859 -76.1651 168.245 179.1713 -0.7104 -0.0691 -179.9508 -179.4758 0.2489 -0.2307 179.494 90.0016 -149.41 -30.5346 -89.1472 31.4412 150.3166 0.8294 -179.8966 179.9269 -0.7991 0.2362 -179.8766 -178.9465 0.9408 -0.5484 179.7146 -179.8909 0.3721 -59.9122 60.0384 -179.9319 179.9602 -60.0893 59.9404 60.1383 -179.9112 -59.8815 -70.3486 53.0118 170.9468 53.0086 176.369 -65.696 170.9468 -65.6928 52.2422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 26863 LenC2= 4983 LenP2D= 16373.</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= 164 RedAO= T EigKep= 8.53D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 6 out of a maximum of 128</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="60">0.00547 0.00817 0.00937 0.01025 0.01385 0.01577 0.01710 0.01981 0.02017 0.02151 0.04246 0.04375 0.04425 0.04836 0.05512 0.05553 0.05652 0.05803 0.06221 0.09644 0.10371 0.10599 0.11658 0.12852 0.12857 0.15999 0.16002 0.16047 0.18247 0.18362 0.20935 0.22125 0.24209 0.24607 0.24984 0.24986 0.24997 0.25000 0.25031 0.29033 0.29301 0.31053 0.33205 0.34127 0.34152 0.34215 0.34227 0.34234 0.34240 0.34254 0.34324 0.34426 0.35308 0.36430 0.38464 0.44857 0.49077 0.55800 0.90559 0.95487</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.36079212D-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">0.00151883 0.00000161 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000135 0.00000069 0.00000069</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">3.38926 3.59114 3.38960 3.59152 2.37269 2.37271 2.68402 2.68410 2.78347 2.59193 2.84365 2.84360 2.91385 2.08645 2.08653 2.90182 2.08051 2.08507 2.08039 2.08495 2.08552 2.08547 2.08803 1.71198 1.71322 1.93004 2.17619 2.17658 2.28067 2.10541 1.89667 2.28129 2.10487 1.89677 2.19214 2.24030 1.85067 2.19226 2.24031 1.85062 1.96381 1.87053 1.87042 1.92946 1.92914 1.89784 1.99226 1.88559 1.80634 1.94607 1.92109 1.90624 1.99159 1.88602 1.80622 1.94609 1.92084 1.90686 1.93507 1.93532 1.91717 1.89965 1.88753 1.88781 -0.19239 2.91359 0.83936 -1.33602 2.92725 -0.18646 2.92794 0.83299 -1.34228 2.92015 -3.13365 -0.00400 0.03620 -3.11733 -3.13904 0.00113 -0.02572 3.11446 1.55748 -2.60120 -0.56656 -1.55193 0.57258 2.60721 -0.06200 3.10430 3.11193 -0.00495 0.02172 -3.10749 3.13481 0.00559 0.02280 -3.11732 -3.14055 0.00251 -1.05554 1.05677 -3.14072 3.13697 -1.03391 1.05178 1.03478 -3.13610 -1.05041 -1.26932 0.87356 2.99256 0.87347 3.01634 -1.14784 2.99183 -1.14848 0.97052</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">-0.00021 0.00014 -0.00023 0.00013 -0.00012 -0.00010 0.00000 -0.00004 -0.00003 0.00013 0.00013 0.00015 0.00003 0.00002 0.00002 -0.00009 0.00004 0.00003 0.00004 0.00002 0.00005 0.00005 0.00002 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00005 -0.00006 -0.00001 -0.00003 0.00002 -0.00006 0.00005 -0.00008 0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00004 0.00004 0.00006 0.00003 -0.00002 0.00001 -0.00004 0.00005 -0.00005 0.00004 -0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">0.00011 -0.00016 0.00012 -0.00015 0.00010 0.00010 0.00006 0.00008 0.00011 0.00012 0.00009 0.00009 0.00002 0.00003 0.00003 0.00016 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 0.00005 0.00001 -0.00008 0.00007 0.00001 0.00008 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00011 0.00011 0.00010 -0.00016 -0.00018 0.00004 0.00010 0.00012 0.00009 -0.00014 -0.00018 0.00003 -0.00003 -0.00003 -0.00004 0.00006 0.00002 0.00002 0.00002 -0.00021 -0.00011 -0.00006 -0.00020 0.00009 -0.00014 -0.00018 -0.00016 -0.00029 -0.00022 0.00046 -0.00055 0.00012 -0.00034 -0.00025 -0.00001 0.00009 0.00030 0.00032 0.00028 -0.00009 -0.00006 -0.00011 -0.00004 0.00016 0.00016 0.00037 0.00037 -0.00033 0.00019 -0.00051 0.00019 0.00009 0.00001 -0.00009 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00015 0.00027 0.00010 0.00026 0.00038 0.00021 0.00008 0.00020 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">-0.00099 0.00074 -0.00109 0.00063 -0.00038 -0.00036 -0.00023 -0.00035 -0.00037 -0.00001 0.00022 0.00027 0.00006 -0.00001 -0.00001 -0.00060 0.00008 0.00002 0.00010 0.00001 0.00014 0.00014 -0.00002 -0.00009 -0.00026 0.00005 -0.00004 -0.00007 0.00017 -0.00010 -0.00009 0.00019 -0.00010 -0.00011 0.00015 -0.00019 0.00006 0.00022 -0.00030 0.00009 -0.00009 0.00006 0.00027 -0.00006 -0.00009 -0.00008 -0.00032 -0.00027 -0.00033 0.00038 0.00090 -0.00045 -0.00031 -0.00027 -0.00024 0.00032 0.00089 -0.00047 0.00001 0.00005 0.00029 -0.00023 -0.00006 -0.00006 -0.00023 -0.00095 0.00004 -0.00003 0.00075 -0.00115 -0.00190 0.00096 0.00096 0.00173 -0.00301 -0.00093 -0.00072 0.00136 -0.00211 0.00229 -0.00441 0.00000 -0.00250 -0.00259 -0.00251 0.00011 0.00002 0.00009 0.00100 0.00169 0.00167 0.00235 0.00178 -0.00038 0.00120 -0.00095 0.00228 -0.00229 0.00168 -0.00289 0.00000 -0.00025 -0.00011 0.00003 -0.00023 -0.00009 0.00022 -0.00003 0.00011 -0.00036 -0.00070 -0.00047 -0.00066 -0.00099 -0.00077 -0.00036 -0.00069 -0.00047</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">-0.00089 0.00058 -0.00097 0.00048 -0.00028 -0.00026 -0.00017 -0.00027 -0.00027 0.00011 0.00031 0.00035 0.00008 0.00001 0.00002 -0.00043 0.00011 0.00005 0.00012 0.00004 0.00015 0.00014 0.00001 -0.00008 -0.00023 0.00005 -0.00004 -0.00007 0.00016 -0.00009 -0.00010 0.00017 -0.00007 -0.00012 0.00009 -0.00014 0.00008 0.00014 -0.00023 0.00009 -0.00001 0.00005 0.00022 -0.00007 -0.00009 -0.00009 -0.00021 -0.00015 -0.00023 0.00022 0.00072 -0.00041 -0.00021 -0.00015 -0.00015 0.00018 0.00071 -0.00044 -0.00001 0.00001 0.00025 -0.00017 -0.00004 -0.00004 -0.00021 -0.00116 -0.00007 -0.00009 0.00055 -0.00106 -0.00203 0.00078 0.00080 0.00144 -0.00323 -0.00047 -0.00127 0.00148 -0.00246 0.00204 -0.00441 0.00009 -0.00220 -0.00227 -0.00224 0.00002 -0.00004 -0.00001 0.00096 0.00185 0.00183 0.00272 0.00215 -0.00071 0.00139 -0.00147 0.00246 -0.00220 0.00169 -0.00298 0.00000 -0.00021 -0.00010 0.00000 -0.00022 -0.00010 0.00022 0.00000 0.00012 -0.00022 -0.00043 -0.00037 -0.00040 -0.00061 -0.00056 -0.00028 -0.00049 -0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">3.38837 3.59172 3.38863 3.59200 2.37241 2.37246 2.68385 2.68383 2.78320 2.59205 2.84396 2.84396 2.91393 2.08646 2.08655 2.90138 2.08062 2.08511 2.08051 2.08498 2.08566 2.08561 2.08804 1.71190 1.71299 1.93009 2.17616 2.17651 2.28083 2.10532 1.89657 2.28146 2.10480 1.89665 2.19223 2.24016 1.85075 2.19240 2.24007 1.85071 1.96380 1.87058 1.87065 1.92938 1.92905 1.89775 1.99205 1.88543 1.80611 1.94629 1.92181 1.90582 1.99138 1.88587 1.80607 1.94628 1.92155 1.90642 1.93506 1.93534 1.91741 1.89948 1.88749 1.88777 -0.19260 2.91243 0.83929 -1.33611 2.92780 -0.18752 2.92591 0.83377 -1.34148 2.92159 -3.13688 -0.00447 0.03493 -3.11585 -3.14150 0.00317 -0.03013 3.11454 1.55527 -2.60347 -0.56880 -1.55191 0.57254 2.60720 -0.06103 3.10615 3.11376 -0.00224 0.02387 -3.10820 3.13620 0.00413 0.02526 -3.11953 -3.13886 -0.00047 -1.05554 1.05656 -3.14082 3.13696 -1.03412 1.05168 1.03499 -3.13609 -1.05029 -1.26953 0.87313 2.99219 0.87306 3.01573 -1.14840 2.99155 -1.14898 0.97008</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">0.000230 0.000052 0.005378 0.001519</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">-1.728404e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 5 5 5 6 6 7 10 10 10 11 11 11 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 11 7 12 8 9 8 9 10 7 8 9 13 14 15 12 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7935 1.9004 1.7937 1.9005 1.2556 1.2556 1.4203 1.4204 1.4729 1.3716 1.5048 1.5048 1.5419 1.1041 1.1041 1.5356 1.101 1.1034 1.1009 1.1033 1.1036 1.1036 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">6 7 8 8 9 1 1 7 2 2 6 3 3 5 4 4 5 5 5 5 13 13 14 1 1 1 12 12 16 2 2 2 11 11 18 10 10 10 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">11 12 9 10 10 7 8 8 6 9 9 5 6 6 5 7 7 13 14 15 14 15 15 12 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">98.0891 98.1605 110.5829 124.6867 124.709 130.6728 120.6311 108.6711 130.7085 120.6001 108.6768 125.6006 128.3598 106.0356 125.6073 128.36 106.0326 112.5181 107.1737 107.1673 110.5497 110.5315 108.738 114.1479 108.0362 103.4958 111.5015 110.0701 109.2192 114.1096 108.0612 103.4888 111.5028 110.0562 109.255 110.8714 110.8858 109.8457 108.8418 108.1476 108.1635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">11 11 6 6 6 12 12 7 7 7 9 9 10 10 8 8 10 10 8 8 8 9 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 5 14 14 14 15 15 15 1 1 1 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">6 6 11 11 11 7 7 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">7 8 12 16 17 6 9 11 18 19 3 6 3 6 4 7 4 7 13 14 15 13 14 15 2 9 2 9 3 5 3 5 4 5 4 5 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-11.0233 166.9367 48.0915 -76.5484 167.7188 -10.6834 167.7587 47.7266 -76.9072 167.3122 -179.5452 -0.2291 2.074 -178.6099 -179.8539 0.0647 -1.4735 178.4451 89.2368 -149.0377 -32.4617 -88.9192 32.8063 149.3823 -3.5521 177.8633 178.3007 -0.2838 1.2445 -178.0463 179.6114 0.3206 1.3062 -178.6095 -179.9404 0.144 -60.478 60.5486 -179.9503 179.7349 -59.2384 60.2627 59.2882 -179.6851 -60.184 -72.7265 50.0512 171.4609 50.0459 172.8236 -65.7667 171.419 -65.8033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.9534"
