<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230402</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.87493"
                        y3="-1.84897"
                        z3="0.00056"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.11305"
                        y3="1.52802"
                        z3="-0.00003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.32779"
                        y3="1.05854"
                        z3="0.00018"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.15187"
                        y3="1.3581"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.63542"
                        y3="-0.77434"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.70584"
                        y3="-0.65954"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22108"
                        y3="0.62669"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4993"
                        y3="-1.95855"
                        z3="-0.00051"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.11008"
                        y3="0.79154"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.16267"
                        y3="-1.98074"
                        z3="0.88315"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.16248"
                        y3="-1.98022"
                        z3="-0.88433"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.92294"
                        y3="-2.89903"
                        z3="-0.0007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <formula concise="C5H3ClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">143.5047</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/C5H3ClO3/c1-2-3(6)5(8)9-4(2)7/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,7,9,1,3,4,2/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:12ClOO1O1C3C3C3CC3HHH/rB:;;;;s1s5;s2s3s5;s5;s2s4s6;s8;s8;s8;/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-10972.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=000230402.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">000230402</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">35 16 16 16 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">3 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 2 3 4 5 5 5 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">6 7 9 7 9 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.6678 1.4283 1.4277 1.188 1.1859 1.3462 1.5185 1.4658 1.5063 1.1052 1.1052 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">7 6 6 7 1 1 5 2 2 3 5 5 5 10 10 11 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">9 7 8 8 5 9 9 3 5 5 10 11 12 11 12 12 4 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">109.8197 107.7938 131.0028 121.2033 129.6138 119.9275 110.4587 119.5571 106.4406 134.0023 111.6999 111.6974 112.3877 106.1915 107.2568 107.2596 120.4077 105.4872 134.1051</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">9 9 7 7 7 7 8 8 6 6 8 8 6 6 6 7 7 7 1 1 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">7 7 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="22">3 5 4 6 1 9 1 9 2 3 2 3 10 11 12 10 11 12 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="22">179.9982 -0.0032 179.968 0.0179 -179.9791 0.0262 0.0265 -179.9682 -0.0148 179.9836 179.9803 -0.0214 -120.6108 120.6161 0.0018 59.3955 -59.3777 -179.992 179.9766 0.0365 -0.0281 -179.9682</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">63</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 2080 NPrTT= 10637 LenC2= 1962 LenP2D= 7148.</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= 104 RedAO= T EigKep= 1.68D-03 NBF= 104</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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 3 out of a maximum of 63</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="30">0.00735 0.00852 0.01013 0.01218 0.01419 0.01613 0.02068 0.07387 0.07627 0.15387 0.16000 0.16006 0.22702 0.25000 0.25000 0.25000 0.25679 0.26240 0.28922 0.30209 0.33104 0.33116 0.33307 0.35370 0.36519 0.39785 0.40414 0.54726 1.03072 1.11911</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="5">RFO step: Lambda=-5.66729981D-05 EMin= 7.34552000D-03</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198346 0.00000424 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000416 0.00000222 0.00000222</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="53">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="53">3.34371 2.74878 2.73552 2.33091 2.32592 2.57933 2.84009 2.82296 2.84506 2.08990 2.08990 2.08216 1.87036 1.86221 2.29134 2.12963 2.23584 2.11083 1.93652 2.13137 1.89884 2.25298 1.92845 1.92844 1.94808 1.85613 1.90006 1.90007 2.14739 1.85685 2.27895 3.14134 -0.00037 3.14142 0.00038 -3.14154 0.00004 0.00000 3.14159 0.00020 -3.14152 -3.14135 0.00012 -2.11684 2.11704 0.00010 1.02469 -1.02461 -3.14155 3.14132 0.00033 -0.00027 -3.14125</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="53">0.00142 -0.00029 0.00040 0.00124 0.00027 0.00039 -0.00029 -0.00059 -0.00231 -0.00022 -0.00022 -0.00036 0.00088 -0.00019 0.00038 -0.00020 -0.00056 -0.00038 0.00094 -0.00038 -0.00083 0.00121 -0.00005 -0.00005 -0.00043 0.00011 0.00023 0.00023 -0.00036 -0.00081 0.00116 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="53">0.00181 0.00028 0.00014 0.00062 0.00059 -0.00002 -0.00063 0.00025 -0.00048 -0.00002 -0.00002 -0.00009 -0.00097 -0.00052 0.00020 0.00032 -0.00042 0.00020 0.00021 -0.00006 0.00087 -0.00080 -0.00043 -0.00043 -0.00038 0.00014 0.00058 0.00058 0.00003 0.00041 -0.00044 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00018 0.00018 0.00000 -0.00019 0.00018 -0.00001 -0.00001 0.00002 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="53">0.00389 -0.00055 0.00108 0.00128 0.00038 0.00089 -0.00079 -0.00152 -0.00739 -0.00066 -0.00066 -0.00110 0.00379 -0.00059 0.00149 -0.00090 -0.00225 -0.00153 0.00378 -0.00135 -0.00343 0.00478 -0.00020 -0.00020 -0.00283 0.00097 0.00125 0.00124 -0.00116 -0.00354 0.00471 0.00030 0.00149 0.00130 -0.00166 -0.00027 -0.00036 -0.00006 -0.00015 -0.00070 0.00060 -0.00088 0.00042 0.00036 -0.00058 -0.00011 0.00059 -0.00035 0.00012 0.00120 -0.00206 0.00129 -0.00198</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="53">0.00569 -0.00028 0.00122 0.00190 0.00097 0.00087 -0.00142 -0.00127 -0.00788 -0.00068 -0.00068 -0.00119 0.00282 -0.00111 0.00169 -0.00058 -0.00266 -0.00132 0.00399 -0.00141 -0.00256 0.00397 -0.00063 -0.00063 -0.00321 0.00111 0.00182 0.00182 -0.00113 -0.00314 0.00427 0.00028 0.00147 0.00128 -0.00163 -0.00027 -0.00035 -0.00007 -0.00016 -0.00069 0.00061 -0.00087 0.00043 0.00018 -0.00040 -0.00010 0.00041 -0.00017 0.00012 0.00119 -0.00204 0.00127 -0.00196</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="53">3.34941 2.74850 2.73674 2.33281 2.32688 2.58020 2.83866 2.82169 2.83718 2.08922 2.08922 2.08097 1.87318 1.86110 2.29303 2.12905 2.23317 2.10950 1.94051 2.12995 1.89628 2.25695 1.92781 1.92781 1.94487 1.85723 1.90188 1.90189 2.14626 1.85371 2.28322 -3.14156 0.00110 -3.14048 -0.00125 3.14137 -0.00031 -0.00007 3.14143 -0.00049 -3.14091 3.14097 0.00056 -2.11666 2.11664 -0.00001 1.02510 -1.02478 -3.14143 -3.14068 -0.00170 0.00099 3.13997</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">0.002309 0.000568 0.006563 0.001984</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">-2.939992e-05</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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 2 3 4 5 5 5 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">6 7 9 7 9 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.7694 1.4546 1.4476 1.2335 1.2308 1.3649 1.5029 1.4938 1.5055 1.1059 1.1059 1.1018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =    0.0014|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0012|-DE/DX =    0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0006|-DE/DX =   -0.0023|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0004</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">7 6 6 7 1 1 5 2 2 3 5 5 5 10 10 11 2 2 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="19">9 7 8 8 5 9 9 3 5 5 10 11 12 11 12 12 4 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="19">107.1635 106.6969 131.2841 122.019 128.104 120.9414 110.9546 122.1183 108.7954 129.0863 110.4919 110.4915 111.6165 106.3482 108.8655 108.8659 123.0362 106.3895 130.5743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0009|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =   -0.0004|-DE/DX =    0.0009|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =    0.0012|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0008|-DE/DX =    0.0012</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">9 9 7 7 7 7 8 8 6 6 8 8 6 6 6 7 7 7 1 1 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="21">7 7 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="21">3 5 4 6 1 9 1 9 2 3 2 3 10 11 12 10 11 12 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="21">-180.0145 -0.0211 -180.0097 0.0219 180.0028 0.0025 -0.0001 179.9996 0.0115 -179.9957 180.0141 0.0069 -121.2861 121.2976 0.0056 58.7106 -58.7057 -179.9977 -180.0158 0.0191 -0.0155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-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="-1.874934"
                                 y3="-1.848967"
                                 z3="0.000558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.113045"
                                 y3="1.528024"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.327786"
                                 y3="1.058541"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.151871"
                                 y3="1.358096"
                                 z3="0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.63542"
                                 y3="-0.774341"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.705841"
                                 y3="-0.659539"
                                 z3="0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.221083"
                                 y3="0.626692"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.499301"
                                 y3="-1.958554"
                                 z3="-0.000512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.110075"
                                 y3="0.791538"
                                 z3="-0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.162667"
                                 y3="-1.980743"
                                 z3="0.883153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.162481"
                                 y3="-1.980215"
                                 z3="-0.884333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.922938"
                                 y3="-2.899032"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C5H3ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">143.5047</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H3ClO3/c1-2-3(6)5(8)9-4(2)7/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,7,9,1,3,4,2/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:12ClOO1O1C3C3C3CC3HHH/rB:;;;;s1s5;s2s3s5;s5;s2s4s6;s8;s8;s8;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 3.918690 0.000000 5.110426 2.263955 0.000000 3.218998 2.271282 4.489661 0.000000 2.730696 2.360881 2.494706 3.509456 0.000000 1.667788 2.335810 3.486358 2.482308 1.346165 0.000000 3.964115 1.428337 1.187975 3.451343 1.518517 2.316771 0.000000 3.376014 3.752057 3.128778 4.932669 1.465828 2.559315 2.600174 0.000000 2.749050 1.427737 3.448214 1.185887 2.344937 1.506330 2.336979 3.791022 0.000000 4.135041 4.158415 3.169251 5.526540 2.137295 3.279282 2.909504 1.105174 4.379133 0.000000 4.135333 4.158114 3.169184 5.526337 2.137267 3.279281 2.909344 1.105177 4.378792 1.767486 0.000000 2.988432 4.500528 4.199522 5.251437 2.144057 2.769161 3.538308 1.103038 4.213484 1.778027 1.778060 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0100709 1.2919588 0.7903367</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-10.06947 -10.01409 -9.98434 -9.93642 -9.24451 -7.06991 -7.05663 -7.05509 -1.08019 -1.04668 -0.99174 -0.88529 -0.78616 -0.69751 -0.63882 -0.57015 -0.55805 -0.47660 -0.47645 -0.43775 -0.42884 -0.41789 -0.41132 -0.40638 -0.38772 -0.36965 -0.36223 -0.32802 -0.30682 -0.28751 -0.27311 -0.26380</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.15186 -0.03605 -0.00317 -0.00257 0.06540 0.07203 0.10939 0.12094 0.14497 0.14783 0.15638 0.18060 0.19832 0.20761 0.23162 0.23850 0.24339 0.29426 0.30651 0.30815 0.34132 0.35674 0.37625 0.40462 0.41860 0.42874 0.43922 0.49641 0.50857 0.54923 0.55983 0.63806 0.66285 0.66957 0.68605 0.69922 0.73769 0.76183 0.76684 0.78087 0.79903 0.82183 0.87035 0.88949 0.94008 0.99702 1.02715 1.06349 1.11292 1.16822 1.22375 1.57019 1.66692 1.68592 5.82548 5.85007 5.85452 8.88452 22.23969 22.44231 22.44512 22.58551 22.68642 41.46020 41.49679 41.50534 217.81539</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="104">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="104">O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="104">-100.76320 -18.83348 -18.81221 -18.81138 -10.07235 -10.06947 -10.01409 -9.98434 -9.93642 -9.24451 -7.06991 -7.05663 -7.05509 -1.08019 -1.04668 -0.99174 -0.88529 -0.78616 -0.69751 -0.63882 -0.57015 -0.55805 -0.47660 -0.47645 -0.43775 -0.42884 -0.41789 -0.41132 -0.40638 -0.38772 -0.36965 -0.36223 -0.32802 -0.30682 -0.28751 -0.27311 -0.26380 -0.15186 -0.03605 -0.00317 -0.00257 0.06540 0.07203 0.10939 0.12094 0.14497 0.14783 0.15638 0.18060 0.19832 0.20761 0.23162 0.23850 0.24339 0.29426 0.30651 0.30815 0.34132 0.35674 0.37625 0.40462 0.41860 0.42874 0.43922 0.49641 0.50857 0.54923 0.55983 0.63806 0.66285 0.66957 0.68605 0.69922 0.73769 0.76183 0.76684 0.78087 0.79903 0.82183 0.87035 0.88949 0.94008 0.99702 1.02715 1.06349 1.11292 1.16822 1.22375 1.57019 1.66692 1.68592 5.82548 5.85007 5.85452 8.88452 22.23969 22.44231 22.44512 22.58551 22.68642 41.46020 41.49679 41.50534 217.81539</array>
                     <matrix cols="104"
                             dataType="xsd:double"
