<?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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000007397</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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="Cl"
                        id="a1"
                        x3="2.6696"
                        y3="0.0090"
                        z3="-1.7722"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.1246"
                        y3="-0.0028"
                        z3="0.2009"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.5713"
                        y3="-1.2760"
                        z3="0.7349"/>
                  <atom elementType="O" id="a4" x3="2.5986" y3="1.2629" z3="0.7298"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3814"
                        y3="-0.0009"
                        z3="0.1088"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4047"
                        y3="0.0020"
                        z3="-0.0360"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3142"
                        y3="1.2078"
                        z3="0.0795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3160"
                        y3="-1.2081"
                        z3="0.0658"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7072"
                        y3="1.2093"
                        z3="0.0071"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.7090"
                        y3="-1.2067"
                        z3="-0.0066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.8942"
                        y3="0.0036"
                        z3="-0.1121"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.2095"
                        y3="2.1593"
                        z3="0.1065"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.2054"
                        y3="-2.1610"
                        z3="0.0814"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.2378"
                        y3="2.1574"
                        z3="-0.0180"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.2411"
                        y3="-2.1537"
                        z3="-0.0425"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.3159"
                        y3="-0.8796"
                        z3="0.3796"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.3146"
                        y3="0.8811"
                        z3="0.3908"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.2168"
                        y3="0.0105"
                        z3="-1.1579"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 7 H 7 Cl 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.59169999999995</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/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,5,1,3,4,2/E:(2,3)(4,5)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18ClSO1O1C3C3C3C3C3C3CHHHHHHH/rB:s1;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s7;s8;s9;s10;s11;s11;s11;/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-21959.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=000007397.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000007397</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 32 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 31.9720718 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 5 5 6 6 6 7 7 8 8 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 3 4 5 7 8 9 10 11 9 12 10 13 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">2.047 1.4511 1.4513 1.7456 1.3949 1.3948 1.395 1.3949 1.4914 1.3949 1.0864 1.3949 1.0863 1.0868 1.0868 1.0953 1.0953 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 3 3 4 2 2 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">3 4 5 4 5 5 7 8 8 10 11 11 9 12 12 10 13 13 7 14 14 8 15 15 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">106.1292 105.0274 102.416 122.0408 109.1337 110.1461 120.0026 119.9985 119.9988 119.9934 120.0005 120.006 120.0022 121.1983 118.7986 120.0031 121.2489 118.7469 120.0007 120.6772 119.3219 120.0018 120.673 119.325 111.1458 111.1468 110.0683 106.9854 108.6973 108.6963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 3 3 4 4 2 2 8 8 2 2 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 12 12 5 5 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">7 8 7 8 7 8 9 12 9 12 10 13 10 13 7 14 7 14 8 15 8 15 16 17 18 16 17 18 6 14 6 14 6 15 6 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-90.001 90.0605 157.8218 -22.1167 21.318 -158.6206 -179.9433 0.4028 -0.0047 -179.6587 179.9432 -0.4372 0.0047 179.6243 0.0042 179.8271 179.9417 -0.2354 -0.0042 -179.8241 -179.9417 0.2384 -149.5291 -30.4876 89.9914 30.4084 149.4499 -90.0711 0.0003 -179.825 179.6625 -0.1628 -0.0002 179.822 -179.6293 0.193</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">94</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3916 NPrTT= 19165 LenC2= 3584 LenP2D= 11985.</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= 140 RedAO= T EigKep= 7.36D-04 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 7 out of a maximum of 94</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="48">0.00879 0.01089 0.01632 0.01765 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02186 0.07142 0.07336 0.07618 0.11058 0.13688 0.15996 0.15997 0.16000 0.16000 0.16001 0.16009 0.16525 0.21998 0.22471 0.23626 0.24872 0.24996 0.24998 0.25002 0.25105 0.29369 0.33787 0.34209 0.34233 0.34345 0.35161 0.35183 0.35200 0.35234 0.42330 0.42339 0.45804 0.46470 0.46484 0.49048 0.51007 0.95392</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.29456474D-06.</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">0.00140733 0.00000196 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000225 0.00000175 0.00000175</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="84">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="84">4.58103 3.06023 3.06027 3.54477 2.65160 2.65159 2.68432 2.68435 2.86403 2.66734 2.06710 2.66731 2.06710 2.07016 2.07015 2.08477 2.08477 2.09228 1.86629 1.86691 1.74267 2.12275 1.91251 1.91300 2.05552 2.05525 2.17233 2.07448 2.10433 2.10424 2.04224 2.11445 2.12631 2.04229 2.11444 2.12628 2.11746 2.08731 2.07842 2.11743 2.08734 2.07841 1.94946 1.94953 1.92983 1.88922 1.87112 1.87112 -1.58025 1.57428 2.74726 -0.38140 0.37628 -2.75238 -3.11630 0.00512 0.01141 3.13283 3.11638 -0.00506 -0.01133 -3.13277 0.01375 -3.12960 -3.11076 0.02907 -0.01366 3.12969 3.11085 -0.02899 -2.63965 -0.52087 1.56136 0.51932 2.63810 -1.56286 -0.01235 3.13099 -3.13363 0.00971 0.01219 -3.13116 3.13348 -0.00986</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="84">0.00018 -0.00088 -0.00091 0.00010 0.00041 0.00042 0.00045 0.00044 0.00029 -0.00007 0.00020 -0.00006 0.00019 0.00007 0.00007 0.00011 0.00011 0.00007 0.00010 0.00010 -0.00013 -0.00003 0.00002 -0.00007 0.00026 0.00028 -0.00053 -0.00019 0.00009 0.00009 0.00035 -0.00011 -0.00024 0.00034 -0.00011 -0.00024 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00005 -0.00009 -0.00009 0.00002 0.00003 0.00007 0.00007 0.00002 0.00000 -0.00004 -0.00006 0.00005 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00005 -0.00004 0.00000 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="84">0.00419 -0.00162 -0.00164 0.00076 0.00100 0.00102 0.00122 0.00122 0.00143 0.00034 0.00063 0.00034 0.00062 0.00020 0.00020 0.00041 0.00041 0.00037 0.00063 0.00053 -0.00079 -0.00049 0.00018 -0.00011 0.00118 0.00121 -0.00236 -0.00097 0.00049 0.00049 0.00156 -0.00057 -0.00096 0.00152 -0.00056 -0.00093 0.00011 0.00005 -0.00016 0.00015 0.00002 -0.00017 -0.00029 -0.00029 0.00033 -0.00043 0.00036 0.00036 0.00110 -0.00065 0.00070 -0.00105 0.00129 -0.00047 -0.00196 -0.00077 -0.00004 0.00115 0.00199 0.00072 0.00007 -0.00120 -0.00047 -0.00081 -0.00127 -0.00161 0.00050 0.00083 0.00130 0.00163 0.00087 -0.00010 0.00039 