                                 y3="1.7440"
                                 z3="0.1093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.9391"
                                 y3="-1.7588"
                                 z3="0.0173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.0960"
                                 y3="2.3142"
                                 z3="-0.1304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.1145"
                                 y3="-2.2892"
                                 z3="-0.2711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.5201"
                                 y3="0.0154"
                                 z3="-0.2523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6454"
                                 y3="0.6671"
                                 z3="-0.0403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6394"
                                 y3="-0.6650"
                                 z3="-0.0681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.7480"
                                 y3="1.1452"
                                 z3="-0.1443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7562"
                                 y3="-1.1248"
                                 z3="-0.2111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.9646"
                                 y3="0.0177"
                                 z3="-0.3769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.3550"
                                 y3="0.6295"
                                 z3="-0.2166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2744"
                                 y3="-0.6619"
                                 z3="0.5887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.6072"
                                 y3="-0.0334"
                                 z3="0.9958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.2742"
                                 y3="-0.8529"
                                 z3="-0.9645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.2760"
                                 y3="0.9285"
                                 z3="-0.8987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.4177"
                                 y3="0.4272"
                                 z3="-1.2919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.2660"
                                 y3="1.1704"
                                 z3="0.0606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.1473"
                                 y3="-0.4591"
                                 z3="1.6583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.2132"
                                 y3="-1.2146"
                                 z3="0.4774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.3122"
                                 y3="0.8293"
                                 z3="1.6026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3115"
                                 y3="-0.9381"
                                 z3="1.5377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.6978"
                                 y3="-0.0306"
                                 z3="0.9060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.22109999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,6,7,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:22SSO1O1NC3C3C3C3CCCCHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s5;s1;s2s11;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.504037 0.000000 3.111499 5.081631 0.000000 5.081675 3.112711 4.605587 0.000000 3.896667 3.896990 2.340770 2.340095 0.000000 1.700870 2.749903 2.398652 3.448221 2.271354 0.000000 2.749790 1.700856 3.448351 2.399041 2.271632 1.332404 0.000000 2.778567 3.959777 1.219778 3.456227 1.372680 1.476807 2.281997 0.000000 3.959116 2.778266 3.456689 1.219757 1.373061 2.281351 1.476335 2.270997 0.000000 5.234809 5.230451 2.970916 2.959029 1.449866 3.683357 3.681067 2.497734 2.491952 0.000000 1.820111 2.786298 4.759942 5.338371 4.913756 2.715590 3.012020 4.135914 4.469851 6.351168 0.000000 2.786256 1.820086 5.336166 4.759181 4.914595 3.012229 2.715625 4.470190 4.135177 6.349753 1.524047 0.000000 5.904685 5.890324 3.617413 3.592662 2.432308 4.432698 4.423168 3.296051 3.282676 1.516526 7.097998 6.922222 0.000000 5.935043 5.381736 3.933294 2.684784 2.082796 4.304394 4.019341 3.323675 2.642322 1.095021 6.833971 6.732984 2.150638 0.000000 5.387739 5.937837 2.694967 3.926774 2.082011 4.022755 4.308073 2.647048 3.322383 1.094898 6.672692 6.902860 2.150366 1.782616 0.000000 2.416919 2.945990 5.028254 5.381607 5.062827 3.051180 3.226382 4.380133 4.582387 6.460547 1.095959 2.177919 7.402361 6.821098 6.723952 0.000000 2.383172 3.741196 5.485964 6.405360 5.908543 3.656807 4.066631 5.018248 5.528495 7.334964 1.095141 2.149298 8.019415 7.873956 7.606611 1.761027 0.000000 2.945921 2.416992 5.375522 5.023424 5.065586 3.226929 3.051625 4.582195 4.378941 6.459466 2.177944 1.096050 6.800250 6.947649 7.051416 3.092301 2.541536 0.000000 3.741057 2.383144 6.403863 5.486292 5.908984 4.066695 3.656730 5.528894 5.017672 7.332749 2.149151 1.095085 7.926073 7.633548 7.910414 2.541407 2.421722 1.761093 0.000000 5.549159 6.065277 3.181157 4.250374 2.704572 4.288126 4.543051 3.118746 3.693393 2.167473 6.913824 6.828980 1.095209 3.069404 2.503528 7.336986 7.741010 6.586973 7.878785 0.000000 6.078911 5.527564 4.274161 3.150244 2.705989 4.552341 4.273498 3.706858 3.102050 2.167853 7.069453 6.659652 1.095252 2.503928 3.069446 7.426494 8.002881 6.477660 7.604065 1.768591 0.000000 6.929819 6.915555 4.420993 4.396234 3.382536 5.471020 5.462329 4.252829 4.240448 2.156884 8.157423 8.003449 1.094294 2.490298 2.489645 8.420314 9.083326 7.892728 8.999526 1.773293 1.773254 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1040074 0.5043486 0.3631500</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.02602 -10.02589 -9.95738 -9.95728 -9.94672 -9.94607 -9.94254 -9.88854 -7.72109 -7.72101 -5.74387 -5.74381 -5.73803 -5.73797 -5.73046 -5.73039 -1.01393 -0.99354 -0.91606 -0.83639 -0.76946 -0.75829 -0.70899 -0.64338 -0.63624 -0.60018 -0.58321 -0.52634 -0.51387 -0.46935 -0.45797 -0.44890 -0.43457 -0.41971 -0.40832 -0.39493 -0.38547 -0.38082 -0.36958 -0.36938 -0.35974 -0.34030 -0.33012 -0.31506 -0.31014 -0.30011 -0.25671 -0.25186 -0.24620 -0.22742 -0.19099</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.11739 -0.00801 0.00096 0.01683 0.03433 0.04315 0.06409 0.08898 0.09476 0.09948 0.10823 0.12548 0.13558 0.14087 0.15359 0.15811 0.16144 0.16250 0.18617 0.20060 0.20383 0.21690 0.22666 0.23602 0.24191 0.25325 0.26295 0.26706 0.27066 0.29143 0.30086 0.30249 0.31463 0.32612 0.33934 0.35577 0.35955 0.36592 0.39015 0.40361 0.41977 0.43845 0.44438 0.45179 0.47683 0.49839 0.50062 0.52102 0.53491 0.54083 0.55498 0.57080 0.58661 0.60467 0.62282 0.66592 0.69603 0.71135 0.73156 0.77937 0.78719 0.79896 0.81324 0.85114 0.86432 0.88846 0.89034 0.90141 0.91739 0.97618 0.98008 0.99993 1.01916 1.05085 1.07731 1.09113 1.09360 1.10554 1.11007 1.14590 1.17478 1.19811 1.22458 1.28074 1.45816 1.66464 1.69436 5.10262 5.10453 5.10741 5.16731 5.21540 5.25215 7.42389 7.61495 22.30947 22.48228 22.50867 22.51916 22.58130 22.58846 22.63004 22.76089 31.49789 41.53502 41.54699 191.69045 191.91133</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-88.11653 -88.11646 -18.76988 -18.76978 -14.05272 -10.02602 -10.02589 -9.95738 -9.95728 -9.94672 -9.94607 -9.94254 -9.88854 -7.72109 -7.72101 -5.74387 -5.74381 -5.73803 -5.73797 -5.73046 -5.73039 -1.01393 -0.99354 -0.91606 -0.83639 -0.76946 -0.75829 -0.70899 -0.64338 -0.63624 -0.60018 -0.58321 -0.52634 -0.51387 -0.46935 -0.45797 -0.44890 -0.43457 -0.41971 -0.40832 -0.39493 -0.38547 -0.38082 -0.36958 -0.36938 -0.35974 -0.34030 -0.33012 -0.31506 -0.31014 -0.30011 -0.25671 -0.25186 -0.24620 -0.22742 -0.19099 -0.11739 -0.00801 0.00096 0.01683 0.03433 0.04315 0.06409 0.08898 0.09476 0.09948 0.10823 0.12548 0.13558 0.14087 0.15359 0.15811 0.16144 0.16250 0.18617 0.20060 0.20383 0.21690 0.22666 0.23602 0.24191 0.25325 0.26295 0.26706 0.27066 0.29143 0.30086 0.30249 0.31463 0.32612 0.33934 0.35577 0.35955 0.36592 0.39015 0.40361 0.41977 0.43845 0.44438 0.45179 0.47683 0.49839 0.50062 0.52102 0.53491 0.54083 0.55498 0.57080 0.58661 0.60467 0.62282 0.66592 0.69603 0.71135 0.73156 0.77937 0.78719 0.79896 0.81324 0.85114 0.86432 0.88846 0.89034 0.90141 0.91739 0.97618 0.98008 0.99993 1.01916 1.05085 1.07731 1.09113 1.09360 1.10554 1.11007 1.14590 1.17478 1.19811 1.22458 1.28074 1.45816 1.66464 1.69436 5.10262 5.10453 5.10741 5.16731 5.21540 5.25215 7.42389 7.61495 22.30947 22.48228 22.50867 22.51916 22.58130 22.58846 22.63004 22.76089 31.49789 41.53502 41.54699 191.69045 191.91133</array>
