<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273132</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.47329"
                        y3="0.3560"
                        z3="0.00036"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.73767"
                        y3="1.63221"
                        z3="-0.00008"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.29876"
                        y3="0.04704"
                        z3="-0.00011"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.15754"
                        y3="-0.96346"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.33285"
                        y3="0.59158"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.75344"
                        y3="-0.7651"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.00913"
                        y3="0.95388"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.93487"
                        y3="-0.09688"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.20363"
                        y3="-1.8023"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54497"
                        y3="-1.46552"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.79822"
                        y3="0.16993"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.84373"
                        y3="1.39055"
                        z3="-0.00014"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.3120"
                        y3="1.9950"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.12693"
                        y3="-2.84274"
                        z3="0.00037"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.32385"
                        y3="-2.22801"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.54346"
                        y3="1.92236"
                        z3="0.90723"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.54362"
                        y3="1.92224"
                        z3="-0.90763"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.92402"
                        y3="1.19095"
                        z3="-0.00002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
               </bondArray>
               <formula concise="C8H6ClNOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.60969999999992</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/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,7,8,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s2;s4s5;s5;s3s7;s6;s8s9;s1s2s4;s3;s7;s9;s10;s12;s12;s12;/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-11395.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=000273132.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273132</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 14 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 0 2 0 0 0 0 0 0 0 0 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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">11 5 11 8 12 6 11 6 7 9 8 13 10 10 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.6854 1.7483 1.8064 1.3715 1.4498 1.4181 1.3019 1.4204 1.39 1.4113 1.4004 1.0843 1.4231 1.383 1.0917 1.09 1.0938 1.0938 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">5 8 6 2 2 6 4 4 5 5 5 8 3 3 7 6 6 10 8 8 9 1 1 2 3 3 3 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">11 12 11 6 7 7 5 9 9 8 13 13 7 10 10 10 14 14 9 15 15 2 4 4 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">89.4231 118.1033 111.4373 109.3052 128.3628 122.332 115.2651 124.658 120.0769 116.2725 121.328 122.3994 125.3566 111.9251 122.7183 118.6049 119.6753 121.7198 119.9954 118.4894 121.5152 119.6136 125.817 114.5694 110.3256 110.3245 101.6107 112.1249 110.9914 110.9915</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="37">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">11 11 5 5 12 12 8 8 8 11 11 6 6 2 2 7 7 2 2 6 6 4 4 5 5 5 5 13 13 3 3 7 7 6 6 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">5 5 11 11 8 8 12 12 12 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">6 7 1 4 7 10 16 17 18 5 9 1 2 4 9 4 9 8 13 8 13 10 14 10 14 3 10 3 10 9 15 9 15 8 15 8 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">-0.0139 179.9921 179.9751 0.0224 0.0062 -179.993 62.2106 -62.2266 179.9922 0.0122 -179.9868 -179.9725 -0.0233 0.0046 -179.9963 179.999 -0.0018 179.9956 -0.0023 0.0023 -179.9956 179.9987 0.0004 -0.0003 -179.9986 -179.9998 -0.0007 -0.002 179.9971 179.9979 -0.0011 -0.0013 179.9996 0.0018 -179.9992 -179.9999 -0.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">96</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= 4278 NPrTT= 21178 LenC2= 3833 LenP2D= 12945.</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= 148 RedAO= T EigKep= 4.78D-04 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 5 out of a maximum of 96</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">0.01033 0.01396 0.01670 0.01824 0.01873 0.01934 0.02011 0.02034 0.02051 0.02069 0.02139 0.02155 0.02172 0.09935 0.10603 0.14790 0.15928 0.16000 0.16015 0.16073 0.16804 0.17139 0.21371 0.22664 0.23996 0.24726 0.25000 0.25176 0.25887 0.26460 0.32725 0.33578 0.33868 0.34382 0.34500 0.34618 0.34875 0.35762 0.37869 0.39978 0.41336 0.42252 0.42685 0.45568 0.45976 0.49867 0.54460 0.62379</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.17885618D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00075280 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000102 0.00000069</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="86">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D37</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="86">3.37415 3.43676 3.49770 2.64513 2.77008 2.66795 2.45696 2.70529 2.66025 2.67780 2.67806 2.06440 2.69498 2.64705 2.06641 2.06623 2.09249 2.09249 2.07752 1.50165 2.05609 1.94311 1.92202 2.22577 2.13539 2.01683 2.18629 2.08007 2.04553 2.11502 2.12264 2.16574 2.00056 2.11688 2.08287 2.08204 2.11828 2.10563 2.06021 2.11735 2.06492 2.17709 2.04117 1.94131 1.94131 1.83453 1.91580 1.91467 1.91466 -0.00080 3.14114 3.14096 0.00123 -0.00003 -3.14152 1.07066 -1.07072 3.14156 0.00056 -3.14100 -3.14085 -0.00125 0.00036 -3.14127 -3.14156 0.00000 3.14129 -0.00024 0.00008 -3.14144 3.14147 -0.00005 -0.00007 3.14159 -3.14157 -0.00008 -0.00004 3.14144 3.14150 -0.00005 0.00001 -3.14155 0.00007 -3.14156 -3.14159 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="86">-0.00016 -0.00003 -0.00040 -0.00009 0.00000 0.00011 0.00001 -0.00003 0.00008 -0.00001 0.00014 -0.00004 0.00000 0.00008 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00005 0.00024 -0.00007 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00016 -0.00010 -0.00006 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00011 0.00001 0.00009 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="86">0.00009 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="86">-0.00053 -0.00008 -0.00197 -0.00045 -0.00012 0.00034 -0.00012 -0.00011 0.00009 -0.00003 0.00020 -0.00012 0.00002 0.00020 -0.00008 0.00000 -0.00007 -0.00007 -0.00002 0.00018 0.00045 -0.00026 -0.00015 0.00001 0.00014 -0.00025 0.00017 0.00007 -0.00016 0.00024 -0.00009 0.00029 -0.00028 -0.00001 -0.00014 0.00024 -0.00010 0.00010 -0.00010 0.00000 -0.00064 0.00016 0.00049 0.00003 0.00003 -0.00048 0.00052 -0.00008 -0.00007 0.00200 0.00114 0.00150 -0.00305 0.00011 -0.00016 