0.00008 -0.00089 -0.00041 0.00023 0.00057 -0.00098 -0.00064 -0.00028 -0.00061 0.00100 0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="84">-0.00027 -0.00088 -0.00089 -0.00067 -0.00006 -0.00006 -0.00019 -0.00020 -0.00051 -0.00062 0.00002 -0.00062 0.00002 -0.00002 -0.00001 -0.00010 -0.00010 -0.00021 0.00015 0.00010 -0.00052 0.00013 0.00007 -0.00006 0.00021 0.00029 -0.00050 0.00004 -0.00002 -0.00002 0.00031 0.00017 -0.00052 0.00033 0.00019 -0.00055 -0.00009 0.00028 -0.00019 -0.00011 0.00028 -0.00017 -0.00053 -0.00054 0.00008 0.00024 0.00042 0.00042 0.00022 0.00000 0.00027 0.00005 0.00007 -0.00014 0.00163 -0.00010 0.00187 0.00014 -0.00169 0.00010 -0.00193 -0.00014 -0.00002 0.00016 0.00004 0.00021 -0.00005 -0.00016 -0.00010 -0.00021 0.00018 -0.00028 -0.00006 0.00023 -0.00023 -0.00001 -0.00083 -0.00101 0.00090 0.00073 0.00095 0.00106 -0.00084 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="84">0.00392 -0.00250 -0.00253 0.00009 0.00094 0.00097 0.00103 0.00102 0.00092 -0.00029 0.00064 -0.00028 0.00064 0.00019 0.00019 0.00032 0.00032 0.00016 0.00078 0.00063 -0.00131 -0.00035 0.00026 -0.00017 0.00138 0.00150 -0.00286 -0.00093 0.00047 0.00047 0.00187 -0.00040 -0.00148 0.00184 -0.00037 -0.00148 0.00002 0.00032 -0.00034 0.00004 0.00030 -0.00034 -0.00082 -0.00083 0.00041 -0.00020 0.00078 0.00078 0.00132 -0.00065 0.00097 -0.00101 0.00137 -0.00061 -0.00033 -0.00087 0.00182 0.00128 0.00030 0.00081 -0.00185 -0.00134 -0.00048 -0.00066 -0.00123 -0.00140 0.00045 0.00067 0.00120 0.00142 0.00105 -0.00037 0.00033 0.00030 -0.00112 -0.00042 -0.00061 -0.00044 -0.00008 0.00009 0.00067 0.00045 0.00017 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="84">4.58494 3.05773 3.05774 3.54486 2.65254 2.65256 2.68535 2.68537 2.86495 2.66706 2.06775 2.66703 2.06774 2.07034 2.07034 2.08509 2.08509 2.09244 1.86707 1.86754 1.74136 2.12241 1.91277 1.91283 2.05691 2.05675 2.16947 2.07355 2.10480 2.10471 2.04412 2.11405 2.12483 2.04413 2.11407 2.12480 2.11748 2.08763 2.07807 2.11747 2.08764 2.07807 1.94865 1.94870 1.93024 1.88902 1.87189 1.87189 -1.57892 1.57363 2.74823 -0.38240 0.37765 -2.75299 -3.11663 0.00426 0.01323 3.13412 3.11668 -0.00424 -0.01318 -3.13411 0.01326 -3.13026 -3.11199 0.02767 -0.01321 3.13036 3.11204 -0.02757 -2.63860 -0.52124 1.56169 0.51962 2.63698 -1.56328 -0.01296 3.13055 -3.13371 0.00980 0.01286 -3.13070 3.13364 -0.00992</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">0.000909 0.000206 0.004696 0.001407</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">-5.999443e-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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 2 5 5 6 6 6 7 7 8 8 9 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 3 4 5 7 8 9 10 11 9 12 10 13 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">2.4242 1.6194 1.6194 1.8758 1.4032 1.4032 1.4205 1.4205 1.5156 1.4115 1.0939 1.4115 1.0939 1.0955 1.0955 1.1032 1.1032 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0002|-DE/DX =   -0.0009|-DE/DX =   -0.0009|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0004|-DE/DX =    0.0003|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 3 3 4 2 2 7 9 9 10 5 5 9 5 5 10 6 6 7 6 6 8 6 6 6 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">3 4 5 4 5 5 7 8 8 10 11 11 9 12 12 10 13 13 7 14 14 8 15 15 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">106.9308 106.9662 99.8475 121.6248 109.5788 109.607 117.7727 117.7572 124.4656 118.8591 120.5694 120.5643 117.012 121.1488 121.8287 117.0143 121.1485 121.8267 121.3216 119.5938 119.0846 121.3197 119.5959 119.0843 111.696 111.6999 110.5712 108.2443 107.207 107.2071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 3 3 4 4 2 2 8 8 2 2 7 7 10 10 11 11 9 9 11 11 9 9 9 10 10 10 5 5 12 12 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">7 8 7 8 7 8 9 12 9 12 10 13 10 13 7 14 7 14 8 15 8 15 16 17 18 16 17 18 6 14 6 14 6 15 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">-90.5415 90.1996 157.4065 -21.8523 21.5592 -157.6996 -178.5508 0.2936 0.6537 179.4982 178.5554 -0.2898 -0.6493 -179.4944 0.7877 -179.3129 -178.2336 1.6658 -0.7829 179.318 178.2384 -1.6607 -151.2407 -29.8436 89.4592 29.7548 151.1519 -89.5453 -0.7075 179.3926 -179.5435 0.5566 0.6984 -179.402 179.5352</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="2.6696"
                                 y3="0.0090"
                                 z3="-1.7722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.1246"
                                 y3="-0.0028"
                                 z3="0.2009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.5713"
                                 y3="-1.2760"
                                 z3="0.7349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.5986" y3="1.2629" z3="0.7298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.3814"
                                 y3="-0.0009"
                                 z3="0.1088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4047"
                                 y3="0.0020"
                                 z3="-0.0360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3142"
                                 y3="1.2078"
                                 z3="0.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3160"
                                 y3="-1.2081"
                                 z3="0.0658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7072"
                                 y3="1.2093"
                                 z3="0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.7090"
                                 y3="-1.2067"
                                 z3="-0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.8942"
                                 y3="0.0036"
                                 z3="-0.1121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.2095"
                                 y3="2.1593"
                                 z3="0.1065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.2054"
                                 y3="-2.1610"
                                 z3="0.0814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.2378"
                                 y3="2.1574"
                                 z3="-0.0180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.2411"
                                 y3="-2.1537"
                                 z3="-0.0425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.3159"
                                 y3="-0.8796"
                                 z3="0.3796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.3146"
                                 y3="0.8811"
                                 z3="0.3908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.2168"
                                 y3="0.0105"
                                 z3="-1.1579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 7 Cl 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.59169999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">0.74388 1.22395 0.97449 1.01226 1.09127 0.91406 1.80060 1.80217 1.78554 0.22777 0.22725 0.22840 0.89294 0.91754 0.70296 0.95609 0.96707 0.59953 0.74095 1.22750 0.97553 1.00617 1.14224 0.54702 1.80083 1.80062 1.79820 0.20766 0.20698 0.20868 0.76726 0.76104 0.71877 0.47320 0.23698 0.53438 1.13259 0.85898 0.96538 1.01190 1.23053 1.00774 1.15077 0.44043 0.29433 0.39313 1.13259 0.85898 0.96551 1.01155 1.22246 1.00956 1.15651 0.43698 0.29664 0.39488 1.17423 0.81392 0.74643 0.54364 0.82849 0.96351 0.88047 -0.13018 0.02668 0.27153 1.17441 0.81398 0.76715 0.34925 0.92615 0.93232 0.72937 -0.13000 -0.24576 0.19970 1.17436 0.81401 0.75637 0.52510 0.93591 0.94639 0.74307 -0.00282 0.12000 0.19876 1.17436 0.81401 0.75650 0.52428 0.93571 0.94663 0.74291 -0.00570 0.12077 0.19759 1.17435 0.81403 0.75389 0.53611 0.92185 0.94406 0.76957 0.08411 0.14377 0.23178 1.17435 0.81403 0.75387 0.53639 0.92190 0.94401 0.76954 0.08443 0.14341 0.23196 1.17414 0.81430 0.72546 0.72022 0.87740 0.94643 0.93659 0.13106 0.24476 0.22877 0.51276 0.20389 0.51270 0.20344 0.51761 0.22681 0.51756 0.22683 0.51249 0.25445 0.51248 0.25445 0.50962 0.24157</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.8382 0.0081 -0.8469</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.7810 -76.3145 -83.4033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0431 -1.9954 0.0958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9481 4.5185 -2.5704 -0.0431 -1.9954 0.0958</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-160.0344 -0.0295 33.9993 -53.3299 -0.3238 1.9283 -34.1417 0.0101 6.6491 -0.0138</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2529.0422 -409.7237 -364.3310 -1.5968 69.4838 0.0144 0.7074 93.3217 -0.0068 -518.1186 -501.9177 -145.9683 0.1331 12.7553 -0.0637</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.777024"