                     <matrix cols="164"
                             dataType="xsd:double"
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                        <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>
                     </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="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   S  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">0.74102 1.22737 0.97758 1.00676 1.08668 0.82706 1.78958 1.79856 1.80961 0.21169 0.21047 0.20865 0.59552 0.70933 0.84940 0.20437 0.50865 0.83938 0.74102 1.22737 0.97758 1.00676 1.08663 0.82707 1.79075 1.79855 1.80844 0.21150 0.21048 0.20883 0.61058 0.70912 0.83454 0.23830 0.50793 0.80631 1.13247 0.85918 0.97614 0.84223 1.31168 1.08340 1.00184 0.40689 0.21304 0.35291 1.13247 0.85918 0.97614 0.84217 1.31063 1.08530 1.00105 0.40574 0.21481 0.35214 1.15909 0.83101 0.82874 0.64788 0.99348 0.98730 1.16365 0.10091 0.00759 0.42870 1.17413 0.81386 0.73289 0.69381 0.90235 0.93627 0.85909 0.04471 -0.08765 0.26898 1.17413 0.81386 0.73284 0.69316 0.90140 0.93592 0.86077 0.04639 -0.08933 0.26800 1.17441 0.81394 0.79687 0.12053 0.91010 0.87752 0.76005 0.10484 0.08987 0.14849 1.17441 0.81393 0.79688 0.12125 0.91054 0.87701 0.76009 0.10361 0.08986 0.14783 1.17424 0.81430 0.73626 0.60904 0.74917 0.99093 0.92996 0.05132 0.17149 0.11014 1.17422 0.81425 0.71720 0.75373 0.87617 0.86907 0.94623 0.17640 0.09540 0.24865 1.17422 0.81425 0.71717 0.75372 0.88674 0.87072 0.93405 0.19973 0.09704 0.22373 1.17420 0.81436 0.72773 0.66741 0.92140 0.93927 0.87283 0.19983 0.23607 0.12566 0.51408 0.24277 0.51424 0.24263 0.50878 0.19205 0.51003 0.21692 0.50878 0.19234 0.51005 0.21692 0.51323 0.24669 0.51319 0.24572 0.51330 0.26111</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0148 -0.0332 0.3978</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0411</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.7445 -110.5735 -88.6838</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1344 -1.3904 -0.9953</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.5894 -22.2395 -0.3499 0.1344 -1.3904 -0.9953</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.6964 -0.0340 -8.8462 12.9647 0.3983 -0.4798 27.6027 0.0827 0.5515 1.7464</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2302.0453 -1222.1867 -198.8060 0.2282 -34.1102 0.7427 0.1260 -9.5677 -0.7379 -649.6566 -478.1286 -215.8486 -8.6709 -0.5802 1.1904</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.0339"
                                 y3="1.847548"
                                 z3="0.092346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.016534"
                                 y3="-1.863383"
                                 z3="0.041488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.163797"
                                 y3="2.359279"
                                 z3="-0.135194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.175241"
                                 y3="-2.337055"
                                 z3="-0.309317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.55386"
                                 y3="0.01334"
                                 z3="-0.255454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.67278"
                                 y3="0.685642"
                                 z3="-0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.669287"
                                 y3="-0.685041"
                                 z3="-0.075906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.746027"
                                 y3="1.175244"
                                 z3="-0.134205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.751261"
                                 y3="-1.158157"
                                 z3="-0.226024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.023175"
                                 y3="0.020994"
                                 z3="-0.358572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.455106"
                                 y3="0.628555"
                                 z3="-0.232557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.379013"
                                 y3="-0.660832"
                                 z3="0.597913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.712187"
                                 y3="-0.035522"
                                 z3="1.01971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.311476"
                                 y3="-0.85056"
                                 z3="-0.972016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.307358"
                                 y3="0.942658"
                                 z3="-0.896075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.47891"
                                 y3="0.412569"
                                 z3="-1.311862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.355614"
                                 y3="1.203649"
                                 z3="0.042717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.22744"
                                 y3="-0.444156"
                                 z3="1.66658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.30575"
                                 y3="-1.246416"
                                 z3="0.473272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.431285"
                                 y3="0.835997"
                                 z3="1.635743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.436481"
                                 y3="-0.957526"
                                 z3="1.559881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.809585"
                                 y3="-0.02673"
                                 z3="0.891131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.22109999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,6,7,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:22SSO1O1NC3C3C3C3CCCCHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s5;s1;s2s11;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.711321 0.000000 3.246368 5.289291 0.000000 5.288745 3.245745 4.699574 0.000000 4.044417 4.044500 2.381185 2.381304 0.000000 1.793517 2.882321 2.487162 3.554165 2.337203 0.000000 2.881750 1.793696 3.554095 2.487150 2.337168 1.371592 0.000000 2.869027 4.110459 1.255575 3.542758 1.420323 1.504796 2.338199 0.000000 4.110079 2.868727 3.542709 1.255586 1.420365 2.338259 1.504769 2.335213 0.000000 5.395705 5.395331 2.995790 2.996278 1.472949 3.769930 3.769968 2.562818 2.563115 0.000000 1.900350 2.890389 4.933472 5.499168 5.046658 2.790560 3.083969 4.237695 4.570110 6.507928 0.000000 2.890830 1.900550 5.504147 4.937005 5.051334 3.086435 2.792353 4.574181 4.240916 6.509052 1.535575 0.000000 6.117473 6.092310 3.682821 3.674161 2.507350 4.565274 4.562846 3.405228 3.402829 1.541944 7.306111 7.131202 0.000000 6.081587 5.517309 3.951691 2.685579 2.085425 4.373668 4.083734 3.374513 2.684366 1.104100 6.965717 6.874832 2.189024 0.000000 5.506799 6.090707 2.679666 3.955593 2.085374 4.082206 4.374447 2.682342 3.375799 1.104143 6.802193 7.036386 2.188825 1.794829 0.000000 2.473665 3.024907 5.170005 5.497877 5.157922 3.098729 3.259803 4.451813 4.641182 6.583251 1.100961 2.193037 7.572905 6.915225 6.819626 0.000000 2.409860 3.857199 5.641899 6.576540 6.035530 3.719723 4.143698 5.104787 5.632985 7.483731 1.103369 2.176759 8.220674 8.002108 7.724674 1.797026 0.000000 3.025666 2.474151 5.512585 5.183709 5.173427 3.266175 3.104582 4.653356 4.463385 6.586941 2.193003 1.100895 6.981679 7.062916 7.155001 3.109393 2.573901 0.000000 3.857334 2.409895 6.579301 5.642978 6.037636 4.144960 3.720296 5.635062 5.105895 7.484079 2.176536 1.103307 8.127249 7.763227 8.039065 2.573441 2.488108 1.797320 0.000000 5.768324 6.285463 3.255474 4.352155 2.788928 4.430314 4.696594 3.233948 3.824312 2.192733 7.138345 7.049663 1.103607 3.107931 2.537093 7.524525 7.956677 6.780735 8.096265 0.000000 6.320378 5.732493 4.363436 3.241945 2.789675 4.701209 4.428022 3.828470 3.231117 2.192895 7.295373 6.889439 1.103581 2.537237 3.107908 7.612274 8.227346 6.684518 7.823447 1.795135 0.000000 7.140327 7.119768 4.476400 4.470697 3.451957 5.604026 5.602372 4.359881 4.358688 2.180664 8.366433 8.218345 1.104940 2.528704 2.527945 8.587509 9.286254 8.085131 9.206062 1.788423 1.788581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0261870 0.4751134 0.3402053</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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 5460 NPrTT= 26863 LenC2= 4937 LenP2D= 16139.</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= 164 RedAO= T EigKep= 1.07D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22.