0.00041 -0.00030 0.00005 -0.00136 -0.00148 -0.00178 0.00309 -0.00092 -0.00081 -0.00011 0.00000 0.00077 0.00058 -0.00019 -0.00038 0.00031 0.00014 0.00018 0.00001 -0.00008 0.00020 0.00010 0.00039 0.00024 0.00015 -0.00002 -0.00011 -0.00017 -0.00008 0.00000 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="86">-0.00044 -0.00001 -0.00196 -0.00043 -0.00012 0.00036 -0.00016 -0.00013 0.00006 -0.00004 0.00020 -0.00013 0.00001 0.00020 -0.00008 -0.00001 -0.00008 -0.00008 -0.00002 0.00017 0.00049 -0.00026 -0.00017 0.00000 0.00017 -0.00024 0.00018 0.00006 -0.00017 0.00024 -0.00007 0.00031 -0.00029 -0.00002 -0.00015 0.00025 -0.00010 0.00010 -0.00009 -0.00002 -0.00066 0.00016 0.00050 0.00003 0.00003 -0.00047 0.00051 -0.00008 -0.00007 0.00201 0.00114 0.00150 -0.00306 0.00011 -0.00016 0.00040 -0.00030 0.00005 -0.00136 -0.00148 -0.00179 0.00310 -0.00092 -0.00081 -0.00011 0.00000 0.00077 0.00058 -0.00019 -0.00038 0.00031 0.00014 0.00018 0.00001 -0.00008 0.00020 0.00010 0.00039 0.00024 0.00015 -0.00002 -0.00011 -0.00017 -0.00008 0.00000 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="86">3.37371 3.43675 3.49574 2.64470 2.76996 2.66830 2.45680 2.70516 2.66032 2.67776 2.67826 2.06427 2.69499 2.64725 2.06633 2.06623 2.09241 2.09241 2.07750 1.50182 2.05659 1.94285 1.92185 2.22577 2.13556 2.01659 2.18647 2.08013 2.04536 2.11526 2.12257 2.16605 2.00027 2.11686 2.08273 2.08228 2.11818 2.10573 2.06012 2.11733 2.06425 2.17726 2.04167 1.94134 1.94134 1.83406 1.91631 1.91459 1.91459 0.00120 -3.14091 -3.14073 -0.00183 0.00008 3.14151 1.07106 -1.07102 -3.14157 -0.00081 3.14071 3.14055 0.00185 -0.00056 3.14111 3.14152 0.00000 -3.14113 0.00035 -0.00011 3.14136 -3.14140 0.00009 0.00011 -3.14159 3.14154 0.00012 0.00006 -3.14136 -3.14145 0.00009 -0.00001 3.14153 -0.00010 3.14155 -3.14159 0.00006</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">0.000395 0.000067 0.003380 0.000753</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.054671e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">11 5 11 8 12 6 11 6 7 9 8 13 10 10 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.7855 1.8187 1.8509 1.3997 1.4659 1.4118 1.3002 1.4316 1.4077 1.417 1.4172 1.0924 1.4261 1.4008 1.0935 1.0934 1.1073 1.1073 1.0994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">5 8 6 2 2 6 4 4 5 5 5 8 3 3 7 6 6 10 8 8 9 1 1 2 3 3 3 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">11 12 11 6 7 7 5 9 9 8 13 13 7 10 10 10 14 14 9 15 15 2 4 4 16 17 18 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">86.038 117.8054 111.3319 110.1238 127.5272 122.349 115.5557 125.2651 119.1793 117.2 121.1816 121.6184 124.0879 114.6239 121.2882 119.3398 119.2918 121.3683 120.6438 118.0411 121.3151 118.311 124.7383 116.9505 111.2287 111.2288 105.1109 109.7671 109.7022 109.7021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">11 11 5 5 12 12 8 8 8 11 11 6 6 2 2 7 7 2 2 6 6 4 4 5 5 5 5 13 13 3 3 7 7 6 6 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 5 11 11 8 8 12 12 12 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">6 7 1 4 7 10 16 17 18 5 9 1 2 4 9 4 9 8 13 8 13 10 14 10 14 3 10 3 10 9 15 9 15 8 15 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-0.0459 -180.026 -180.0363 0.0704 -0.0019 180.0041 61.3443 -61.3479 -180.0017 0.0318 180.0342 180.0428 -0.0716 0.0208 180.0186 180.0021 -0.0001 -180.0176 -0.0135 0.0046 180.0086 -180.0068 -0.0029 -0.0043 -180.0004 180.0016 -0.0048 -0.0025 -180.0088 -180.0052 -0.0031 0.0006 180.0027 0.0041 180.0019 -179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0001|-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</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="-4.473285"
                                 y3="0.355998"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.737673"
                                 y3="1.632205"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.298756"
                                 y3="0.047044"
                                 z3="-0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.157545"
                                 y3="-0.963464"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.332848"
                                 y3="0.591581"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.753435"
                                 y3="-0.765103"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.00913"
                                 y3="0.953876"
                                 z3="-0.000167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.934865"
                                 y3="-0.096883"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.203631"
                                 y3="-1.802299"
                                 z3="0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.544967"
                                 y3="-1.465523"
                                 z3="0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.798221"
                                 y3="0.169926"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.843734"
                                 y3="1.390553"
                                 z3="-0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.311998"
                                 y3="1.994998"
                                 z3="-0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.126928"
                                 y3="-2.84274"
                                 z3="0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.323852"
                                 y3="-2.228013"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.543457"
                                 y3="1.922359"
                                 z3="0.90723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.543624"
                                 y3="1.922238"
                                 z3="-0.907627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.924024"
                                 y3="1.190945"
                                 z3="-0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                        </bondArray>
                        <formula concise="C8H6ClNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.60969999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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  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">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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="148">0.74383 1.22401 0.97482 1.00890 1.10272 0.89224 1.78243 1.80373 1.80234 0.22804 0.22629 0.22719 0.67501 0.94667 0.92025 0.49275 0.90902 0.93320 0.74106 1.22731 0.97823 1.00654 1.09050 0.83873 1.79061 1.79824 1.80761 0.21133 0.21004 0.20915 0.60870 0.70826 0.82040 0.26008 0.49982 0.85466 1.13229 0.85937 0.94474 0.89118 1.04434 1.09933 1.30693 0.23618 0.26275 0.47429 1.15974 0.83033 0.88572 0.73225 0.95320 1.09786 0.87730 -0.02081 0.12711 0.27275 1.17430 0.81383 0.74050 0.69612 0.91839 0.88801 0.83298 0.00773 -0.01406 0.28081 1.17432 0.81398 0.76391 0.33658 0.84312 0.91335 0.85119 -0.01601 -0.18798 0.21045 1.17420 0.81411 0.73928 0.52464 0.89948 0.94137 0.83887 0.02783 0.17629 0.26436 1.17444 0.81401 0.77976 0.29024 0.77637 0.95978 0.80974 -0.02199 -0.11920 0.19738 1.17437 0.81407 0.75520 0.53070 0.92472 0.94688 0.75398 0.00954 0.15418 0.22629 1.17433 0.81411 0.75094 0.53507 0.94197 0.90840 0.78882 0.09374 0.09964 0.24597 1.17432 0.81411 0.77081 0.61354 0.85479 0.87361 0.87947 0.01587 0.22153 0.27223 1.17432 0.81428 0.75172 0.68418 0.93318 0.74462 0.97475 0.20427 0.07833 0.18047 0.51598 0.21753 0.51229 0.22342 0.51190 0.22413 0.51657 0.25677 0.51657 0.25677 0.51320 0.23748</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2267 2.3320 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9812</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.9320 -77.7814 -85.5246</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6108 -0.0006 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1473 3.2979 -4.4452 3.6108 -0.0006 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">151.7326 -54.4833 -0.0074 62.3702 19.6222 0.0009 38.6339 -14.1229 -0.0005 -0.0039</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3285.7980 -673.8438 -99.5599 109.7515 0.0397 46.0638 0.0207 0.0658 0.0279 -679.9132 -605.2008 -143.1476 0.0102 0.0223 21.7725</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="-4.578738"