                                 y3="0.002211"
                                 z3="-2.115915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.205911"
                                 y3="-0.003293"
                                 z3="0.240019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.707939"
                                 y3="-1.419643"
                                 z3="0.843665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.712031"
                                 y3="1.40793"
                                 z3="0.852257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.334179"
                                 y3="-0.000714"
                                 z3="0.116395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.449971"
                                 y3="0.002456"
                                 z3="-0.019993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.317503"
                                 y3="1.241619"
                                 z3="0.088276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.319669"
                                 y3="-1.241512"
                                 z3="0.074381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.727559"
                                 y3="1.224627"
                                 z3="0.026793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.729673"
                                 y3="-1.221428"
                                 z3="0.013007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.961841"
                                 y3="0.004296"
                                 z3="-0.125929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.246785"
                                 y3="2.177678"
                                 z3="0.131999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.242984"
                                 y3="-2.17898"
                                 z3="0.107681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.271492"
                                 y3="2.175434"
                                 z3="0.013461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.275215"
                                 y3="-2.171097"
                                 z3="-0.011117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.404437"
                                 y3="-0.892279"
                                 z3="0.340268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.403133"
                                 y3="0.895482"
                                 z3="0.351704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.277461"
                                 y3="0.011313"
                                 z3="-1.187152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 7 Cl 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.59169999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7O2S.Cl/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,5,3,4,2;1/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;/rA:18Cl0S3O1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.424174 0.000000 3.284137 1.619403 0.000000 3.284861 1.619427 2.827590 0.000000 3.309185 1.875812 2.859549 2.860061 0.000000 5.631551 4.663140 5.419622 5.420557 2.787490 0.000000 3.996334 2.817880 4.099540 3.128802 1.403164 2.468738 0.000000 3.991710 2.817654 3.128888 4.100712 1.403161 2.468714 2.483171 0.000000 5.135831 4.126190 5.228106 4.519397 2.400052 1.420483 1.411498 2.840116 0.000000 5.132243 4.126040 4.519035 5.229398 2.400066 1.420497 2.840157 1.411482 2.446095 0.000000 7.026547 6.178604 6.888664 6.889674 4.302852 1.515579 3.854615 3.854554 2.550402 2.550349 0.000000 4.023417 2.933681 4.416386 2.681179 2.180200 3.468023 1.093864 3.466273 2.194859 3.933760 4.743696 0.000000 4.015387 2.933294 2.682214 4.417750 2.180192 3.467992 3.466269 1.093862 3.933716 2.194822 4.743609 4.356728 0.000000 5.894460 4.984508 6.197464 5.111570 3.396430 2.180552 2.166953 3.935587 1.095479 3.439802 2.755095 2.521066 5.029154 0.000000 5.888850 4.984268 5.111473 6.198989 3.396433 2.180585 3.935625 2.166933 3.439812 1.095476 2.755036 5.029195 2.521011 4.346602 0.000000 7.642403 6.670611 7.149644 7.496480 4.826954 2.179513 4.617364 4.108283 3.427132 2.714738 1.103212 5.576905 4.827858 3.750616 2.508472 0.000000 7.644719 6.670813 7.494610 7.151134 4.827076 2.179564 4.108721 4.617178 2.715254 3.426867 1.103215 4.828461 5.576582 2.509299 3.750144 1.787798 0.000000 7.115367 6.638611 7.414019 7.413686 4.792349 2.168424 4.338392 4.338797 3.073727 3.074290 1.107186 5.186724 5.187331 3.185719 3.186685 1.779218 1.779221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5544191 0.4353947 0.4316488</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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3916 NPrTT= 19165 LenC2= 3548 LenP2D= 11772.</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= 140 RedAO= T EigKep= 8.81D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18.</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">-1278.05074017692</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.86065855325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.190081623673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.44316224969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.582503696444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51686821806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073705968367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58532016234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068451944283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58633197427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001011811928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58683727770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000505303432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58684044419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003166495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58685847335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018029157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687471908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016245728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687461015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000108927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687486954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687510069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687511745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687511822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687511832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687511830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.58687511832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1278.58687512</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">1.276089590661e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.644322074568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.277297646127e+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=50194271.