</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">-1310.42699113028</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.33539248335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091598646930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.65629888929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320906405941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.68335827633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027059387045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74640592335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063047647015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74948071524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003074791895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74967608160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195366359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74969953451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023452913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74969979798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992113977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221341787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992103655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992089055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992142941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000538861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992144859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992145130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992145154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992145156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.74992145157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1310.74992145</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.307675005116e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.152540946168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.504674774974e+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=93884773.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101578 IEndB=      101578 NGot=  4160749568 MDV=  4069110776</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4069110776 LenY=  4069083439</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=  13530 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">-1.18610410e+00 -1.30610762e-02 1.56520754e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">16 16 8 8 7 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">-0.017312876 0.057080512 0.006899801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017577265 -0.057379623 -0.003680323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026154928 0.051666290 -0.001435713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026477748 -0.051371318 -0.003865536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038920446 -0.000182900 -0.010940621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011395309 0.004458883 0.001888207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010907320 -0.004370814 -0.003891636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031902846 -0.011880450 0.003755069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032373496 0.011714016 0.002797869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007116182 0.000548713 0.000710323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015358553 -0.009541289 -0.004263729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014835252 0.009390477 0.007056601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006112938 -0.000374470 0.008997983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587026 -0.004196534 -0.004747619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000372664 0.004587663 -0.004473596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000535305 -0.002613589 -0.003667069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001649659 0.006214176 0.002606602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001076017 0.002592369 0.003485346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002017006 -0.006196690 -0.002319941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000820807 0.005363520 0.002541607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849328 -0.005492817 0.002087941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006960587 -0.000016122 0.000458435</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057379623</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017166459</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">-1310.77611997211</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77621658825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096616142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77621122967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005358578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77621834490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007115232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641960220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201257298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641823832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001363883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641992295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001684629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641988407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77642002382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77642002980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77642002992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77642002994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77642002996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1310.77642003</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">1.306268827569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.087983173668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.473342193382e+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=93884773.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101578 IEndB=      101578 NGot=  4160749568 MDV=  4069110776</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4069110776 LenY=  4069083439</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-88.124891 -88.124802 -18.774104 -18.774078 -14.055059 -10.032982 -10.032937 -9.966102 -9.966000 -9.965396 -9.964945 -9.945655 -9.892632 -7.725644 -7.725555 -5.748668 -5.748587 -5.743770 -5.743694 -5.735095 -5.735007 -0.991102 -0.973453 -0.891047 -0.810141 -0.756573 -0.737155 -0.696545 -0.638106 -0.627080 -0.584093 -0.580900 -0.521028 -0.505465 -0.455503 -0.451282 -0.434972 -0.429834 -0.407754 -0.404812 -0.393134 -0.381133 -0.377996 -0.361846 -0.358811 -0.355331 -0.337172 -0.329268 -0.314223 -0.308542 -0.303500 -0.254987 -0.249704 -0.245903 -0.228261 -0.198583 -0.127763 -0.031439 -0.027062 -0.004230 -0.001136 0.022110 0.033081 0.079412 0.093488 0.094143 0.099124 0.110207 0.129471 0.138081 0.150123 0.153325 0.155835 0.158068 0.174161 0.193380 0.196059 0.203471 0.229323 0.235961 0.240808 0.250631 0.254943 0.257440 0.262939 0.268202 0.285533 0.304428 0.306955 0.322420 0.336829 0.343550 0.346750 0.350506 0.388971 0.396508 0.398937 0.412514 0.434512 0.441297 0.465617 0.474955 0.487718 0.506109 0.514020 0.515741 0.525006 0.566581 0.590028 0.598446 0.612026 0.654105 0.685309 0.691213 0.725150 0.769928 0.773664 0.779096 0.795068 0.838541 0.843473 0.880268 0.885214 0.887059 0.902445 0.938624 0.956141 0.991069 1.008696 1.037923 1.074218 1.078410 1.087247 1.090343 1.106972 1.134717 1.164416 1.187993 1.224906 1.268113 1.454736 1.663023 1.689502 5.092955 5.097474 5.098921 5.142646 5.186441 5.223118 7.387992 7.560524 22.283352 22.465951 22.483872 22.512338 22.557614 22.575694 22.617082 22.722439 31.488271 41.525559 41.538370 191.638555 191.841027</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">121.095989 121.095996 29.117054 29.117053 22.044230 15.955914 15.957010 15.958289 15.956775 15.952727 15.953190 15.959204 15.957140 18.393246 18.393211 17.453589 17.453593 17.461193 17.461180 17.473261 17.473249 2.388271 2.663298 2.182698 1.713047 1.526966 2.168946 1.581102 1.911997 1.887666 1.700220 1.707506 1.638733 1.548924 1.409204 1.165269 1.420747 1.239366 1.548948 1.278068 2.174867 1.363880 2.156828 1.368475 1.697175 1.849523 1.159109 1.789429 1.129807 1.899500 1.599761 1.921070 2.177332 2.120784 2.462016 1.900784 2.068392 2.114444 2.011188 2.386650 2.276401 2.032188 2.496339 1.427391 1.248769 1.364070 1.098765 2.012473 1.038491 1.334121 1.187320 1.427078 1.211665 1.000236 2.224943 1.244857 1.420351 2.048339 1.097418 1.326936 1.642741 1.666716 1.829478 1.554098 1.460592 1.812540 1.630749 1.448965 1.961016 1.480936 1.608211 2.303372 2.030133 1.892676 2.284635 1.588124 2.367018 2.154416 2.164052 2.155031 2.333932 2.333494 2.928439 3.114596 2.560340 2.149215 2.128248 2.568439 2.432833 2.474488 2.555383 2.530120 2.615527 2.117053 2.552085 2.555724 2.492148 2.646287 2.780887 2.849083 2.683021 2.865334 2.954205 2.812699 2.912768 3.165742 2.967386 3.031404 2.928167 2.925786 2.600259 2.784792 2.692479 2.576605 2.754767 3.144106 2.760145 2.750829 2.947944 2.937670 3.800909 5.170406 5.205168 13.885283 13.838213 13.840697 13.873378 13.878982 13.868990 29.755316 29.865779 57.409823 57.407711 57.411778 57.406931 57.390345 57.380189 57.379978 57.397567 80.075633 105.843081 105.843121 495.222159 495.445071</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.306268827569D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT723.