                                 y3="0.363963"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.758872"
                                 y3="1.70447"
                                 z3="0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.358182"
                                 y3="0.035357"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.178657"
                                 y3="-0.964123"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.331774"
                                 y3="0.577125"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.778511"
                                 y3="-0.782964"
                                 z3="0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.033165"
                                 y3="0.921635"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.969716"
                                 y3="-0.141959"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.181322"
                                 y3="-1.82541"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.544523"
                                 y3="-1.503224"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.803111"
                                 y3="0.176266"
                                 z3="-0.00067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.872203"
                                 y3="1.408143"
                                 z3="-0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.352854"
                                 y3="1.966245"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.157872"
                                 y3="-2.864969"
                                 z3="0.000458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.312432"
                                 y3="-2.281586"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.549273"
                                 y3="1.957262"
                                 z3="0.905486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.5493"
                                 y3="1.957105"
                                 z3="-0.906019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.966669"
                                 y3="1.304362"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H6ClNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.60969999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,7,8,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s2;s4s5;s5;s3s7;s6;s8s9;s1s2s4;s3;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.122275 0.000000 7.943720 5.382395 0.000000 2.743028 2.701408 5.626326 0.000000 4.252310 1.818658 3.729516 2.405498 0.000000 3.969530 2.673655 4.216857 1.411817 1.431578 0.000000 5.639544 2.899708 2.488210 3.724498 1.407746 2.487535 0.000000 6.567968 4.160729 1.399743 4.229060 2.411211 2.821992 1.417166 0.000000 5.239421 4.027953 3.681697 2.512234 2.456713 1.417030 2.876090 2.456085 0.000000 6.401619 4.604533 2.378359 3.762008 2.801490 2.432132 2.478191 1.426124 1.400757 0.000000 1.785521 1.850903 6.162903 1.300165 2.503635 2.240340 3.908016 4.783423 3.593542 4.660752 0.000000 8.515205 5.638866 1.465865 6.499273 4.285325 5.141020 2.880421 2.454032 4.906981 3.727486 6.788028 0.000000 6.144193 3.122718 2.783822 4.588969 2.183490 3.478631 1.092434 2.196599 3.968518 3.474760 4.525049 2.580425 0.000000 5.474492 4.841794 4.557908 2.774309 3.446484 2.172542 3.969501 3.455634 1.093497 2.180022 4.030682 5.873754 5.061909 0.000000 7.381542 5.697733 2.542011 4.680341 3.894105 3.435084 3.449225 2.166900 2.179386 1.093403 5.675369 4.005869 4.354866 2.538254 0.000000 8.332035 5.390684 2.133148 6.493323 4.217493 5.201743 2.867646 2.778805 5.145003 4.100444 6.659267 1.107297 2.375801 6.149464 4.507456 0.000000 8.332120 5.390930 2.133149 6.493402 4.217572 5.201838 2.867722 2.778832 5.145105 4.100502 6.659141 1.107297 2.375949 6.149570 4.507501 1.811505 0.000000 9.591619 6.737432 2.048806 7.496780 5.348119 6.112612 3.952079 3.327698 5.717955 4.426468 7.851247 1.099376 3.673928 6.606378 4.461390 1.804312 1.804310 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0890465 0.3517821 0.3016762</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= 141 141 141 141 141 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="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= 4278 NPrTT= 21178 LenC2= 3821 LenP2D= 12862.</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= 148 RedAO= T EigKep= 4.93D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 140 140 140 140 140 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">-1295.53778599300</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.81704809198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.720737901028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.39952057399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.582472482015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.73118323830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.331662664306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.75833710776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027153869459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78081027125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022473163489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78206403774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001253766490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78233089200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266854263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78235654002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025648020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78235807499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001534973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244351890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085443904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244343613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244344196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244373553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000293568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244375196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244375357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244375364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244375365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.78244375365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1295.78244375</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.292084006451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.709953403422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.296687404594e+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=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   