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79346 IEndB=       79346 NGot=  2818572288 MDV=  2769779558</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779558 LenY=  2769759517</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=   9870 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">-2.69034548e+00 3.18270037e-03 -3.33185189e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 16 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026733192 -0.000314831 -0.103107906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083505996 0.000514442 -0.027979529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053535529 -0.151290662 0.066735694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054693412 0.149954045 0.067411461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045463353 0.001080603 -0.003067746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016048288 0.000090655 0.000922678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005833406 0.015135976 -0.001553753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005777636 -0.015340692 -0.001671170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006277008 0.006274903 0.000900353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006297688 -0.006217547 0.000786949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007125489 -0.000023650 0.004260332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005918429 0.004057579 0.001161520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005989101 -0.004003562 0.001193903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003484204 0.004237772 0.000290594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003434654 -0.004200857 0.000231480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003340000 -0.005181884 -0.000128646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003332685 0.005185316 -0.000062940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005320732 0.000042392 -0.006323273</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.151290662</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.039144414</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67187076504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67187461786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003852816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67179903131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075586547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67189366499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094633684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67189919270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005527703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67189926368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67189937997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67189941304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67189941385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67189941395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67189941396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1278.67189941</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274279041703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.546283303292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.229869445578e+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=50194271.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79346 IEndB=       79346 NGot=  2818572288 MDV=  2769779558</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2769779558 LenY=  2769759517</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=   9870 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-100.688301 -88.324039 -18.812659 -18.812620 -9.991091 -9.962787 -9.960176 -9.960151 -9.949372 -9.949353 -9.923212 -9.165605 -7.915911 -6.991531 -6.978155 -6.978107 -5.936232 -5.933817 -5.932645 -1.009348 -0.923747 -0.833633 -0.760375 -0.725695 -0.725052 -0.682476 -0.628481 -0.598912 -0.561340 -0.507586 -0.466549 -0.454291 -0.447227 -0.428954 -0.428369 -0.424273 -0.407025 -0.374952 -0.361834 -0.357710 -0.345020 -0.291828 -0.289156 -0.280123 -0.279550 -0.272689 -0.271909 -0.257947 -0.256445 -0.186217 -0.104532 -0.083265 -0.060703 -0.023775 -0.013865 0.052476 0.067032 0.083436 0.106353 0.119127 0.128065 0.130304 0.148204 0.150279 0.170660 0.182409 0.217649 0.234605 0.249052 0.256862 0.277402 0.299582 0.304482 0.317407 0.321868 0.323741 0.345244 0.356294 0.360525 0.379317 0.381611 0.386373 0.391255 0.415107 0.439900 0.456206 0.497745 0.499164 0.507190 0.576500 0.581394 0.589523 0.595295 0.604354 0.623521 0.669477 0.681356 0.685465 0.712073 0.712829 0.758673 0.768939 0.782338 0.793492 0.802270 0.850951 0.864910 0.913721 0.944539 0.954892 0.970249 1.001833 1.054087 1.056352 1.131456 1.174213 1.237536 1.285211 1.332695 1.403191 1.435616 5.016161 5.034776 5.053483 5.881023 5.884516 5.913098 7.261532 8.533089 22.243372 22.482035 22.527406 22.571596 22.615767 22.654518 22.733287 41.362881 41.386823 191.490890 217.384277</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">137.017404 121.098081 29.118341 29.118354 15.953348 15.956720 15.953476 15.955715 15.954081 15.955811 15.955820 21.399880 18.405902 20.481106 20.498855 20.498845 17.467462 17.474023 17.477581 2.655829 2.883551 1.547018 1.826757 1.627600 2.833794 2.128793 2.309335 1.470349 1.630039 1.681959 1.446857 1.610452 2.038966 2.517469 1.471811 1.193071 0.943771 1.172260 1.094660 1.537673 1.335830 2.275700 2.219745 2.315587 2.324434 1.596093 1.245387 2.422625 2.041297 3.061792 2.392708 1.397023 2.411150 2.821749 2.924771 1.729559 1.120782 1.213933 1.142975 1.332293 1.282907 1.264066 1.396962 0.975700 0.807383 1.214168 1.387309 1.077882 1.311929 1.253207 1.636751 1.361996 2.146869 1.191217 2.274318 1.857810 1.747337 1.588247 2.096337 2.412939 2.021830 1.908222 1.538338 2.385609 2.188857 1.635739 2.724937 2.211588 2.888566 2.755256 3.462928 2.661250 2.756559 2.641439 1.980089 2.701951 2.654838 2.769141 3.044536 2.515137 2.874810 2.733459 2.564259 2.490922 3.236161 2.813972 3.142838 3.051813 3.048687 3.118152 2.871873 3.015022 2.628672 2.640678 2.589733 2.677215 2.529047 3.177394 4.325137 3.329954 4.472593 13.852854 13.831893 13.887000 16.515651 16.518071 16.539513 29.706302 34.687705 57.408372 57.411446 57.407611 57.403323 57.383575 57.395771 57.383120 105.858164 105.855408 495.273603 561.546515</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.274279041703D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT525.