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                        <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">7   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">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  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="104">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="104">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="104">0.74383 1.22402 0.97486 1.00854 1.10211 0.90411 1.79366 1.79351 1.80160 0.22701 0.22713 0.22701 0.82012 0.81674 0.91313 0.69368 0.69940 0.90977 1.13247 0.85914 0.96469 0.87621 0.99497 1.18257 1.23502 0.13316 0.36438 0.47113 1.13249 0.85912 0.98543 0.81841 1.12892 1.28456 0.98459 0.20681 0.37447 0.32936 1.13250 0.85911 0.98644 0.82009 1.15009 1.26600 0.98066 0.23055 0.34920 0.32525 1.17438 0.81398 0.76221 0.32921 0.91955 0.90165 0.76886 -0.21334 -0.07759 0.20273 1.17428 0.81388 0.74624 0.70734 0.92444 0.86105 0.85139 0.00826 0.11271 0.26233 1.17455 0.81392 0.80404 0.26468 0.84862 0.88463 0.74721 0.06823 0.13813 0.14882 1.17412 0.81436 0.72283 0.72211 0.92735 0.89691 0.94033 0.19420 0.15253 0.22030 1.17454 0.81393 0.80562 0.18349 0.83923 0.89479 0.75149 0.05412 0.11334 0.14036 0.50178 0.23531 0.50178 0.23532 0.50529 0.25013</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8927 -4.8449 -0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9265</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.3792 -60.0501 -55.0505</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3436 -0.0004 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.2193 0.1099 5.1094 -2.3436 -0.0004 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.9856 25.5294 -0.0120 14.4934 -7.4420 -0.0087 11.9006 17.1054 -0.0059 0.0026</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-933.7582 -725.2744 -58.3776 -54.4770 0.0476 -50.6430 0.0100 0.0512 0.0119 -269.1236 -145.0179 -129.8490 -0.0044 0.0149 -21.2097</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="-1.933005"
                                 y3="-1.90874"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.118075"
                                 y3="1.586069"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.395873"
                                 y3="0.988798"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.226191"
                                 y3="1.346325"
                                 z3="0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.646692"
                                 y3="-0.759953"
                                 z3="-0.000245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.711864"
                                 y3="-0.628252"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.215378"
                                 y3="0.631209"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.519407"
                                 y3="-1.972364"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.112114"
                                 y3="0.823108"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.182315"
                                 y3="-1.972332"
                                 z3="0.884828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.182254"
                                 y3="-1.972141"
                                 z3="-0.885674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.925181"
                                 y3="-2.900227"
                                 z3="-0.000475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C5H3ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">143.5047</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H3ClO3/c1-2-3(6)5(8)9-4(2)7/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,7,9,1,3,4,2/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:12ClOO1O1C3C3C3CC3HHH/rB:;;;;s1s5;s2s3s5;s5;s2s4s6;s8;s8;s8;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 4.052236 0.000000 5.209118 2.354804 0.000000 3.268242 2.356493 4.635871 0.000000 2.823925 2.404840 2.473411 3.562284 0.000000 1.769417 2.364744 3.503267 2.488401 1.364925 0.000000 4.045202 1.454590 1.233466 3.515080 1.502909 2.302282 0.000000 3.452999 3.824419 3.088150 5.004319 1.493845 2.604843 2.621265 0.000000 2.852518 1.447575 3.511898 1.230822 2.366323 1.505539 2.335390 3.839215 0.000000 4.209850 4.207810 3.097970 5.588419 2.147406 3.311479 2.914896 1.105927 4.410284 0.000000 4.209962 4.207929 3.097839 5.588552 2.147401 3.311529 2.914857 1.105928 4.410302 1.770502 0.000000 3.025272 4.558319 4.157817 5.288133 2.158316 2.800319 3.543340 1.101832 4.244266 1.795866 1.795871 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9509409 1.2340386 0.7594920</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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 2080 NPrTT= 10637 LenC2= 1961 LenP2D= 7113.</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= 104 RedAO= T EigKep= 1.74D-03 NBF= 104</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12.</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">-877.179883846803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.833441386799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.346442460004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.340813996483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.507372609684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.417938965125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077124968642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.437060655863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019121690737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.452626269821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015565613959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453423683410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000797413589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453600074534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176391123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453610286251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010211717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453575867477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034418773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453575728722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453575947635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453576018546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453576035155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453576037586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453576037701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453576037703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.453576037719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-877.453576038</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.750969873823e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.067965602593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.167905446369e+02</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=15888474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52270 