939524096 MDV=   878646172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646172 LenY=   878623827</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.26949100e+00 9.17497711e-01 4.46002177e-05</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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048307069 0.004799764 -0.000000007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013250251 0.039898253 -0.000024804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012105069 -0.001891397 0.000001027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007204270 -0.010124094 -0.000027258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001359908 -0.013777051 0.000011897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014017244 -0.009859677 -0.000002608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006882556 0.005097840 -0.000000021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000169511 -0.013301308 0.000001464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008747429 -0.006209845 -0.000001427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002492393 -0.000025418 0.000000665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042024117 -0.011526416 0.000045274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010541968 -0.009730899 -0.000001333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579661 0.005024038 -0.000002630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014255 -0.000750451 0.000000477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002327891 -0.000227979 0.000000185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000998393 0.007279326 0.005197983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000997060 0.007280085 -0.005198169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002364173 0.008045230 -0.000000715</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048307069</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011911339</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">-1295.79307375911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308655798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012798877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308340818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003149807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308789003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004481855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308797827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308799668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308799905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308799934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308799938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308799936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1295.79308800</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291418277827e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.680652317182e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.282441619455e+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=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   939524096 MDV=   878646172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878646172 LenY=   878623827</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=  11026 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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-100.731224 -88.138279 -18.809663 -14.030186 -10.019561 -9.986127 -9.964527 -9.962908 -9.958033 -9.932703 -9.927464 -9.920767 -9.209967 -7.739131 -7.036334 -7.021820 -7.021138 -5.761177 -5.757225 -5.749759 -0.985853 -0.917782 -0.808941 -0.786690 -0.747390 -0.698084 -0.684679 -0.645927 -0.569106 -0.560040 -0.531444 -0.484379 -0.464555 -0.458864 -0.427916 -0.416822 -0.407184 -0.400084 -0.393558 -0.374161 -0.371228 -0.349874 -0.327480 -0.311082 -0.299010 -0.289639 -0.284899 -0.267927 -0.251345 -0.228212 -0.204649 -0.075672 -0.056016 -0.055305 -0.024534 -0.014974 0.030757 0.061979 0.076338 0.091959 0.104324 0.127620 0.140492 0.155329 0.158078 0.161326 0.187611 0.192240 0.211822 0.218368 0.256775 0.260371 0.274943 0.276868 0.284927 0.293557 0.308076 0.314441 0.324251 0.335531 0.345713 0.359100 0.367531 0.392233 0.400059 0.405439 0.407901 0.408211 0.417484 0.426615 0.442730 0.483675 0.493469 0.503421 0.534848 0.564196 0.574397 0.583797 0.597744 0.604481 0.625267 0.668069 0.674313 0.676814 0.686626 0.701825 0.733214 0.768053 0.779386 0.812720 0.846662 0.871674 0.904481 0.962317 0.968707 0.990944 1.005591 1.034990 1.054177 1.073839 1.106375 1.142766 1.164654 1.217156 1.286052 1.416183 1.440125 1.778797 5.070359 5.098486 5.192261 5.851747 5.869346 5.878273 7.438223 8.824188 22.257177 22.422637 22.498541 22.515609 22.563343 22.622258 22.688551 22.760103 31.510842 41.543716 191.701623 217.731334</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">137.016824 121.095917 29.116358 22.045550 15.955641 15.957375 15.958241 15.953403 15.954095 15.954123 15.954982 15.954830 21.398483 18.393050 20.478487 20.498229 20.498760 17.455250 17.459962 17.472232 2.539798 1.901162 2.335802 2.110288 2.048487 1.816348 1.866146 1.827641 1.627849 1.847608 1.670156 1.773967 1.465563 1.781276 1.166695 1.266732 1.842651 1.189908 1.549768 1.592945 1.706729 1.260154 1.753529 1.834812 2.152585 2.427436 1.479041 1.965589 2.001581 1.544500 1.790604 1.922109 2.663065 1.485988 2.418290 1.870567 1.975371 2.699682 1.196560 1.892306 1.386650 1.216738 1.614816 1.193298 1.486866 1.671920 1.772571 1.260166 1.649330 1.101867 1.565706 1.299235 1.598855 1.782987 1.578281 1.372750 2.041236 1.736176 1.392739 2.119084 1.991305 1.464995 1.935484 1.944747 1.812309 1.574737 2.629319 1.503295 1.947875 2.153480 2.219005 2.257010 1.560288 3.198246 2.507400 2.525713 3.107076 2.345609 2.140703 2.635064 2.678829 2.354273 2.499530 3.171933 2.432298 2.630949 2.881201 2.769992 2.456789 2.793864 2.844429 2.656758 2.805126 2.955824 2.779103 2.916172 2.838211 2.497787 3.185552 2.715626 3.131041 3.343008 2.811577 2.860935 2.751266 3.463092 3.594839 5.380172 13.836814 13.888305 13.867569 16.514403 16.530283 16.569170 29.796961 34.882559 57.409452 57.402255 57.391757 57.407922 57.405369 57.395450 57.398989 57.383607 80.067978 105.841267 495.306671 561.974928</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.291418277827D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT469.