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T20:51:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl S O O C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.067803 0.845983 -0.485804 -0.485663 -0.118727 0.483431 -0.211138 -0.207060 -0.373530 -0.373885 -0.799127 0.283351 0.283858 0.255585 0.255602 0.233058 0.233067 0.248801</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="44">-9.96279 -9.96018 -9.96015 -9.94937 -9.94935 -9.92321 -9.16561 -7.91591 -6.99153 -6.97816 -6.97811 -5.93623 -5.93382 -5.93265 -1.00935 -0.92375 -0.83363 -0.76038 -0.72570 -0.72505 -0.68248 -0.62848 -0.59891 -0.56134 -0.50759 -0.46655 -0.45429 -0.44723 -0.42895 -0.42837 -0.42427 -0.40702 -0.37495 -0.36183 -0.35771 -0.34502 -0.29183 -0.28916 -0.28012 -0.27955 -0.27269 -0.27191 -0.25795 -0.25644</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.18622 -0.10453 -0.08327 -0.06070 -0.02377 -0.01386 0.05248 0.06703 0.08344 0.10635 0.11913 0.12806 0.13030 0.14820 0.15028 0.17066 0.18241 0.21765 0.23460 0.24905 0.25686 0.27740 0.29958 0.30448 0.31741 0.32187 0.32374 0.34524 0.35629 0.36052 0.37932 0.38161 0.38637 0.39126 0.41511 0.43990 0.45621 0.49774 0.49916 0.50719 0.57650 0.58139 0.58952 0.59529 0.60435 0.62352 0.66948 0.68136 0.68546 0.71207 0.71283 0.75867 0.76894 0.78234 0.79349 0.80227 0.85095 0.86491 0.91372 0.94454 0.95489 0.97025 1.00183 1.05409 1.05635 1.13146 1.17421 1.23754 1.28521 1.33270 1.40319 1.43562 5.01616 5.03478 5.05348 5.88102 5.88452 5.91310 7.26153 8.53309 22.24337 22.48204 22.52741 22.57160 22.61577 22.65452 22.73329 41.36288 41.38682 191.49089 217.38428</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">0.74388 1.22397 0.97444 1.01325 1.08601 0.94280 1.80118 1.80192 1.78251 0.22882 0.22858 0.23118 0.88791 0.89965 0.63427 1.01885 1.02706 0.68244 0.74109 1.22730 0.97837 1.00525 1.15455 0.62310 1.79770 1.79557 1.79693 0.20908 0.20791 0.21087 0.70966 0.69722 0.67535 0.47027 0.22156 0.58268 1.13292 0.85882 0.99018 1.01240 1.22289 0.91385 1.10360 0.47686 0.32479 0.42275 1.13292 0.85882 0.99020 1.01236 1.22220 0.91627 1.10186 0.47652 0.32609 0.42187 1.17447 0.81390 0.75378 0.59980 0.74231 0.95977 0.86690 -0.06290 -0.02517 0.26876 1.17447 0.81404 0.76512 0.38495 0.91374 0.91570 0.72624 -0.12401 -0.22637 0.20296 1.17439 0.81405 0.75726 0.53795 0.92539 0.93859 0.74890 0.01270 0.10111 0.20399 1.17439 0.81406 0.75728 0.53782 0.92526 0.93881 0.74881 0.01230 0.10154 0.20363 1.17440 0.81406 0.75495 0.55261 0.90872 0.93754 0.76190 0.07487 0.13856 0.23585 1.17440 0.81406 0.75496 0.55260 0.90878 0.93753 0.76184 0.07525 0.13823 0.23596 1.17418 0.81434 0.72353 0.73504 0.86371 0.94291 0.93142 0.13116 0.24913 0.22902 0.50624 0.20482 0.50625 0.20486 0.51319 0.23512 0.51319 0.23512 0.50881 0.25670 0.50880 0.25670 0.50437 0.24638</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl S O O C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.208709 0.895571 -0.459040 -0.459096 -0.091612 0.453165 -0.214345 -0.213891 -0.353451 -0.353601 -0.794437 0.288933 0.288896 0.251686 0.251691 0.234487 0.234501 0.249251</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">-3.08527494e+00 3.88592707e-03 9.65107421e-02</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">-7.8420 0.0099 0.2453</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8458</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.3298 -75.7838 -86.0686</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0086 1.0122 0.0588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2691 6.2769 -4.0079 0.0086 1.0122 0.0588</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-187.2997 0.1747 44.4745 -57.0548 0.0849 10.9545 -42.7337 0.0178 10.1214 -0.0775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2698.7942 -440.2513 -487.4918 0.8641 122.3185 1.2749 -0.0647 130.4667 -0.7008 -550.0709 -568.4613 -173.0804 -0.1036 23.0448 0.1868</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">-1278.6718994</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.303E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.389E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6869865,4.6667337,-2.9797472,0.0064085,0.7525333,0.0437049</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H7Cl1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.0852749 0.0038859 0.0965107</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.77702415"
                        y3="0.0022114"
                        z3="-2.11591459">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002017 0.000003961 -0.000185200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000698360 -0.000015996 0.000738495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000278543 0.000800028 -0.000261884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000314957 -0.000808680 -0.000279097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.001117929 0.000022144 0.000172131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000332103 -0.000001810 -0.000026747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000718265 -0.000248544 -0.000086467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000722427 0.000240805 -0.000078715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000368632 0.000454296 0.000043459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000367144 -0.000447682 0.000041750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000318529 0.000000156 -0.000180091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000050078 0.000199429 0.000000429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000046303 -0.000199548 -0.000002880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004100 0.000079636 -0.000019259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001404 -0.000079533 -0.000018948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000014100 -0.000078905 0.000109528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000015332 0.000079161 0.000110585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003459 0.000001084 -0.000077089</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.20591141"
                        y3="-0.0032935"
                        z3="0.24001871"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.70793921"
                        y3="-1.41964322"
                        z3="0.84366532"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.71203113"
                        y3="1.4079303"
                        z3="0.85225653"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.33417891"
                        y3="-0.00071367"
                        z3="0.11639521"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.44997071"
                        y3="0.00245587"
                        z3="-0.01999332"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.31750258"
                        y3="1.24161877"
                        z3="0.08827628"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.31966856"
                        y3="-1.24151199"
                        z3="0.07438081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.72755865"
                        y3="1.22462719"
                        z3="0.02679308"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.72967269"
                        y3="-1.22142814"
                        z3="0.01300712"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.96184149"
                        y3="0.00429621"
                        z3="-0.12592893"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.24678483"
                        y3="2.17767791"
                        z3="0.13199939"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.24298366"
                        y3="-2.17898017"
                        z3="0.10768054"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.2714922"
                        y3="2.1754339"
                        z3="0.01346137"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.27521476"
                        y3="-2.17109675"
                        z3="-0.01111744"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.40443686"
                        y3="-0.89227888"
                        z3="0.3402685"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.40313343"
                        y3="0.89548187"
                        z3="0.35170369"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.27746139"
                        y3="0.01131292"
                        z3="-1.18715224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.59169999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H7O2S.Cl/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,5,3,4,2;1/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;/rA:18Cl0S3O1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000007397</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H7ClO2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.77702"