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 20:20:35 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O O N 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="22">0.398315 0.398225 -0.179800 -0.179640 -0.148349 -0.338437 -0.337131 0.203379 0.204574 -0.336847 -0.671324 -0.671390 -0.678752 0.243151 0.243132 0.299172 0.273051 0.298885 0.273036 0.240076 0.241085 0.225590</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-10.03298 -10.03294 -9.96610 -9.96600 -9.96540 -9.96495 -9.94565 -9.89263 -7.72564 -7.72556 -5.74867 -5.74859 -5.74377 -5.74369 -5.73510 -5.73501 -0.99110 -0.97345 -0.89105 -0.81014 -0.75657 -0.73715 -0.69654 -0.63811 -0.62708 -0.58409 -0.58090 -0.52103 -0.50547 -0.45550 -0.45128 -0.43497 -0.42983 -0.40775 -0.40481 -0.39313 -0.38113 -0.37800 -0.36185 -0.35881 -0.35533 -0.33717 -0.32927 -0.31422 -0.30854 -0.30350 -0.25499 -0.24970 -0.24590 -0.22826 -0.19858</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.12776 -0.03144 -0.02706 -0.00423 -0.00114 0.02211 0.03308 0.07941 0.09349 0.09414 0.09912 0.11021 0.12947 0.13808 0.15012 0.15333 0.15583 0.15807 0.17416 0.19338 0.19606 0.20347 0.22932 0.23596 0.24081 0.25063 0.25494 0.25744 0.26294 0.26820 0.28553 0.30443 0.30695 0.32242 0.33683 0.34355 0.34675 0.35051 0.38897 0.39651 0.39894 0.41251 0.43451 0.44130 0.46562 0.47496 0.48772 0.50611 0.51402 0.51574 0.52501 0.56658 0.59003 0.59845 0.61203 0.65410 0.68531 0.69121 0.72515 0.76993 0.77366 0.77910 0.79507 0.83854 0.84347 0.88027 0.88521 0.88706 0.90244 0.93862 0.95614 0.99107 1.00870 1.03792 1.07422 1.07841 1.08725 1.09034 1.10697 1.13472 1.16442 1.18799 1.22491 1.26811 1.45474 1.66302 1.68950 5.09295 5.09747 5.09892 5.14265 5.18644 5.22312 7.38799 7.56052 22.28335 22.46595 22.48387 22.51234 22.55761 22.57569 22.61708 22.72244 31.48827 41.52556 41.53837 191.63856 191.84103</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-88.12489 -88.12480 -18.77410 -18.77408 -14.05506 -10.03298 -10.03294 -9.96610 -9.96600 -9.96540 -9.96495 -9.94565 -9.89263 -7.72564 -7.72556 -5.74867 -5.74859 -5.74377 -5.74369 -5.73510 -5.73501 -0.99110 -0.97345 -0.89105 -0.81014 -0.75657 -0.73715 -0.69654 -0.63811 -0.62708 -0.58409 -0.58090 -0.52103 -0.50547 -0.45550 -0.45128 -0.43497 -0.42983 -0.40775 -0.40481 -0.39313 -0.38113 -0.37800 -0.36185 -0.35881 -0.35533 -0.33717 -0.32927 -0.31422 -0.30854 -0.30350 -0.25499 -0.24970 -0.24590 -0.22826 -0.19858 -0.12776 -0.03144 -0.02706 -0.00423 -0.00114 0.02211 0.03308 0.07941 0.09349 0.09414 0.09912 0.11021 0.12947 0.13808 0.15012 0.15333 0.15583 0.15807 0.17416 0.19338 0.19606 0.20347 0.22932 0.23596 0.24081 0.25063 0.25494 0.25744 0.26294 0.26820 0.28553 0.30443 0.30695 0.32242 0.33683 0.34355 0.34675 0.35051 0.38897 0.39651 0.39894 0.41251 0.43451 0.44130 0.46562 0.47496 0.48772 0.50611 0.51402 0.51574 0.52501 0.56658 0.59003 0.59845 0.61203 0.65410 0.68531 0.69121 0.72515 0.76993 0.77366 0.77910 0.79507 0.83854 0.84347 0.88027 0.88521 0.88706 0.90244 0.93862 0.95614 0.99107 1.00870 1.03792 1.07422 1.07841 1.08725 1.09034 1.10697 1.13472 1.16442 1.18799 1.22491 1.26811 1.45474 1.66302 1.68950 5.09295 5.09747 5.09892 5.14265 5.18644 5.22312 7.38799 7.56052 22.28335 22.46595 22.48387 22.51234 22.55761 22.57569 22.61708 22.72244 31.48827 41.52556 41.53837 191.63856 191.84103</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">-0.00454 0.39614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02434 -0.11200 0.00000 0.00028 -0.00007 -0.00186 0.00000 0.00002 0.00064 0.00045 0.00110 0.01225 0.00489 0.01958 0.00566 0.01423 -0.00280 -0.00532 0.00854 0.00956 0.00510 -0.00240 -0.00115 -0.00441 -0.00236 -0.00020 -0.00357 0.00139 0.00347 -0.00202 0.00061 0.00051 0.00543 -0.00153 0.00673 -0.00020 -0.00787 -0.00143 -0.00062 -0.00089 0.00024 0.00033 0.00064 0.00046 -0.00677 -0.00317 0.00834 0.00060 -0.00251 -0.01080 0.00334 -0.00046 -0.00045 0.00000 0.00001 -0.00078 0.00224 -0.00136 -0.00052 -0.00227 -0.00023 0.00014 -0.00134 0.00064 0.00067 0.00025 -0.00181 0.00342 -0.00036 -0.00083 0.00087 0.00288 0.00265 0.00208 -0.00611 -0.00153 -0.00127 -0.00189 0.00185 0.00430 0.00320 0.00102 0.00193 0.00083 0.00323 0.00839 0.00303 -0.00062 0.00105 -0.00432 0.00106 -0.00562 0.00353 0.00263 0.00203 -0.00297 0.00223 -0.00098 -0.00060 -0.00723 0.00424 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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   S  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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">0.74108 1.22728 0.97878 1.00632 1.09339 0.85778 1.78847 1.79594 1.80998 0.21214 0.21120 0.20898 0.57596 0.66980 0.84838 0.26415 0.52466 0.87483 0.74108 1.22728 0.97879 1.00631 1.09340 0.85796 1.78967 1.79590 1.80882 0.21195 0.21121 0.20917 0.59130 0.66923 0.83347 0.29722 0.52384 0.84299 1.13255 0.85911 0.98052 0.85557 1.29147 1.07300 1.00012 0.40728 0.23446 0.36295 1.13255 0.85911 0.98052 0.85560 1.29088 1.07492 0.99877 0.40670 0.23619 0.36182 1.15922 0.83098 0.82694 0.69374 0.97090 0.96067 1.15206 0.11840 0.05594 0.44189 1.17432 0.81394 0.72926 0.73071 0.86675 0.90514 0.83526 0.02737 -0.10709 0.27247 1.17432 0.81394 0.72939 0.73031 0.86620 0.90487 0.83591 0.03153 -0.10749 0.26826 1.17454 0.81400 0.79510 0.19689 0.88955 0.85459 0.74181 0.08630 0.07783 0.16079 1.17454 0.81400 0.79508 0.19725 0.88967 0.85398 0.74234 0.08803 0.07799 0.15948 1.17431 0.81431 0.73615 0.62444 0.73279 0.98467 0.92088 0.05145 0.16502 0.11701 1.17434 0.81425 0.71912 0.76079 0.85000 0.84938 0.93978 0.18146 0.09515 0.24085 1.17434 0.81425 0.71918 0.76058 0.86129 0.85111 0.92669 0.19774 0.09587 0.22303 1.17424 0.81440 0.72717 0.67788 0.91040 0.93469 0.86572 0.19185 0.23480 0.13199 0.51031 0.25008 0.51031 0.24981 0.50635 0.19947 0.50676 0.22654 0.50641 0.19974 0.50677 0.22665 0.50950 0.25413 0.50947 0.25345 0.50880 0.26941</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O O N 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="22">0.310857 0.310412 -0.197032 -0.197062 -0.210737 -0.248121 -0.247241 0.208586 0.207648 -0.321035 -0.625102 -0.624056 -0.663152 0.239611 0.239877 0.294180 0.266705 0.293842 0.266587 0.236367 0.237076 0.221791</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.33655533e+00 -1.18651572e-02 1.92349026e-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">-3.3972 -0.0302 0.4889</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4323</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.0708 -110.2249 -89.6332</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1371 -1.1456 -0.9981</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.2388 -21.9153 -1.3236 0.1371 -1.1456 -0.9981</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.1674 0.1586 -8.8038 11.3206 0.3937 0.4471 29.6945 0.2369 1.2090 1.4721</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2434.0722 -1300.3505 -204.0192 0.1642 -33.9938 0.4527 0.2172 -11.2838 0.3123 -687.4789 -507.6754 -231.8770 -9.0277 -0.4428 1.3242</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">-1310.77642</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.982E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.247E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.2775021,-16.2934659,-0.9840362,0.101911,-0.8517317,-0.7420472</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H9N1O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3365553 -0.0118652 0.192349</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.03390009"
                        y3="1.84754835"
                        z3="0.09234569">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000279381 -0.000018204 0.000041610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000266095 0.000044366 -0.000101847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000033237 -0.000116468 0.000063720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000059170 0.000091944 -0.000111727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000012498 -0.000031969 -0.000178595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000301840 0.000224081 0.000072906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000354567 -0.000242808 -0.000047837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000164548 0.000134868 -0.000162767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000261371 -0.000080651 0.000356208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000115190 0.000005684 0.000055892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000072052 -0.000236608 0.000103936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000070393 0.000224754 -0.000102674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051160 0.000003765 -0.000050419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020020 -0.000017467 0.000001914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000030564 -0.000001605 -0.000017880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000012076 0.000015678 -0.000041701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012285 0.000055997 -0.000045313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008208 -0.000007709 0.000043668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007886 -0.000042201 0.000046359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015985 0.000034872 0.000028925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016881 -0.000037024 0.000028159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000019131 -0.000003295 0.000017462</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.01653396"