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T17:58:48.000+01:00</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 N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.106539 0.338733 -0.251400 0.084543 -0.338607 0.297078 -0.400429 0.339468 -0.289928 -0.352985 -0.490281 -0.540124 0.266499 0.264288 0.263975 0.226651 0.226655 0.249325</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="46">-9.98613 -9.96453 -9.96291 -9.95803 -9.93270 -9.92746 -9.92077 -9.20997 -7.73913 -7.03633 -7.02182 -7.02114 -5.76118 -5.75722 -5.74976 -0.98585 -0.91778 -0.80894 -0.78669 -0.74739 -0.69808 -0.68468 -0.64593 -0.56911 -0.56004 -0.53144 -0.48438 -0.46455 -0.45886 -0.42792 -0.41682 -0.40718 -0.40008 -0.39356 -0.37416 -0.37123 -0.34987 -0.32748 -0.31108 -0.29901 -0.28964 -0.28490 -0.26793 -0.25135 -0.22821 -0.20465</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.07567 -0.05602 -0.05531 -0.02453 -0.01497 0.03076 0.06198 0.07634 0.09196 0.10432 0.12762 0.14049 0.15533 0.15808 0.16133 0.18761 0.19224 0.21182 0.21837 0.25678 0.26037 0.27494 0.27687 0.28493 0.29356 0.30808 0.31444 0.32425 0.33553 0.34571 0.35910 0.36753 0.39223 0.40006 0.40544 0.40790 0.40821 0.41748 0.42661 0.44273 0.48368 0.49347 0.50342 0.53485 0.56420 0.57440 0.58380 0.59774 0.60448 0.62527 0.66807 0.67431 0.67681 0.68663 0.70183 0.73321 0.76805 0.77939 0.81272 0.84666 0.87167 0.90448 0.96232 0.96871 0.99094 1.00559 1.03499 1.05418 1.07384 1.10637 1.14277 1.16465 1.21716 1.28605 1.41618 1.44013 1.77880 5.07036 5.09849 5.19226 5.85175 5.86935 5.87827 7.43822 8.82419 22.25718 22.42264 22.49854 22.51561 22.56334 22.62226 22.68855 22.76010 31.51084 41.54372 191.70162 217.73133</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-100.73122 -88.13828 -18.80966 -14.03019 -10.01956 -9.98613 -9.96453 -9.96291 -9.95803 -9.93270 -9.92746 -9.92077 -9.20997 -7.73913 -7.03633 -7.02182 -7.02114 -5.76118 -5.75722 -5.74976 -0.98585 -0.91778 -0.80894 -0.78669 -0.74739 -0.69808 -0.68468 -0.64593 -0.56911 -0.56004 -0.53144 -0.48438 -0.46455 -0.45886 -0.42792 -0.41682 -0.40718 -0.40008 -0.39356 -0.37416 -0.37123 -0.34987 -0.32748 -0.31108 -0.29901 -0.28964 -0.28490 -0.26793 -0.25135 -0.22821 -0.20465 -0.07567 -0.05602 -0.05531 -0.02453 -0.01497 0.03076 0.06198 0.07634 0.09196 0.10432 0.12762 0.14049 0.15533 0.15808 0.16133 0.18761 0.19224 0.21182 0.21837 0.25678 0.26037 0.27494 0.27687 0.28493 0.29356 0.30808 0.31444 0.32425 0.33553 0.34571 0.35910 0.36753 0.39223 0.40006 0.40544 0.40790 0.40821 0.41748 0.42661 0.44273 0.48368 0.49347 0.50342 0.53485 0.56420 0.57440 0.58380 0.59774 0.60448 0.62527 0.66807 0.67431 0.67681 0.68663 0.70183 0.73321 0.76805 0.77939 0.81272 0.84666 0.87167 0.90448 0.96232 0.96871 0.99094 1.00559 1.03499 1.05418 1.07384 1.10637 1.14277 1.16465 1.21716 1.28605 1.41618 1.44013 1.77880 5.07036 5.09849 5.19226 5.85175 5.86935 5.87827 7.43822 8.82419 22.25718 22.42264 22.49854 22.51561 22.56334 22.62226 22.68855 22.76010 31.51084 41.54372 191.70162 217.73133</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="148">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="148">0.74386 1.22398 0.97518 1.00926 1.10212 0.90707 1.78086 1.80360 1.80245 0.22877 0.22674 0.22752 0.64673 0.93990 0.91745 0.53792 0.93312 0.95370 0.74110 1.22725 0.97909 1.00617 1.09620 0.85431 1.78978 1.79633 1.80799 0.21171 0.21063 0.20932 0.59377 0.67913 0.82171 0.30061 0.49849 0.87270 1.13233 0.85935 0.94627 0.90194 1.03534 1.08463 1.30834 0.25058 0.26327 0.47797 1.15975 0.83032 0.88790 0.72969 0.95756 1.09264 0.87939 -0.02134 0.11389 0.27363 1.17441 0.81384 0.73749 0.72870 0.89946 0.86294 0.82196 0.04784 -0.01873 0.27999 1.17433 0.81402 0.76404 0.34056 0.84141 0.91136 0.84934 -0.02613 -0.22285 0.21290 1.17425 0.81411 0.74065 0.54379 0.89183 0.93611 0.82699 0.02915 0.16541 0.26769 1.17448 0.81403 0.77793 0.31434 0.76454 0.95200 0.80648 -0.01610 -0.12416 0.20085 1.17439 0.81409 0.75475 0.54117 0.91571 0.94352 0.75424 0.01329 0.14994 0.22969 1.17434 0.81414 0.75047 0.54294 0.93365 0.90781 0.78606 0.09039 0.09610 0.24823 1.17450 0.81408 0.76342 0.66844 0.81194 0.85552 0.85376 0.02212 0.20059 0.26663 1.17435 0.81432 0.74858 0.69066 0.93915 0.73036 0.96640 0.21287 0.07730 0.18446 0.51274 0.22573 0.51105 0.22604 0.51024 0.22956 0.51141 0.26370 0.51141 0.26369 0.51234 0.23650</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 N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.039772 0.303710 -0.260030 0.096577 -0.347901 0.341025 -0.389988 0.335607 -0.290793 -0.344145 -0.431000 -0.538440 0.261530 0.262910 0.260205 0.224896 0.224904 0.251162</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.39260358e+00 8.82556918e-01 2.04575575e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.5396 2.2432 0.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1906</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.3508 -76.9230 -86.1604</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4343 -0.0023 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.5394 4.8884 -4.3490 4.4343 -0.0023 0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">165.4029 -55.1459 -0.0140 64.4103 21.3030 0.0015 40.2125 -14.7486 0.0015 -0.0051</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3442.9602 -695.3422 -100.8760 136.8735 -0.0192 54.9876 0.0055 0.0451 0.0047 -696.0026 -629.5660 -148.7476 0.0035 0.0109 24.6056</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">-1295.793088</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.301E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.012E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4010492,3.6344064,-3.2333571,3.2967865,-0.0017236,0.0003593</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6Cl1N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3926036 0.8825569 0.0002046</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="-4.57873835"
                        y3="0.36396301"
                        z3="0.00014212">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000164297 0.000017693 -0.000023175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000254320 -0.000344031 -0.000069038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000151193 0.000004211 -0.000002814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000159809 -0.000054416 -0.000078197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000082700 -0.000014790 0.000037832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000120504 0.000039650 -0.000001748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000071438 0.000127542 0.000000858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000251638 -0.000042033 0.000007248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000110993 -0.000035617 -0.000007715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000052514 0.000034825 0.000002723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000147482 0.000319061 0.000138414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000009853 0.000040372 -0.000000965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006975 -0.000044440 -0.000003612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025065 0.000013865 -0.000000490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018553 -0.000000836 0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000027166 -0.000021522 0.000019923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000026091 -0.000021592 -0.000019542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005737 -0.000017942 0.000000169</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.75887239"
                        y3="1.70446968"
                        z3="0.00041057"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.35818183"
                        y3="0.03535711"