IEndB=       52270 NGot=   939524096 MDV=   924563297</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563297 LenY=   924552040</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=   5460 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.51206378e-01 -1.90613687e+00 -5.55883267e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">17 8 8 8 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040056727 -0.044006743 0.000008314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128010 0.016090592 -0.000030510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076931068 0.015674302 0.000011590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073954798 0.027113246 -0.000016806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020414782 0.011158610 -0.000006068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014645876 0.042198598 -0.000050141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071218717 -0.026326963 -0.000027926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009175590 -0.018881919 0.000013619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064857433 -0.026950427 0.000098024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000763410 0.001670470 0.000373432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000758408 0.001671508 -0.000371932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001188315 0.000588725 -0.000001596</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076931068</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028797120</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-877.467978055795</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468452188502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000474132707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468189134983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000263053519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468713820458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000524685475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468744468842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030648383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468746312765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001843923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836765596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090452832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836730715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836715273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836873404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836893289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836894001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836894067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836894085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468836894077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-877.468836894</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.744100107102e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.047341203598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.069150340585e+02</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=15888474.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52270 IEndB=       52270 NGot=   939524096 MDV=   924563297</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563297 LenY=   924552040</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=   5460 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="104">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="104">O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="104">-100.760819 -18.850392 -18.817899 -18.817668 -10.081041 -10.077449 -10.025165 -9.994649 -9.941584 -9.239510 -7.065676 -7.051710 -7.050421 -1.065483 -1.023620 -0.983766 -0.858158 -0.785708 -0.699915 -0.642778 -0.569347 -0.555788 -0.470310 -0.470055 -0.435755 -0.428870 -0.414600 -0.410165 -0.397289 -0.392400 -0.369856 -0.357326 -0.321494 -0.310022 -0.287820 -0.279140 -0.268655 -0.165417 -0.053406 -0.050590 -0.015472 0.038477 0.066049 0.099218 0.110748 0.138993 0.142470 0.152448 0.174118 0.198060 0.199306 0.226167 0.235526 0.243690 0.289877 0.300347 0.308400 0.323015 0.354093 0.373114 0.397423 0.409345 0.422175 0.431816 0.457466 0.471813 0.537068 0.541937 0.631081 0.658878 0.662200 0.672258 0.685760 0.736809 0.761755 0.764966 0.767794 0.793791 0.814474 0.856704 0.868583 0.923964 0.975962 1.022791 1.068405 1.106968 1.162949 1.211711 1.570495 1.666034 1.677679 5.827624 5.850964 5.853186 8.838539 22.219660 22.419795 22.435664 22.576571 22.663830 41.448539 41.492003 41.494315 217.753641</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="104">137.016805 29.114915 29.116401 29.116405 15.956454 15.956179 15.954041 15.954575 15.955762 21.398652 20.478852 20.497898 20.499195 2.445757 2.709859 2.809461 2.394709 2.230141 1.672729 2.112768 1.872701 1.711230 1.344919 2.024229 2.247009 2.130402 1.219095 2.204812 1.677803 1.539248 2.128611 1.916798 2.437851 2.486620 2.364094 1.916448 2.591577 2.060588 2.439583 3.004594 2.062639 2.933091 1.486335 2.016401 1.337629 1.977873 1.014733 1.297251 2.093080 1.601393 1.244049 1.465097 1.596903 1.291795 2.619376 1.723839 1.369369 2.354786 1.306399 1.860583 2.588614 1.887457 1.533458 2.299257 2.716388 3.098901 2.843679 2.684193 2.843180 3.035762 3.057498 2.778277 2.673211 2.559510 2.627404 2.650424 2.644343 2.683839 2.584099 2.557621 3.057211 2.815877 3.080260 2.509718 2.664472 3.290150 3.860444 2.730435 5.100466 5.166253 5.387339 16.513334 16.514771 16.577332 34.911412 57.411248 57.408673 57.385246 57.395541 57.395015 105.850295 105.841700 105.841425 562.031884</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.744100107102D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT156.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 11:42:54 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl O O O C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.119784 -0.213735 -0.104159 -0.099884 0.418341 -0.461944 0.107174 -0.765041 0.229079 0.262906 0.262901 0.244579</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <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">7   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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  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="104">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="104">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="104">0.74386 1.22398 0.97531 1.00882 1.10248 0.91820 1.79316 1.79187 1.80190 0.22751 0.22773 0.22733 0.80763 0.78977 0.91275 0.73621 0.72351 0.93136 1.13255 0.85906 0.97002 0.89083 0.97754 1.16325 1.23842 0.15182 0.35880 0.46943 1.13259 0.85905 0.98856 0.84475 1.08148 1.29973 0.97684 0.21129 0.40160 0.34156 1.13260 0.85903 0.99019 0.84535 1.10287 1.28013 0.97299 0.23357 0.37677 0.33645 1.17443 0.81400 0.76543 0.34207 0.91470 0.89930 0.75586 -0.21570 -0.07621 0.20865 1.17444 0.81389 0.74163 0.75830 0.89517 0.83390 0.83109 -0.00519 0.08741 0.25876 1.17463 0.81393 0.80447 0.29168 0.83978 0.86652 0.73752 0.05635 0.13529 0.15932 1.17415 0.81437 0.72418 0.72363 0.92237 0.88520 0.94140 0.18929 0.15150 0.21409 1.17462 0.81398 0.80576 0.21514 0.82948 0.87507 0.74157 0.04323 0.10819 0.15185 0.50122 0.23574 0.50122 0.23575 0.50506 0.24802</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl O O O C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.056622 -0.211727 -0.137445 -0.129938 0.417460 -0.389400 0.120505 -0.740183 0.241120 0.263033 0.263032 0.246920</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.38392550e-01 -1.81568714e+00 -4.31715336e-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">1.1143 -4.6150 -0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7476</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.5306 -59.9541 -55.5133</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.5390 0.0021 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8646 0.7119 5.1527 -2.5390 0.0021 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.7780 26.6891 0.0082 15.6763 -7.3638 0.0016 12.8785 17.5818 -0.0017 0.0048</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-984.1408 -742.8551 -59.2040 -58.2458 0.0660 -53.8191 -0.0374 0.0455 -0.0345 -278.4585 -152.7705 -133.7760 -0.0134 0.0195 -23.1282</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">-877.4688369</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.513E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">0.001047</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.3601833,0.529286,3.8308973,-1.8876771,0.0015737,-0.0008656</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H3Cl1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4383926 -1.8156871 -0.0004317</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="-1.93300514"
                        y3="-1.9087402"
                        z3="-0.00000672">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000944009 -0.001068194 -0.000001323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000489810 -0.000761770 -0.000030825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000991847 0.001011854 -0.000000914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033439 0.000703913 -0.000023278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000192609 -0.000988781 -0.000001312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001138109 0.004439800 -0.000020675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000331451 -0.000991453 0.000011005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000352717 0.000013197 -0.000000798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.001130200 -0.003034030 0.000067851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000167245 0.000098365 -0.000144000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000167709 0.000098268 0.000144541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000072700 0.000478830 -0.000000272</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1180745"
                        y3="1.5860688"
                        z3="0.00031745"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39587305"
                        y3="0.98879752"
                        z3="-0.00033832"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.22619114"
                        y3="1.34632491"
                        z3="0.00050898"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.64669234"
                        y3="-0.75995287"
                        z3="-0.00024456"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71186391"
                        y3="-0.62825194"
                        z3="-0.00008375"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.21537794"
                        y3="0.6312094"
                        z3="-0.00017184"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.51940725"
                        y3="-1.97236418"
                        z3="-0.0003996"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.11211421"
                        y3="0.82310827"
                        z3="0.00003906"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.1823148"
                        y3="-1.97233242"
                        z3="0.88482791"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.18225359"
                        y3="-1.97214065"
                        z3="-0.88567397"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.92518093"
                        y3="-2.90022665"
                        z3="-0.00047464"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">143.5047</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H3ClO3/c1-2-3(6)5(8)9-4(2)7/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,7,9,1,3,4,2/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:12ClOO1O1C3C3C3CC3HHH/rB:;;;;s1s5;s2s3s5;s5;s2s4s6;s8;s8;s8;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230402</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H3ClO3)]</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="-1.93301"
                        y3="-1.90874"
                        z3="-0.00001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.11808"
                        y3="1.58607"
                        z3="0.00032"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39587"
                        y3="0.9888"
                        z3="-0.00034"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.22619"
                        y3="1.34633"
                        z3="0.00051"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.64669"
                        y3="-0.75995"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.71186"
                        y3="-0.62825"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.21538"
                        y3="0.63121"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.51941"
                        y3="-1.97236"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.11211"
                        y3="0.82311"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.18232"
                        y3="-1.97233"
                        z3="0.88483"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.18225"
                        y3="-1.97214"
                        z3="-0.88567"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.92518"
                        y3="-2.90023"
                        z3="-0.00048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <formula concise="C5H3ClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">143.5047</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/C5H3ClO3/c1-2-3(6)5(8)9-4(2)7/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,7,9,1,3,4,2/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:12ClOO1O1C3C3C3CC3HHH/rB:;;;;s1s5;s2s3s5;s5;s2s4s6;s8;s8;s8;/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-11247.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=000230402-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">000230402</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">35 16 16 16 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">3 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.004485 0.001063 0.010102 0.003733</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.434422e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">488.5473301145</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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="-1.933005"