                        y3="0.00221"
                        z3="-2.11592"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.20591"
                        y3="-0.00329"
                        z3="0.24002"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.70794"
                        y3="-1.41964"
                        z3="0.84367"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.71203"
                        y3="1.40793"
                        z3="0.85226"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.33418"
                        y3="-0.00071"
                        z3="0.1164"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.44997"
                        y3="0.00246"
                        z3="-0.01999"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3175"
                        y3="1.24162"
                        z3="0.08828"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.31967"
                        y3="-1.24151"
                        z3="0.07438"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.72756"
                        y3="1.22463"
                        z3="0.02679"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.72967"
                        y3="-1.22143"
                        z3="0.01301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.96184"
                        y3="0.0043"
                        z3="-0.12593"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.24679"
                        y3="2.17768"
                        z3="0.1320"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.24298"
                        y3="-2.17898"
                        z3="0.10768"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.27149"
                        y3="2.17543"
                        z3="0.01346"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.27522"
                        y3="-2.1711"
                        z3="-0.01112"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.40444"
                        y3="-0.89228"
                        z3="0.34027"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.40313"
                        y3="0.89548"
                        z3="0.3517"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.27746"
                        y3="0.01131"
                        z3="-1.18715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
               </bondArray>
               <formula concise="C 7 H 7 Cl 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">183.59169999999995</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/C7H7O2S.Cl/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,5,3,4,2;1/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;/rA:18Cl0S3O1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s7;s8;s9;s10;s11;s11;s11;/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-4466.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=000007397-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000007397</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 32 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 31.9720718 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.001106 0.000332 0.092944 0.025663</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.530420e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">763.4629251498</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.777024"
                                 y3="0.002211"
                                 z3="-2.115915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.205911"
                                 y3="-0.003293"
                                 z3="0.240019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.707939"
                                 y3="-1.419643"
                                 z3="0.843665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.712031"
                                 y3="1.40793"
                                 z3="0.852257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.334179"
                                 y3="-0.000714"
                                 z3="0.116395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.449971"
                                 y3="0.002456"
                                 z3="-0.019993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.317503"
                                 y3="1.241619"
                                 z3="0.088276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.319669"
                                 y3="-1.241512"
                                 z3="0.074381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.727559"
                                 y3="1.224627"
                                 z3="0.026793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.729673"
                                 y3="-1.221428"
                                 z3="0.013007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.961841"
                                 y3="0.004296"
                                 z3="-0.125929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.246785"
                                 y3="2.177678"
                                 z3="0.131999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.242984"
                                 y3="-2.17898"
                                 z3="0.107681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.271492"
                                 y3="2.175434"
                                 z3="0.013461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.275215"
                                 y3="-2.171097"
                                 z3="-0.011117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.404437"
                                 y3="-0.892279"
                                 z3="0.340268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.403133"
                                 y3="0.895482"
                                 z3="0.351704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.277461"
                                 y3="0.011313"
                                 z3="-1.187152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 7 Cl 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.59169999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7O2S.Cl/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,5,3,4,2;1/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;/rA:18Cl0S3O1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.424175 0.000000 3.284137 1.619404 0.000000 3.284861 1.619427 2.827589 0.000000 3.309185 1.875812 2.859549 2.860061 0.000000 5.631551 4.663140 5.419622 5.420557 2.787490 0.000000 3.996334 2.817880 4.099540 3.128802 1.403165 2.468738 0.000000 3.991710 2.817654 3.128888 4.100712 1.403161 2.468714 2.483171 0.000000 5.135832 4.126189 5.228105 4.519397 2.400053 1.420482 1.411498 2.840116 0.000000 5.132243 4.126040 4.519036 5.229398 2.400066 1.420496 2.840157 1.411482 2.446095 0.000000 7.026546 6.178603 6.888663 6.889674 4.302852 1.515578 3.854614 3.854553 2.550402 2.550348 0.000000 4.023417 2.933680 4.416386 2.681179 2.180200 3.468023 1.093864 3.466273 2.194860 3.933760 4.743696 0.000000 4.015387 2.933293 2.682213 4.417749 2.180192 3.467992 3.466269 1.093862 3.933716 2.194822 4.743608 4.356728 0.000000 5.894460 4.984508 6.197463 5.111569 3.396430 2.180552 2.166952 3.935587 1.095479 3.439802 2.755095 2.521066 5.029154 0.000000 5.888851 4.984269 5.111473 6.198990 3.396433 2.180585 3.935625 2.166933 3.439812 1.095477 2.755036 5.029196 2.521012 4.346602 0.000000 7.642403 6.670611 7.149644 7.496480 4.826954 2.179513 4.617364 4.108283 3.427132 2.714738 1.103212 5.576906 4.827859 3.750616 2.508472 0.000000 7.644719 6.670812 7.494610 7.151134 4.827076 2.179563 4.108720 4.617178 2.715253 3.426866 1.103215 4.828461 5.576582 2.509298 3.750144 1.787798 0.000000 7.115367 6.638610 7.414018 7.413685 4.792348 2.168423 4.338391 4.338796 3.073726 3.074289 1.107185 5.186723 5.187331 3.185719 3.186685 1.779217 1.779221 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H7ClO2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.455148"