                        z3="-0.00010212"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.17865736"
                        y3="-0.96412266"
                        z3="0.0001835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.33177432"
                        y3="0.57712469"
                        z3="-0.00001954"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77851141"
                        y3="-0.78296386"
                        z3="0.00017761"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.03316532"
                        y3="0.92163529"
                        z3="-0.00009496"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.96971569"
                        y3="-0.14195946"
                        z3="-0.00006739"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18132228"
                        y3="-1.82540973"
                        z3="0.00030032"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54452337"
                        y3="-1.50322411"
                        z3="0.00013468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.80311051"
                        y3="0.17626604"
                        z3="-0.00066954"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.87220256"
                        y3="1.40814333"
                        z3="-0.00021421"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.35285447"
                        y3="1.96624528"
                        z3="-0.00010591"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.15787153"
                        y3="-2.86496903"
                        z3="0.00045815"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.31243192"
                        y3="-2.28158613"
                        z3="0.00019185"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.54927283"
                        y3="1.95726169"
                        z3="0.90548571"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.54929965"
                        y3="1.95710486"
                        z3="-0.90601882"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.96666892"
                        y3="1.304362"
                        z3="-0.00019103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.60969999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,7,8,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s2;s4s5;s5;s3s7;s6;s8s9;s1s2s4;s3;s7;s9;s10;s12;s12;s12;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273132</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6ClNOS)]</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="-4.57874"
                        y3="0.36396"
                        z3="0.00014"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.75887"
                        y3="1.70447"
                        z3="0.00041"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.35818"
                        y3="0.03536"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.17866"
                        y3="-0.96412"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.33177"
                        y3="0.57713"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.77851"
                        y3="-0.78296"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.03317"
                        y3="0.92164"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.96972"
                        y3="-0.14196"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.18132"
                        y3="-1.82541"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.54452"
                        y3="-1.50322"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.80311"
                        y3="0.17627"
                        z3="-0.00067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8722"
                        y3="1.40814"
                        z3="-0.00021"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.35285"
                        y3="1.96625"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.15787"
                        y3="-2.86497"
                        z3="0.00046"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.31243"
                        y3="-2.28159"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.54927"
                        y3="1.95726"
                        z3="0.90549"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5493"
                        y3="1.95711"
                        z3="-0.90602"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.96667"
                        y3="1.30436"
                        z3="-0.00019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <formula concise="C8H6ClNOS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">193.60969999999992</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/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,7,8,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s2;s4s5;s5;s3s7;s6;s8s9;s1s2s4;s3;s7;s9;s10;s12;s12;s12;/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-11772.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=000273132-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273132</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 14 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 0 2 0 0 0 0 0 0 0 0 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">0.000358 0.000104 0.002233 0.000869</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.195804e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">810.9993193070</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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="-4.578738"
                                 y3="0.363963"
                                 z3="0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.758872"
                                 y3="1.70447"
                                 z3="0.000411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.358182"
                                 y3="0.035357"
                                 z3="-0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.178657"
                                 y3="-0.964123"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.331774"
                                 y3="0.577125"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.778511"
                                 y3="-0.782964"
                                 z3="0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.033165"
                                 y3="0.921635"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.969716"
                                 y3="-0.141959"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.181322"
                                 y3="-1.82541"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.544523"
                                 y3="-1.503224"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.803111"
                                 y3="0.176266"
                                 z3="-0.00067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.872203"
                                 y3="1.408143"
                                 z3="-0.000214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.352854"
                                 y3="1.966245"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.157872"
                                 y3="-2.864969"