                                 y3="-1.90874"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.118075"
                                 y3="1.586069"
                                 z3="0.000317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.395873"
                                 y3="0.988798"
                                 z3="-0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.226191"
                                 y3="1.346325"
                                 z3="0.000509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.646692"
                                 y3="-0.759953"
                                 z3="-0.000245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.711864"
                                 y3="-0.628252"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.215378"
                                 y3="0.631209"
                                 z3="-0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.519407"
                                 y3="-1.972364"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.112114"
                                 y3="0.823108"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.182315"
                                 y3="-1.972332"
                                 z3="0.884828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.182254"
                                 y3="-1.972141"
                                 z3="-0.885674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.925181"
                                 y3="-2.900227"
                                 z3="-0.000475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C5H3ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">143.5047</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H3ClO3/c1-2-3(6)5(8)9-4(2)7/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,7,9,1,3,4,2/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:12ClOO1O1C3C3C3CC3HHH/rB:;;;;s1s5;s2s3s5;s5;s2s4s6;s8;s8;s8;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 4.052236 0.000000 5.209118 2.354803 0.000000 3.268242 2.356493 4.635871 0.000000 2.823924 2.404840 2.473411 3.562284 0.000000 1.769417 2.364744 3.503267 2.488401 1.364925 0.000000 4.045202 1.454590 1.233466 3.515080 1.502909 2.302282 0.000000 3.452998 3.824419 3.088150 5.004318 1.493845 2.604843 2.621264 0.000000 2.852517 1.447575 3.511898 1.230822 2.366322 1.505538 2.335390 3.839214 0.000000 4.209850 4.207810 3.097970 5.588419 2.147407 3.311479 2.914896 1.105927 4.410283 0.000000 4.209962 4.207930 3.097840 5.588553 2.147402 3.311529 2.914857 1.105928 4.410302 1.770502 0.000000 3.025273 4.558319 4.157818 5.288133 2.158316 2.800319 3.543339 1.101832 4.244266 1.795866 1.795871 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H3ClO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.255649"
                                 y3="-0.75886"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.088315"
                                 y3="1.529922"
                                 z3="-0.000354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.894974"
                                 y3="0.019597"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.134893"
                                 y3="2.311207"
                                 z3="-0.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.567659"
                                 y3="-0.81788"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.605502"
                                 y3="-0.12023"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.674582"
                                 y3="0.198711"
                                 z3="0.000135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.841048"
                                 y3="-2.286495"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.349652"
                                 y3="1.36341"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.440869"
                                 y3="-2.568738"
                                 z3="-0.884865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.440895"
                                 y3="-2.568539"
                                 z3="0.885637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.091708"
                                 y3="-2.873011"
                                 z3="0.000438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                        </bondArray>
                        <formula concise="C5H3ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">143.5047</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H3ClO3/c1-2-3(6)5(8)9-4(2)7/h1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,7,9,1,3,4,2/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:12ClOO1O1C3C3C3CC3HHH/rB:;;;;s1s5;s2s3s5;s5;s2s4s6;s8;s8;s8;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9509411 1.2340386 0.7594921</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= 2080 NPrTT= 10637 LenC2= 1961 LenP2D= 7113.</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= 104 RedAO= T EigKep= 1.74D-03 NBF= 104</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104</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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12.</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">-877.195182831537</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.390333079978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.804849751559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.995272721847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.604939641869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.406790562617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.411517840771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.390645839607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016144723010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.416218741941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025572902334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.467920146125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051701404185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468549022811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000628876686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468752972930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203950119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468803547470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050574540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468806262457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002714987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835725310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029462853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835576775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000148535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835680342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835836760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835879628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835882719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835882818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835882838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.468835882844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-877.468835883</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.744101283892e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.047341602489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.069153081021e+02</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=15888642.