                                 y3="-0.054572"
                                 z3="1.719736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.674397"
                                 y3="0.018438"
                                 z3="-0.574109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.121384"
                                 y3="-1.374343"
                                 z3="-1.26897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.122083"
                                 y3="1.451855"
                                 z3="-1.180275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.178624"
                                 y3="0.009247"
                                 z3="-0.282734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.939214"
                                 y3="-0.003462"
                                 z3="0.103377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.826276"
                                 y3="1.247253"
                                 z3="-0.153282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.824898"
                                 y3="-1.234882"
                                 z3="-0.224981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.225066"
                                 y3="1.222491"
                                 z3="0.034069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.22368"
                                 y3="-1.222586"
                                 z3="-0.036464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.435423"
                                 y3="-0.011337"
                                 z3="0.344776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.269072"
                                 y3="2.186523"
                                 z3="-0.215206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.26666"
                                 y3="-2.168385"
                                 z3="-0.341063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.766469"
                                 y3="2.170086"
                                 z3="0.129053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.763965"
                                 y3="-2.174711"
                                 z3="0.003798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.917342"
                                 y3="-0.893167"
                                 z3="-0.110426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.918718"
                                 y3="0.893925"
                                 z3="-0.060208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.654293"
                                 y3="-0.041994"
                                 z3="1.429679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 7 Cl 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">183.59169999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H7O2S.Cl/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,10,7,8,6,5,3,4,2;1/E:(2,3)(4,5)(8,9);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3;/rA:18Cl0S3O1O1C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;s5;s5;s6s7;s6s8;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5544189 0.4353947 0.4316488</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= 3916 NPrTT= 19165 LenC2= 3548 LenP2D= 11772.</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= 140 RedAO= T EigKep= 8.81D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18.</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">-1278.12665470089</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.26509746564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138442764748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.78594504086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.479152424775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.04379750286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257852461997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.55516776623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.511370263368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.57440607367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019238307443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.66733385018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092927776506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.66610641375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001227436426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67012535741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004018943660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67183488556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001709528147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67186612780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031242241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67187269146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006563659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190504577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032354310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190426377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000781999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190418526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190534962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001164366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190541635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190546104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190546391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190546405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190546409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.67190546409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1278.67190546</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274279111238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.546283392926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.229869451073e+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=50194219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79294 IEndB=       79294 NGot=   402653184 MDV=   353860506</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860506 LenY=   353840465</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=   9870 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 402652860 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=50120487.</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= 9870 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 7.82D-15 1.75D-09 XBig12= 5.70D+02 1.68D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 7.82D-15 1.75D-09 XBig12= 4.73D+02 7.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 7.82D-15 1.75D-09 XBig12= 5.04D+00 6.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 7.82D-15 1.75D-09 XBig12= 8.52D-03 1.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 4 Test12= 7.82D-15 1.75D-09 XBig12= 1.66D-06 1.93D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 7.82D-15 1.75D-09 XBig12= 1.91D-10 1.95D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.82D-15 1.75D-09 XBig12= 3.47D-14 3.28D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 274 with 57 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 123.00 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">167.781 0.061 109.039 -1.488 0.417 92.193</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">301.818 0.440 320.953 -13.128 0.364 299.121</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">PT514.