                                 z3="0.000458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.312432"
                                 y3="-2.281586"
                                 z3="0.000192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.549273"
                                 y3="1.957262"
                                 z3="0.905486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.5493"
                                 y3="1.957105"
                                 z3="-0.906019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.966669"
                                 y3="1.304362"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H6ClNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.60969999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,7,8,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s2;s4s5;s5;s3s7;s6;s8s9;s1s2s4;s3;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.122275 0.000000 7.943720 5.382395 0.000000 2.743028 2.701409 5.626326 0.000000 4.252310 1.818658 3.729516 2.405498 0.000000 3.969530 2.673656 4.216856 1.411817 1.431578 0.000000 5.639544 2.899707 2.488211 3.724498 1.407745 2.487534 0.000000 6.567968 4.160729 1.399742 4.229060 2.411211 2.821992 1.417166 0.000000 5.239420 4.027953 3.681697 2.512233 2.456714 1.417030 2.876090 2.456086 0.000000 6.401618 4.604532 2.378359 3.762007 2.801489 2.432131 2.478191 1.426125 1.400757 0.000000 1.785520 1.850903 6.162904 1.300166 2.503636 2.240341 3.908016 4.783424 3.593543 4.660752 0.000000 8.515205 5.638867 1.465865 6.499273 4.285325 5.141020 2.880421 2.454032 4.906982 3.727486 6.788029 0.000000 6.144192 3.122718 2.783823 4.588968 2.183489 3.478630 1.092434 2.196598 3.968518 3.474759 4.525049 2.580426 0.000000 5.474492 4.841794 4.557908 2.774308 3.446484 2.172542 3.969501 3.455635 1.093497 2.180023 4.030682 5.873754 5.061909 0.000000 7.381541 5.697733 2.542011 4.680341 3.894105 3.435083 3.449224 2.166901 2.179387 1.093404 5.675369 4.005869 4.354866 2.538255 0.000000 8.332035 5.390683 2.133149 6.493323 4.217493 5.201744 2.867647 2.778805 5.145004 4.100445 6.659268 1.107298 2.375802 6.149464 4.507457 0.000000 8.332120 5.390930 2.133150 6.493402 4.217572 5.201838 2.867722 2.778831 5.145105 4.100503 6.659142 1.107298 2.375950 6.149571 4.507501 1.811505 0.000000 9.591618 6.737432 2.048806 7.496780 5.348119 6.112612 3.952080 3.327698 5.717956 4.426468 7.851247 1.099375 3.673928 6.606379 4.461390 1.804312 1.804309 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6ClNOS</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="-4.084011"
                                 y3="-0.07414"
                                 z3="-0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.288918"
                                 y3="-1.465563"
                                 z3="-0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.857563"
                                 y3="0.110481"
                                 z3="0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.660241"
                                 y3="1.210204"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.158389"
                                 y3="-0.364283"
                                 z3="0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.26361"
                                 y3="1.003684"
                                 z3="-0.000114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.516856"
                                 y3="-0.733489"
                                 z3="0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.472541"
                                 y3="0.312947"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.714969"
                                 y3="2.028552"
                                 z3="-0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.072103"
                                 y3="1.681698"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.305272"
                                 y3="0.081326"
                                 z3="0.000734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.346605"
                                 y3="-1.271401"
                                 z3="0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.817549"
                                 y3="-1.783724"
                                 z3="0.00017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.394683"
                                 y3="3.074091"
                                 z3="-0.000394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.854001"
                                 y3="2.446007"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.01377"
                                 y3="-1.814573"
                                 z3="-0.905422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.0138"
                                 y3="-1.814417"
                                 z3="0.906083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="5.442773"
                                 y3="-1.187484"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H6ClNOS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">193.60969999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,7,8,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s2;s4s5;s5;s3s7;s6;s8s9;s1s2s4;s3;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0890462 0.3517821 0.3016762</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= 4278 NPrTT= 21178 LenC2= 3821 LenP2D= 12862.</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= 148 RedAO= T EigKep= 4.93D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 140 140 140 140 140 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">-1295.56264746840</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.80796014116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.754687327240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.42405761826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.616097477104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.73863492342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314577305163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.76923494120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030600017781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79114024268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021905301478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79262081144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001480568761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79294706686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326255414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79298208468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035017822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79298407426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001989588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79298553512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001460851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308778970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102254582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308787552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308764108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000234435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308795424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308795729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308795748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308795753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.79308795757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1295.79308796</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291418258058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.680652242544e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.282441577221e+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=62532065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86314 IEndB=       86314 NGot=   939524096 MDV=   878645932</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   878645932 LenY=   878623587</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=  11026 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= 939523764 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=62451364.