                        y3="-1.86338341"
                        z3="0.04148803"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.16379654"
                        y3="2.35927871"
                        z3="-0.13519422"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.17524143"
                        y3="-2.33705453"
                        z3="-0.30931687"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.55385992"
                        y3="0.01333974"
                        z3="-0.25545351"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67277975"
                        y3="0.68564212"
                        z3="-0.02609995"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.66928694"
                        y3="-0.68504085"
                        z3="-0.07590592"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74602712"
                        y3="1.17524444"
                        z3="-0.13420515"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75126104"
                        y3="-1.1581569"
                        z3="-0.22602384"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.02317482"
                        y3="0.02099448"
                        z3="-0.3585719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.45510593"
                        y3="0.62855534"
                        z3="-0.23255713"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.37901285"
                        y3="-0.66083151"
                        z3="0.59791346"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.71218697"
                        y3="-0.03552192"
                        z3="1.01970998"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.31147627"
                        y3="-0.85055955"
                        z3="-0.97201594"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.30735781"
                        y3="0.94265755"
                        z3="-0.89607539"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.47891007"
                        y3="0.41256923"
                        z3="-1.31186174"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.35561436"
                        y3="1.20364899"
                        z3="0.04271724"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.22744008"
                        y3="-0.44415555"
                        z3="1.66657965"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.30574992"
                        y3="-1.24641617"
                        z3="0.47327195"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4312854"
                        y3="0.83599748"
                        z3="1.63574343"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.4364814"
                        y3="-0.95752642"
                        z3="1.55988123"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.80958521"
                        y3="-0.02672963"
                        z3="0.8911309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.22109999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,6,7,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:22SSO1O1NC3C3C3C3CCCCHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s5;s1;s2s11;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H9NO2S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.0339"
                        y3="1.84755"
                        z3="0.09235"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.01653"
                        y3="-1.86338"
                        z3="0.04149"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1638"
                        y3="2.35928"
                        z3="-0.13519"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.17524"
                        y3="-2.33706"
                        z3="-0.30932"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.55386"
                        y3="0.01334"
                        z3="-0.25545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67278"
                        y3="0.68564"
                        z3="-0.0261"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.66929"
                        y3="-0.68504"
                        z3="-0.07591"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74603"
                        y3="1.17524"
                        z3="-0.13421"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.75126"
                        y3="-1.15816"
                        z3="-0.22602"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.02318"
                        y3="0.02099"
                        z3="-0.35857"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.45511"
                        y3="0.62856"
                        z3="-0.23256"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.37901"
                        y3="-0.66083"
                        z3="0.59791"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.71219"
                        y3="-0.03552"
                        z3="1.01971"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.31148"
                        y3="-0.85056"
                        z3="-0.97202"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.30736"
                        y3="0.94266"
                        z3="-0.89608"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.47891"
                        y3="0.41257"
                        z3="-1.31186"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.35561"
                        y3="1.20365"
                        z3="0.04272"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.22744"
                        y3="-0.44416"
                        z3="1.66658"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.30575"
                        y3="-1.24642"
                        z3="0.47327"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.43128"
                        y3="0.8360"
                        z3="1.63574"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.43648"
                        y3="-0.95753"
                        z3="1.55988"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.80959"
                        y3="-0.02673"
                        z3="0.89113"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
               </bondArray>
               <formula concise="C 8 H 9 N 1 O 2 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.22109999999992</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/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,6,7,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:22SSO1O1NC3C3C3C3CCCCHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s5;s1;s2s11;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/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-8427.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=000036824-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">32 32 16 16 14 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="22">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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="22">0 0 0 0 2 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="22">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">0.000359 0.000126 0.101674 0.035373</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">-3.993700e-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">997.5957407180</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.0339"
                                 y3="1.847548"
                                 z3="0.092346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.016534"
                                 y3="-1.863383"
                                 z3="0.041488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.163797"
                                 y3="2.359279"
                                 z3="-0.135194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.175241"
                                 y3="-2.337055"