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T22:24:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-100.68830 -88.32403 -18.81266 -18.81262 -9.99109 -9.96279 -9.96018 -9.96016 -9.94938 -9.94936 -9.92321 -9.16560 -7.91591 -6.99153 -6.97815 -6.97810 -5.93623 -5.93381 -5.93264 -1.00935 -0.92375 -0.83363 -0.76038 -0.72570 -0.72505 -0.68248 -0.62848 -0.59891 -0.56134 -0.50759 -0.46655 -0.45429 -0.44723 -0.42895 -0.42837 -0.42427 -0.40703 -0.37495 -0.36184 -0.35771 -0.34502 -0.29183 -0.28916 -0.28013 -0.27955 -0.27269 -0.27191 -0.25794 -0.25644</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="91">-0.18622 -0.10454 -0.08327 -0.06070 -0.02378 -0.01386 0.05248 0.06703 0.08344 0.10635 0.11913 0.12807 0.13030 0.14820 0.15028 0.17065 0.18240 0.21763 0.23460 0.24904 0.25682 0.27740 0.29955 0.30447 0.31740 0.32184 0.32375 0.34524 0.35629 0.36050 0.37932 0.38162 0.38635 0.39126 0.41512 0.43988 0.45623 0.49773 0.49916 0.50720 0.57648 0.58139 0.58953 0.59528 0.60435 0.62348 0.66951 0.68135 0.68545 0.71205 0.71288 0.75867 0.76894 0.78234 0.79350 0.80223 0.85096 0.86492 0.91372 0.94453 0.95490 0.97025 1.00187 1.05409 1.05636 1.13145 1.17418 1.23755 1.28521 1.33269 1.40319 1.43560 5.01614 5.03477 5.05351 5.88100 5.88449 5.91310 7.26156 8.53308 22.24337 22.48203 22.52740 22.57159 22.61577 22.65452 22.73329 41.36288 41.38682 191.49090 217.38428</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl S O O C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.208706 0.895609 -0.459035 -0.459097 -0.091742 0.453329 -0.214281 -0.213849 -0.353476 -0.353716 -0.794464 0.288910 0.288879 0.251694 0.251719 0.234485 0.234500 0.249240</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl S O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.208706 0.895609 -0.459035 -0.459097 -0.091742 0.453329 0.074629 0.075030 -0.101782 -0.101997 -0.076239</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">3.08149262e+00 -5.26372735e-03 1.81381289e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.67780929e+02 6.05655607e-02 1.09038569e+02 -1.48819264e+00 4.17273100e-01 9.21929344e+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">-54.8948 -13.2881 -3.5327 -0.0003 0.0016 0.0031 17.9934 37.0107 59.4904</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="48">-54.3363 35.9058 59.4708 129.7985 130.2820 180.3810 220.8032 244.0229 293.6669 295.8887 376.6043 396.9962 405.6985 422.0202 501.9559 582.2808 616.2303 697.0760 775.0017 822.2008 823.6886 837.0507 957.0930 961.7298 983.0126 983.9482 991.6725 1045.7840 1048.1414 1121.0257 1186.6218 1219.7255 1298.3164 1384.6732 1391.9424 1399.4159 1466.8385 1469.2140 1473.3159 1586.8863 1592.9519 2983.9280 3067.0730 3098.3581 3143.9619 3145.3778 3171.0208 3173.5859</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">1.0187 4.8247 7.6961 5.4590 6.9328 16.3987 9.3980 15.8198 4.6254 5.3312 3.4832 12.6138 2.8640 9.1440 3.2619 6.0774 6.9524 3.3345 4.7661 1.3397 16.9724 1.2455 13.9528 1.2947 1.3784 6.2479 1.4321 2.3771 1.6073 1.2841 1.1278 3.1287 1.2585 6.9177 2.8023 1.2141 2.3269 1.1101 1.0613 5.8681 6.9417 1.0396 1.0941 1.1003 1.0896 1.0899 1.0956 1.0970</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0018 0.0037 0.0160 0.0542 0.0693 0.3144 0.2700 0.5550 0.2350 0.2750 0.2911 1.1713 0.2777 0.9595 0.4842 1.2140 1.5555 0.9546 1.6866 0.5336 6.7845 0.5142 7.5305 0.7056 0.7848 3.5639 0.8298 1.5317 1.0404 0.9508 0.9356 2.7424 1.2499 7.8146 3.1990 1.4009 2.9498 1.4118 1.3573 8.7064 10.3781 5.4536 6.0638 6.2233 6.3454 6.3530 6.4909 6.5095</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.6122 0.0030 0.3752 1.6908 2.6207 0.9822 7.6160 2.7811 1.1980 11.3522 0.0151 28.8709 0.0075 109.9228 78.6746 19.2441 0.1622 1.4586 1.9708 56.0870 67.0432 0.4197 52.9529 1.6946 0.0911 1.0838 2.7644 27.2229 16.9362 9.2900 11.2219 9.0074 2.5211 1.9883 11.5788 20.1672 18.0596 17.9765 14.0405 25.1533 0.0021 14.0858 17.4755 12.9196 11.3283 3.7362 0.1673 9.1557</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 16 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.07 -0.28 0.48 0.07 -0.25 -0.50 0.00 0.60 0.02 0.00 0.15 0.00 0.00 -0.05 0.00 0.01 -0.09 0.08 -0.01 -0.09 -0.09 0.00 -0.03 0.00 0.00 0.00 0.00 -0.05 -0.03 0.23 0.05 -0.02 -0.23 -0.05 -0.01 0.24 0.05 0.00 -0.24 0.00 0.02 0.00 -0.08 -0.04 0.41 0.08 -0.02 -0.41 -0.08 -0.01 0.42 0.08 0.01 -0.42 0.01 0.02 0.01 -0.01 0.02 -0.01 0.00 0.04 0.00 0.32 0.00 0.06 -0.05 0.00 -0.07 -0.12 0.00 -0.02 -0.12 0.00 -0.02 -0.04 0.00 -0.17 -0.08 0.00 0.10 -0.04 0.00 -0.13 -0.04 0.00 -0.13 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.12 -0.01 0.33 -0.04 0.00 -0.16 -0.04 0.01 -0.17 -0.07 0.00 0.06 -0.07 0.00 0.05 -0.05 -0.02 0.42 -0.04 -0.02 0.40 -0.30 0.00 0.37 -0.17 0.00 0.03 0.02 -0.01 0.07 -0.03 -0.01 0.12 0.00 0.01 0.13 0.06 -0.01 -0.13 0.07 0.00 -0.06 0.08 0.00 -0.19 0.09 0.00 -0.19 0.07 0.00 -0.17 0.08 0.01 -0.17 0.01 0.00 0.27 0.07 -0.01 -0.20 0.09 0.00 -0.20 0.07 0.01 -0.17 0.09 0.01 -0.16 0.13 0.00 0.40 0.12 0.00 0.39 -0.26 0.01 0.33 0.01 0.05 0.00 0.00 -0.06 -0.01 -0.31 0.10 -0.11 0.31 0.09 0.10 0.00 -0.21 0.00 0.00 0.05 0.01 -0.11 -0.16 -0.01 0.10 -0.16 0.03 -0.11 -0.02 -0.01 0.10 -0.02 0.03 0.00 0.24 -0.01 -0.20 -0.22 -0.04 0.19 -0.22 0.05 -0.20 0.03 -0.02 0.19 0.03 0.04 0.12 0.32 -0.03 -0.14 0.32 0.00 0.02 0.25 -0.01 0.00 0.27 0.01 0.00 -0.13 0.00 0.35 -0.01 -0.52 -0.36 -0.04 0.52 0.00 -0.10 0.00 0.00 -0.03 0.00 -0.03 -0.09 -0.03 0.03 -0.09 0.02 -0.03 -0.05 -0.06 0.03 -0.05 0.05 0.00 0.04 0.00 -0.06 -0.11 -0.03 0.06 -0.11 0.02 -0.05 -0.04 -0.10 0.05 -0.04 0.10 0.04 0.06 0.00 -0.04 0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.18 0.06 0.00 0.05 0.36 -0.01 -0.15 0.36 0.02 -0.14 -0.10 0.00 0.09 -0.17 0.00 -0.13 -0.13 0.01 -0.02 -0.13 -0.01 -0.02 -0.13 0.02 -0.14 -0.13 -0.01 -0.14 -0.22 0.00 0.07 -0.17 -0.01 -0.02 -0.17 0.01 -0.02 -0.10 0.01 -0.19 -0.10 0.00 -0.19 -0.14 -0.01 0.17 -0.14 0.00 0.16 -0.41 0.00 0.12 -0.12 -0.01 0.40 -0.12 0.00 -0.08 -0.16 0.17 -0.41 -0.16 -0.14 -0.41 0.08 0.00 0.00 0.18 0.00 0.03 0.12 -0.02 0.01 0.12 0.02 0.01 0.15 -0.02 0.02 0.15 0.02 0.02 0.20 0.00 0.03 0.17 0.01 0.02 0.17 -0.01 0.02 0.11 0.00 0.01 0.12 0.00 0.01 0.20 0.00 0.03 0.20 0.00 0.03 0.20 0.00 0.03 0.00 -0.03 0.00 0.00 0.14 0.00 0.15 0.06 0.11 -0.14 0.07 -0.10 0.00 -0.10 -0.02 0.00 -0.13 0.01 0.01 -0.12 0.00 -0.01 -0.12 -0.03 -0.01 -0.15 -0.01 0.01 -0.15 0.02 0.00 0.25 0.00 0.03 -0.11 0.01 -0.03 -0.11 -0.05 0.00 -0.16 -0.01 -0.01 -0.16 0.03 0.30 0.41 0.00 -0.32 0.41 -0.01 0.02 0.35 0.00 0.06 0.00 -0.11 -0.05 0.01 0.06 -0.06 0.07 -0.04 -0.08 -0.06 -0.06 -0.03 -0.02 0.32 0.07 0.00 -0.23 0.00 -0.02 0.17 0.00 -0.01 0.17 0.05 -0.01 -0.16 0.05 0.00 -0.16 0.01 0.01 0.13 0.00 -0.01 0.25 0.00 -0.02 0.24 0.05 0.00 -0.25 0.06 0.00 -0.25 0.17 0.01 0.31 0.14 0.02 0.30 -0.36 0.02 0.21 0.00 -0.01 0.00 0.00 0.08 0.00 0.08 0.05 0.06 -0.08 0.05 -0.05 0.00 -0.17 -0.01 0.00 0.15 0.01 -0.10 -0.13 -0.03 0.10 -0.13 0.02 -0.10 0.10 0.00 0.10 0.10 0.01 0.00 -0.16 -0.01 -0.23 -0.21 -0.07 0.23 -0.21 0.06 -0.24 0.18 0.00 0.24 0.18 0.01 -0.28 -0.31 -0.02 0.28 -0.31 0.00 0.00 -0.26 -0.01 0.01 0.00 -0.10 0.23 -0.01 0.31 -0.10 0.39 -0.11 -0.10 -0.38 -0.14 0.09 0.00 -0.02 -0.16 0.00 0.16 0.00 0.05 -0.13 0.00 -0.04 -0.13 -0.05 0.04 0.03 -0.05 -0.04 0.03 -0.16 0.00 -0.06 -0.06 0.01 -0.28 -0.05 0.01 -0.28 0.01 0.01 -0.02 0.02 0.00 -0.03 -0.25 0.01 -0.17 -0.25 0.00 -0.17 0.08 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.20 0.03 0.00 -0.20 0.02 0.02 -0.20 -0.02 0.00 0.20 0.00 -0.02 0.00 -0.07 -0.02 0.46 0.07 0.01 -0.46 0.05 0.03 -0.44 -0.05 0.00 0.44 -0.02 -0.03 0.00 0.02 -0.03 0.00 0.00 -0.02 0.00 -0.06 0.00 0.10 0.33 0.01 -0.22 -0.15 0.02 0.08 -0.15 -0.03 0.07 0.12 0.00 -0.05 -0.09 0.01 -0.24 -0.01 0.05 0.15 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   </module>
</module>