</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= 11026 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= 8.68D-15 1.75D-09 XBig12= 5.31D+02 1.77D+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= 8.68D-15 1.75D-09 XBig12= 1.44D+02 2.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 1.13D+00 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 1.67D-03 6.95D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 6.50D-07 1.23D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 6.45D-11 8.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 4.84D-15 1.13D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 278 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 125.59 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">208.430 3.774 118.482 0.003 0.000 49.863</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">408.468 20.984 274.248 -0.019 -0.008 73.486</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">PT574.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T18:01:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-100.73122 -88.13828 -18.80966 -14.03019 -10.01956 -9.98613 -9.96453 -9.96291 -9.95803 -9.93270 -9.92747 -9.92077 -9.20997 -7.73913 -7.03633 -7.02182 -7.02114 -5.76118 -5.75722 -5.74976 -0.98585 -0.91778 -0.80894 -0.78669 -0.74739 -0.69808 -0.68468 -0.64593 -0.56911 -0.56004 -0.53145 -0.48438 -0.46456 -0.45886 -0.42792 -0.41682 -0.40718 -0.40009 -0.39356 -0.37416 -0.37123 -0.34988 -0.32748 -0.31108 -0.29901 -0.28964 -0.28490 -0.26793 -0.25135 -0.22821 -0.20465</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.07567 -0.05602 -0.05531 -0.02454 -0.01498 0.03076 0.06198 0.07634 0.09196 0.10432 0.12762 0.14049 0.15533 0.15807 0.16133 0.18761 0.19224 0.21182 0.21837 0.25677 0.26035 0.27494 0.27687 0.28492 0.29355 0.30807 0.31443 0.32425 0.33553 0.34569 0.35910 0.36753 0.39222 0.40006 0.40544 0.40790 0.40821 0.41745 0.42662 0.44273 0.48368 0.49347 0.50342 0.53484 0.56420 0.57440 0.58380 0.59774 0.60448 0.62527 0.66807 0.67432 0.67681 0.68663 0.70183 0.73322 0.76805 0.77939 0.81273 0.84666 0.87167 0.90448 0.96231 0.96871 0.99095 1.00559 1.03499 1.05418 1.07384 1.10637 1.14276 1.16465 1.21716 1.28604 1.41618 1.44013 1.77880 5.07036 5.09848 5.19226 5.85175 5.86935 5.87828 7.43822 8.82419 22.25717 22.42264 22.49854 22.51561 22.56334 22.62226 22.68855 22.76010 31.51084 41.54372 191.70162 217.73133</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 N C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">0.039761 0.303725 -0.260038 0.096586 -0.347961 0.341027 -0.390001 0.335658 -0.290789 -0.344153 -0.430994 -0.538417 0.261529 0.262913 0.260213 0.224887 0.224895 0.251160</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl S O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.039761 0.303725 -0.260038 0.096586 -0.347961 0.341027 -0.128472 0.335658 -0.027876 -0.083940 -0.430994 0.162524</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.37634313e+00 -9.07656795e-01 -2.04581486e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.08429633e+02 3.77363648e+00 1.18482095e+02 2.87055415e-03 -1.85921935e-04 4.98628148e+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">-0.0014 0.0006 0.0012 4.3967 5.7331 6.1869 63.2294 108.6377 147.9560</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">63.2167 108.6262 147.9552 187.5596 194.5409 226.0642 252.6547 322.2893 362.8185 362.8474 434.0072 435.8801 501.7771 522.1329 534.4886 598.9999 601.0530 669.9821 731.0101 778.0125 824.7425 837.1652 850.2832 911.4217 963.6861 989.0498 1027.8939 1111.8090 1116.4873 1156.2752 1197.5962 1248.6599 1266.9843 1368.8264 1417.8630 1434.0369 1460.2600 1468.4225 1473.7634 1498.9454 1566.3622 1613.4426 2962.4340 3051.7527 3131.2516 3163.9387 3174.0760 3184.0320</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">6.3261 4.8016 5.9851 3.3217 3.6703 5.6846 1.4932 15.4036 7.2428 7.6247 3.0447 6.8740 8.2890 11.6339 5.1341 11.0493 3.4319 7.6233 4.1179 6.8260 1.3819 1.6384 7.8653 9.6633 1.3385 5.1940 3.3936 1.2607 1.3292 1.3607 2.4061 7.1199 1.3899 4.8189 2.9710 1.6570 2.2381 1.0496 1.0965 11.1980 7.5772 7.0007 1.0330 1.1042 1.0995 1.0884 1.0916 1.0979</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0149 0.0334 0.0772 0.0688 0.0818 0.1712 0.0562 0.9427 0.5617 0.5915 0.3379 0.7695 1.2296 1.8687 0.8642 2.3358 0.7305 2.0161 1.2965 2.4344 0.5538 0.6765 3.3504 4.7295 0.7324 2.9936 2.1126 0.9182 0.9762 1.0718 2.0332 6.5406 1.3145 5.3198 3.5190 2.0077 2.8119 1.3335 1.4032 14.8239 10.9533 10.7374 5.3414 6.0587 6.3514 6.4191 6.4796 6.5580</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.8999 2.9798 1.1821 0.8383 6.7984 3.2115 0.2219 2.5653 0.8260 1.3184 6.9446 1.0375 17.5654 0.6317 4.4794 31.4687 6.4043 1.0191 0.4194 21.0935 3.5835 76.7337 63.6935 133.8567 0.0972 38.9981 7.4847 0.1351 7.6489 1.4350 113.6925 98.5604 7.5665 5.6390 9.5043 67.0806 132.4223 14.7321 13.1251 90.4141 14.2072 162.8836 56.6787 45.5340 21.7997 1.3552 3.4316 4.5396</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 0.22 0.00 0.00 -0.21 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.35 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 0.01 0.18 -0.12 0.36 -0.18 0.12 0.36 0.00 0.00 0.56 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.31 0.00 0.00 -0.19 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 0.00 0.14 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 0.15 0.00 0.00 -0.18 0.00 0.00 0.12 -0.08 0.34 -0.41 0.08 -0.34 -0.41 0.00 0.00 -0.28 -0.06 0.22 0.00 -0.07 -0.11 0.00 0.02 0.12 0.00 0.03 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.04 -0.10 0.00 0.00 -0.05 0.00 -0.04 -0.11 0.00 -0.04 -0.06 0.00 -0.03 -0.06 0.00 0.29 0.23 0.00 0.10 -0.08 0.00 -0.09 -0.13 0.00 -0.06 -0.05 0.00 0.40 0.16 0.00 0.40 0.16 0.00 0.27 0.45 0.00 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 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               <property>
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                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6ClNOS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,9,7,8,6,5,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2/rA:18ClSON2C3C3C3C3C3C3C3CHHHHHH/rB:;;;s2;s4s5;s5;s3s7;s6;s8s9;s1s2s4;s3;s7;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