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       52438 IEndB=       52438 NGot=   939524096 MDV=   924563129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   924563129 LenY=   924551872</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=   5460 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 939523868 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=15866492.</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= 5460 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 6.36D-15 2.56D-09 XBig12= 3.99D+02 1.41D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 6.36D-15 2.56D-09 XBig12= 1.60D+02 2.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 6.36D-15 2.56D-09 XBig12= 9.06D-01 2.79D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 6.36D-15 2.56D-09 XBig12= 2.60D-03 8.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 6.36D-15 2.56D-09 XBig12= 7.92D-07 1.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 6.36D-15 2.56D-09 XBig12= 7.77D-11 9.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.36D-15 2.56D-09 XBig12= 1.50D-14 2.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 188 with 39 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 71.95 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">106.732 12.112 75.904 -0.008 -0.009 33.218</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">286.300 62.968 146.120 -0.034 -0.027 48.924</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">PT217.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 11:44:03 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-100.76080 -18.85039 -18.81789 -18.81767 -10.08104 -10.07745 -10.02517 -9.99465 -9.94158 -9.23949 -7.06566 -7.05169 -7.05040 -1.06548 -1.02362 -0.98376 -0.85815 -0.78570 -0.69991 -0.64278 -0.56935 -0.55579 -0.47031 -0.47005 -0.43576 -0.42887 -0.41460 -0.41016 -0.39729 -0.39240 -0.36986 -0.35732 -0.32149 -0.31002 -0.28782 -0.27914 -0.26866</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.16542 -0.05341 -0.05058 -0.01547 0.03847 0.06605 0.09922 0.11075 0.13898 0.14245 0.15245 0.17412 0.19805 0.19930 0.22615 0.23552 0.24372 0.28988 0.30035 0.30839 0.32302 0.35407 0.37310 0.39742 0.40933 0.42222 0.43182 0.45746 0.47182 0.53708 0.54194 0.63109 0.65895 0.66222 0.67224 0.68573 0.73679 0.76175 0.76501 0.76780 0.79381 0.81444 0.85671 0.86858 0.92399 0.97595 1.02279 1.06841 1.10701 1.16292 1.21171 1.57049 1.66605 1.67768 5.82761 5.85092 5.85320 8.83855 22.21966 22.41980 22.43566 22.57657 22.66383 41.44854 41.49200 41.49432 217.75366</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl O O O C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">0.056692 -0.211712 -0.137438 -0.129948 0.417634 -0.389550 0.120445 -0.740259 0.241134 0.263037 0.263036 0.246929</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">Cl O O O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.056692 -0.211712 -0.137438 -0.129948 0.417634 -0.389550 0.120445 0.032742 0.241134</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.76566624e-01 -1.82954898e+00 4.32061107e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.06731898e+02 1.21124759e+01 7.59036115e+01 -8.23318079e-03 -8.59929282e-03 3.32177791e+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">-13.0829 -7.7591 -0.0020 -0.0009 0.0001 12.4235 48.9274 101.7875 157.2154</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">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="30">48.7694 101.7851 157.2069 186.9801 246.3751 249.8356 335.5713 426.6584 440.3802 564.1800 603.6751 638.7572 676.5964 724.2865 778.7780 828.4617 984.3366 1033.6440 1044.2819 1138.8190 1255.3978 1404.5266 1450.7745 1453.1732 1651.3432 1689.9823 1751.8607 2989.3895 3066.1611 3112.4580</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">1.0629 5.2946 13.1474 7.0575 4.1434 5.8721 15.7564 11.4137 5.9287 7.6341 12.8568 6.9499 8.9906 8.8263 13.1848 4.3273 9.4613 1.5153 1.9922 11.2163 5.0646 1.2452 1.0431 1.0706 8.6424 13.0356 12.9256 1.0378 1.0962 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.0015 0.0323 0.1914 0.1454 0.1482 0.2160 1.0454 1.2242 0.6774 1.4317 2.7605 1.6707 2.4249 2.7280 4.7114 1.7499 5.4012 0.9539 1.2800 8.5706 4.7029 1.4473 1.2935 1.3320 13.8854 21.9354 23.3721 5.4643 6.0718 6.2773</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">1.3620 1.1556 2.0422 1.7468 2.5447 0.1428 3.6574 6.8807 0.5622 16.6516 2.3284 3.6074 26.1238 1.2820 133.8714 12.1331 75.6615 3.1991 60.5999 70.6583 60.1174 34.6880 18.3315 11.4314 75.0598 505.3823 58.7251 0.9516 4.2119 5.4459</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">17 8 8 8 6 6 6 6 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.49 -0.08 -0.34 -0.49 0.08 -0.34 0.00 0.00 0.51 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.26 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.32 0.00 0.00 -0.07 -0.23 0.18 -0.22 0.23 -0.18 -0.22 0.00 0.00 -0.67 0.00 0.00 -0.02 0.00 0.00 0.57 0.00 0.00 -0.43 0.00 0.00 -0.47 0.00 0.00 0.18 0.00 0.00 0.20 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.11 0.13 0.14 -0.21 -0.13 -0.14 -0.21 0.00 0.00 -0.03 0.12 0.27 0.00 0.04 -0.05 0.00 -0.02 0.04 0.00 0.12 -0.23 0.00 -0.06 -0.10 0.00 -0.03 -0.13 0.00 -0.01 -0.02 0.00 -0.35 -0.06 0.00 0.01 -0.14 0.00 -0.42 0.08 0.00 -0.42 0.08 0.00 -0.48 -0.27 0.00 -0.09 0.09 0.00 0.03 0.01 0.00 -0.09 0.19 0.00 0.13 -0.17 0.00 -0.07 -0.05 0.00 -0.09 -0.03 0.00 -0.07 0.00 0.00 0.28 -0.12 0.00 -0.01 -0.05 0.00 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <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:integer" dictRef="x:elementType" size="12">17 8 8 8 6 6 6 6 6 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">145.97707</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">925.06184 1462.46740 2376.24750</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99821 0.05985 8.0E-5 -0.05985 0.99821 1.7E-4 -6.0E-5 -1.8E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.09363 0.05922 0.03645</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.95094 1.23404 