                                 z3="-0.309317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.55386"
                                 y3="0.01334"
                                 z3="-0.255454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.67278"
                                 y3="0.685642"
                                 z3="-0.0261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.669287"
                                 y3="-0.685041"
                                 z3="-0.075906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.746027"
                                 y3="1.175244"
                                 z3="-0.134205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.751261"
                                 y3="-1.158157"
                                 z3="-0.226024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.023175"
                                 y3="0.020994"
                                 z3="-0.358572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.455106"
                                 y3="0.628555"
                                 z3="-0.232557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.379013"
                                 y3="-0.660832"
                                 z3="0.597913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.712187"
                                 y3="-0.035522"
                                 z3="1.01971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.311476"
                                 y3="-0.85056"
                                 z3="-0.972016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.307358"
                                 y3="0.942658"
                                 z3="-0.896075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.47891"
                                 y3="0.412569"
                                 z3="-1.311862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.355614"
                                 y3="1.203649"
                                 z3="0.042717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.22744"
                                 y3="-0.444156"
                                 z3="1.66658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.30575"
                                 y3="-1.246416"
                                 z3="0.473272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.431285"
                                 y3="0.835997"
                                 z3="1.635743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.436481"
                                 y3="-0.957526"
                                 z3="1.559881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.809585"
                                 y3="-0.02673"
                                 z3="0.891131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.22109999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,6,7,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:22SSO1O1NC3C3C3C3CCCCHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s5;s1;s2s11;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 3.711320 0.000000 3.246369 5.289291 0.000000 5.288745 3.245744 4.699575 0.000000 4.044417 4.044500 2.381185 2.381304 0.000000 1.793517 2.882320 2.487163 3.554165 2.337203 0.000000 2.881750 1.793696 3.554096 2.487150 2.337168 1.371592 0.000000 2.869026 4.110458 1.255576 3.542758 1.420323 1.504796 2.338199 0.000000 4.110078 2.868727 3.542710 1.255586 1.420365 2.338259 1.504769 2.335213 0.000000 5.395705 5.395331 2.995791 2.996278 1.472949 3.769931 3.769968 2.562818 2.563115 0.000000 1.900351 2.890388 4.933472 5.499168 5.046658 2.790559 3.083968 4.237695 4.570110 6.507929 0.000000 2.890830 1.900549 5.504147 4.937005 5.051334 3.086435 2.792353 4.574180 4.240916 6.509052 1.535575 0.000000 6.117473 6.092310 3.682820 3.674161 2.507350 4.565275 4.562846 3.405228 3.402829 1.541945 7.306111 7.131202 0.000000 6.081587 5.517308 3.951691 2.685580 2.085425 4.373668 4.083734 3.374513 2.684366 1.104100 6.965717 6.874832 2.189025 0.000000 5.506799 6.090707 2.679666 3.955594 2.085373 4.082207 4.374447 2.682342 3.375800 1.104144 6.802193 7.036387 2.188825 1.794830 0.000000 2.473665 3.024906 5.170005 5.497877 5.157922 3.098729 3.259803 4.451813 4.641182 6.583252 1.100961 2.193037 7.572905 6.915225 6.819627 0.000000 2.409860 3.857199 5.641900 6.576539 6.035530 3.719722 4.143697 5.104787 5.632985 7.483731 1.103369 2.176759 8.220674 8.002108 7.724674 1.797026 0.000000 3.025666 2.474151 5.512586 5.183709 5.173427 3.266175 3.104582 4.653356 4.463385 6.586941 2.193003 1.100896 6.981679 7.062916 7.155001 3.109394 2.573902 0.000000 3.857333 2.409895 6.579302 5.642978 6.037637 4.144960 3.720296 5.635061 5.105895 7.484079 2.176535 1.103307 8.127249 7.763227 8.039065 2.573441 2.488108 1.797320 0.000000 5.768324 6.285462 3.255474 4.352155 2.788927 4.430314 4.696593 3.233947 3.824311 2.192733 7.138344 7.049663 1.103607 3.107931 2.537092 7.524524 7.956676 6.780735 8.096264 0.000000 6.320377 5.732492 4.363435 3.241945 2.789674 4.701209 4.428022 3.828469 3.231117 2.192894 7.295372 6.889439 1.103580 2.537237 3.107908 7.612273 8.227345 6.684518 7.823447 1.795134 0.000000 7.140326 7.119767 4.476399 4.470697 3.451957 5.604026 5.602372 4.359881 4.358687 2.180664 8.366432 8.218345 1.104940 2.528704 2.527945 8.587509 9.286254 8.085131 9.206062 1.788423 1.788581 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H9NO2S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.748707"
                                 y3="1.849661"
                                 z3="0.073409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.730659"
                                 y3="-1.861275"
                                 z3="0.023163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.44741"
                                 y3="2.362199"
                                 z3="-0.173676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.45905"
                                 y3="-2.334166"
                                 z3="-0.346957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.837361"
                                 y3="0.01634"
                                 z3="-0.295853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.388022"
                                 y3="0.688094"
                                 z3="-0.053089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.384466"
                                 y3="-0.682598"
                                 z3="-0.102651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.02997"
                                 y3="1.178053"
                                 z3="-0.169917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.035269"
                                 y3="-1.155365"
                                 z3="-0.261315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.30602"
                                 y3="0.024365"
                                 z3="-0.407907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.171537"
                                 y3="0.630226"
                                 z3="-0.242608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.090049"
                                 y3="-0.658979"
                                 z3="0.587633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.003417"
                                 y3="-0.031699"
                                 z3="0.966169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.590817"
                                 y3="-0.847232"
                                 z3="-1.022925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.586682"
                                 y3="0.9460"
                                 z3="-0.947307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.201848"
                                 y3="0.414024"
                                 z3="-1.321706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.070508"
                                 y3="1.205134"
                                 z3="0.038027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.932037"
                                 y3="-0.442054"
                                 z3="1.655316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.017371"
                                 y3="-1.244833"
                                 z3="0.468744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.726035"
                                 y3="0.839865"
                                 z3="1.583731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.731249"
                                 y3="-0.953671"
                                 z3="1.508185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.100011"
                                 y3="-0.02264"