0.75949</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="30">70.17 146.45 226.19 269.02 354.48 359.46 482.81 613.87 633.61 811.73 868.55 919.03 973.47 1042.09 1120.49 1191.97 1416.24 1487.18 1502.49 1638.50 1806.24 2020.80 2087.34 2090.79 2375.91 2431.50 2520.53 4301.06 4411.52 4478.13</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.070702</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.079250</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.080194</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.036139</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-877.398134</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-877.389586</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-877.388642</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-877.432696</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">49.730</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">92.721</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.846</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">29.554</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">47.953</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">23.523</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">22.322</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.867</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.420</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.583</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.756</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.732</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.717</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.233</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.788</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.870</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.382</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.825</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.920</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.109</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.516</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.024</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.238255e-16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-16.622958</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-38.275775</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-30.271261</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-69.702154</scalar>
                     </list>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.627293</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.444395</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.304401</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.700908</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.109605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.252376</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.107155e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.030012</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.069106</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.100439</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.231270</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.781262e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.107204</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.246845</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.255800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.589000</scalar>
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                  <array dataType="xsd:double" dictRef="cc:forces" size="36">0.00091273 0.00111208 0.00000135 -0.00049097 0.00075975 0.00003075 -0.00099469 -0.00103860 0.00000089 -0.00004350 -0.00075618 0.00002328 0.00015824 0.00104084 0.00000130 -0.00108594 -0.00448541 0.00002068 0.00031716 0.00096385 -0.00001098 -0.00036525 -0.00004402 0.00000058 0.00115239 0.00314036 -0.00006777 0.00016886 -0.00009030 0.00014351 0.00016916 -0.00009035 -0.00014382 0.00010180 -0.00051201 0.00000023</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.933005"
                        y3="-1.90874"
                        z3="-0.000007">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000912735 -0.001112081 -0.000001353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000490969 -0.000759746 -0.000030751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000994693 0.001038602 -0.000000894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000043501 0.000756185 -0.000023280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000158245 -0.001040843 -0.000001301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.001085944 0.004485413 -0.000020676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000317165 -0.000963850 0.000010985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000365245 0.000044022 -0.000000578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.001152389 -0.003140362 0.000067771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000168857 0.000090295 -0.000143514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000169160 0.000090355 0.000143819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000101801 0.000512011 -0.000000227</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.118075"
                        y3="1.586069"
                        z3="0.000317"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.395873"
                        y3="0.988798"
                        z3="-0.000338"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.226191"
                        y3="1.346325"
                        z3="0.000509"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.646692"
                        y3="-0.759953"
                        z3="-0.000245"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.711864"
                        y3="-0.628252"
                        z3="-0.000084"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.215378"
                        y3="0.631209"
                        z3="-0.000172"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.519407"
                        y3="-1.972364"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.112114"
                        y3="0.823108"
                        z3="0.000039"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.182315"
                        y3="-1.972332"
                        z3="0.884828"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.182254"
                        y3="-1.972141"
                        z3="-0.885674"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.925181"
                        y3="-2.900227"
                        z3="-0.000475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">143.5047</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H3ClO3/c1-2-3(6)5(8)9-4(2)7/h1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,5,6,7,9,1,3,4,2/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:12ClOO1O1C3C3C3CC3HHH/rB:;;;;s1s5;s2s3s5;s5;s2s4s6;s8;s8;s8;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