                                 z3="0.830916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 9 N 1 O 2 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.22109999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,11,12,6,7,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,10.1,11.1/rA:22SSO1O1NC3C3C3C3CCCCHHHHHHHHH/rB:;;;;s1;s2s6;s3s5s6;s4s5s7;s5;s1;s2s11;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0261871 0.4751134 0.3402053</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= 5460 NPrTT= 26863 LenC2= 4937 LenP2D= 16139.</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= 164 RedAO= T EigKep= 1.07D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22.</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">-1310.45276804418</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.23750510758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.215262936596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.66074732824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.423242220661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.72002386420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059276535963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77072169842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050697834220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77591356879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005191870369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77616517587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251607082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77621305252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047876651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77621594276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002890240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77621885293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002910166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641843727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199584336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641863487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641843724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641870848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000271238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641873576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641873770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641873793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641873793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1310.77641873795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1310.77641874</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.306268841991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.087983222848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.473342221401e+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=93885041.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101846 IEndB=      101846 NGot=  4160749568 MDV=  4069110508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4069110508 LenY=  4069083171</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=  13530 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 4160749180 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=93789913.</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= 13530 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 8.77D-15 1.45D-09 XBig12= 8.54D+02 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 3.72D+02 4.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 2.29D+00 2.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 3.19D-03 6.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 3.59D-07 6.78D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 2.48D-11 4.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 2.74D-15 4.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 331 with 69 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 133.36 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">173.143 0.163 155.565 -4.824 2.369 71.363</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">284.016 0.495 487.939 -15.036 17.607 111.872</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">PT636.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 20:22:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-88.12489 -88.12480 -18.77410 -18.77408 -14.05506 -10.03298 -10.03294 -9.96610 -9.96600 -9.96540 -9.96495 -9.94565 -9.89263 -7.72564 -7.72555 -5.74867 -5.74859 -5.74377 -5.74369 -5.73509 -5.73501 -0.99110 -0.97345 -0.89105 -0.81014 -0.75657 -0.73716 -0.69654 -0.63811 -0.62708 -0.58409 -0.58090 -0.52103 -0.50547 -0.45550 -0.45128 -0.43497 -0.42983 -0.40775 -0.40481 -0.39313 -0.38113 -0.37800 -0.36185 -0.35881 -0.35533 -0.33717 -0.32927 -0.31422 -0.30854 -0.30350 -0.25499 -0.24970 -0.24590 -0.22826 -0.19858</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.12776 -0.03144 -0.02706 -0.00423 -0.00114 0.02211 0.03308 0.07941 0.09349 0.09414 0.09912 0.11021 0.12947 0.13808 0.15012 0.15333 0.15583 0.15807 0.17416 0.19338 0.19606 0.20347 0.22932 0.23596 0.24081 0.25063 0.25495 0.25744 0.26294 0.26820 0.28553 0.30443 0.30696 0.32242 0.33683 0.34355 0.34675 0.35051 0.38897 0.39651 0.39894 0.41251 0.43451 0.44130 0.46562 0.47496 0.48772 0.50611 0.51402 0.51574 0.52501 0.56658 0.59003 0.59845 0.61203 0.65411 0.68531 0.69121 0.72515 0.76992 0.77366 0.77909 0.79507 0.83854 0.84348 0.88027 0.88521 0.88706 0.90245 0.93862 0.95614 0.99107 1.00869 1.03792 1.07422 1.07841 1.08725 1.09034 1.10697 1.13472 1.16442 1.18799 1.22491 1.26811 1.45474 1.66302 1.68950 5.09295 5.09747 5.09892 5.14265 5.18644 5.22312 7.38799 7.56052 22.28335 22.46595 22.48387 22.51234 22.55761 22.57569 22.61708 22.72244 31.48827 41.52556 41.53837 191.63856 191.84103</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O O N 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="22">0.310854 0.310407 -0.197034 -0.197066 -0.210740 -0.248119 -0.247240 0.208586 0.207656 -0.321028 -0.625094 -0.624052 -0.663159 0.239609 0.239876 0.294178 0.266703 0.293840 0.266586 0.236368 0.237077 0.221792</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S S O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.310854 0.310407 -0.197034 -0.197066 -0.210740 -0.248119 -0.247240 0.208586 0.207656 0.158457 -0.064213 -0.063626 0.032078</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.33534695e+00 -1.21863225e-02 2.00487307e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73143243e+02 1.63366462e-01 1.55565122e+02 -4.82379303e+00 2.36929889e+00 7.13630761e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.5613 -0.0032 -0.0010 -0.0008 0.4718 4.5319 11.8100 51.5690 81.1020</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">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="60">8.1121 51.3964 81.0606 96.1035 148.6185 170.8161 206.6373 220.2274 233.1881 266.5943 276.7042 335.9580 358.5894 377.3373 439.7946 460.9075 476.3886 591.6747 596.2478 621.3756 705.5105 723.3137 734.4676 785.6450 802.1516 837.1288 898.8578 915.4422 976.8571 999.2189 1019.0415 1088.3810 1129.9974 1135.6686 1164.2471 1192.0033 1195.0113 1289.2972 1297.4429 1328.0468 1337.7182 1367.6268 1391.6844 1431.2781 1433.1286 1455.6957 1470.4387 1482.2226 1563.6887 1615.4951 1669.2428 2993.1711 3022.7365 3035.1783 3041.8545 3078.6877 3092.1355 3107.3764 3109.6271 3121.2638</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">2.5444 3.3912 4.7923 12.3099 8.3015 2.3014 2.2278 7.3769 3.3940 4.1622 1.7552 9.0381 7.6091 7.9661 3.6834 11.0573 4.5258 5.4934 9.3554 4.3145 3.3681 11.0639 12.0781 1.5090 4.8209 3.6501 2.4629 1.6028 2.5739 2.7307 3.3361 2.2727 1.1878 5.6785 4.4512 2.1208 1.1548 1.2311 1.1936 1.2371 2.8078 1.8227 1.2395 1.0825 1.0821 1.1029 1.0420 1.0522 11.7067 12.4478 11.6362 1.0354 1.0597 1.0572 1.0594 1.1034 1.0990 1.1036 1.1071 1.1066</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0001 0.0053 0.0186 0.0670 0.1080 0.0396 0.0560 0.2108 0.1087 0.1743 0.0792 0.6010 0.5765 0.6683 0.4198 1.3840 0.6052 1.1331 1.9596 0.9815 0.9877 3.4104 3.8388 0.5488 1.8276 1.5071 1.1724 0.7914 1.4471 1.6064 2.0411 1.5862 0.8936 4.3151 3.5548 1.7754 0.9716 1.2057 1.1839 1.2855 2.9603 2.0087 1.4144 1.3066 1.3094 1.3769 1.3274 1.3620 16.8649 19.1405 19.1029 5.4654 5.7046 5.7382 5.7755 6.1622 6.1910 6.2782 6.3075 6.3521</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.2109 5.4164 0.8452 0.0208 5.0603 1.9156 0.0489 0.3577 4.4737 0.0020 1.3243 13.7215 0.0166 3.2265 0.0936 1.3084 11.6600 1.0766 3.5253 1.6903 0.1565 22.8189 0.1032 4.5416 23.6850 34.5162 4.9237 7.2978 4.6186 23.4083 2.4146 16.6141 19.2537 10.5685 62.5210 5.2703 4.0640 3.3851 24.8877 5.8364 282.3766 131.8710 11.1675 12.1949 11.2814 39.3398 23.1336 8.1577 127.8817 486.4940 31.2679 21.9001 22.1687 6.1891 25.7207 0.2954 41.2317 17.8633 0.7397 7.1164</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">16 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3">
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            </molecule>
         </module>
      </module>
   </module>
</module>
