<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217837</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="3.49069"
                        y3="-4.45743"
                        z3="0.73355"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.35069"
                        y3="-0.38741"
                        z3="-0.41214"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.42271"
                        y3="1.24386"
                        z3="-0.10671"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.77622"
                        y3="-2.1933"
                        z3="-0.41554"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.0068"
                        y3="3.49167"
                        z3="0.15513"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.69056"
                        y3="-0.35891"
                        z3="0.6162"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.46579"
                        y3="2.97061"
                        z3="-1.56997"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.65169"
                        y3="-0.79099"
                        z3="-0.25895"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.08815"
                        y3="0.3757"
                        z3="-1.07733"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.57135"
                        y3="-1.49683"
                        z3="0.58537"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.31903"
                        y3="3.17381"
                        z3="0.64191"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.11425"
                        y3="2.53362"
                        z3="-0.51063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.90828"
                        y3="4.52544"
                        z3="0.99551"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5547"
                        y3="-2.69953"
                        z3="-0.02904"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.95148"
                        y3="2.48104"
                        z3="0.05619"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.08685"
                        y3="-2.77099"
                        z3="1.28867"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.20791"
                        y3="-3.16695"
                        z3="-1.12224"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.70201"
                        y3="1.11341"
                        z3="0.20287"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.23479"
                        y3="2.98714"
                        z3="-0.23869"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.17839"
                        y3="-3.32332"
                        z3="1.52046"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.46193"
                        y3="-3.71264"
                        z3="-0.87849"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.77006"
                        y3="0.22113"
                        z3="0.05486"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.28708"
                        y3="2.09053"
                        z3="-0.38561"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.93364"
                        y3="-3.78186"
                        z3="0.44169"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.04108"
                        y3="0.71775"
                        z3="-0.23351"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.16839"
                        y3="-1.52272"
                        z3="-0.93094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.31751"
                        y3="0.04405"
                        z3="-1.7984"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.8765"
                        y3="0.95272"
                        z3="-1.59493"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.01637"
                        y3="-2.24354"
                        z3="1.26602"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.94335"
                        y3="-0.78101"
                        z3="1.14235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.24953"
                        y3="2.48517"
                        z3="1.51498"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.96217"
                        y3="5.18434"
                        z3="0.11205"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.27625"
                        y3="5.04598"
                        z3="1.73094"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.91835"
                        y3="4.43886"
                        z3="1.41316"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.40051"
                        y3="0.42655"
                        z3="1.13495"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.68246"
                        y3="-2.42414"
                        z3="2.12703"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.19724"
                        y3="-3.09448"
                        z3="-2.13016"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.29599"
                        y3="0.72796"
                        z3="0.40689"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.37746"
                        y3="4.06094"
                        z3="-0.35052"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.5670"
                        y3="-3.39391"
                        z3="2.53784"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.07711"
                        y3="-4.08092"
                        z3="-1.70187"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.60581"
                        y3="-0.85463"
                        z3="0.16089"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.29222"
                        y3="2.44773"
                        z3="-0.61574"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C18H18Cl2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.09559999999976</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/C18H18Cl2O5/c1-12(25-17-8-4-14(20)5-9-17)18(22)24-11-15(21)10-23-16-6-2-13(19)3-7-16/h2-9,12,15,21H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,21,22,23,16,17,18,19,10,9,11,24,25,8,14,15,12,1,2,6,7,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,22.1/rA:43ClClOOOOO1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s8;s4s8;s5;s3s7s11;s11;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s1s20s21;s2s22s23;s8;s9;s9;s10;s10;s11;s13;s13;s13;s6;s16;s17;s18;s19;s20;s21;s22;s23;/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-29699.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=000217837.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">000217837</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">24 25 9 12 10 14 11 15 8 35 12 9 10 26 27 28 29 30 12 13 31 32 33 34 16 17 18 19 20 36 21 37 22 38 23 39 24 40 24 41 25 42 25 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.7222 1.7229 1.4624 1.3863 1.4557 1.3776 1.4477 1.3869 1.4254 0.985 1.1986 1.5325 1.5421 1.1198 1.1063 1.1056 1.104 1.1032 1.5397 1.5163 1.1141 1.1034 1.1006 1.0964 1.4001 1.4125 1.3979 1.4107 1.3999 1.0853 1.3892 1.0887 1.3996 1.0891 1.3903 1.089 1.3944 1.0914 1.4036 1.0918 1.3947 1.0934 1.4029 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 10 11 8 6 6 6 9 9 10 3 3 3 8 8 27 4 4 4 8 8 29 5 5 5 12 12 13 3 3 7 11 11 11 32 32 33 4 4 16 5 5 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 1 1 20 2 2 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">12 14 15 35 9 10 26 10 26 26 8 27 28 27 28 28 8 29 30 29 30 30 12 13 31 13 31 31 7 11 11 32 33 34 33 34 34 16 17 17 18 19 19 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 24 41 41 25 42 42 25 43 43 20 21 21 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">117.3984 117.8549 119.1953 110.515 111.4144 108.2497 103.3094 112.5332 110.2846 110.6535 105.3571 107.0739 108.9868 112.0869 112.6521 110.3678 103.0132 108.6912 110.2824 111.3905 112.224 110.92 108.216 103.8034 110.0034 110.1508 111.2118 113.1082 122.1025 106.4785 131.4117 111.3804 110.7482 112.1135 106.2979 107.8869 108.1709 125.3871 112.532 122.0793 125.7219 111.9086 122.3626 118.5541 121.8231 119.6173 118.7881 119.5752 121.6366 118.4532 121.9667 119.568 118.6385 119.6309 121.7297 119.4182 120.113 120.4687 119.1947 120.5856 120.2193 119.36 120.1565 120.4831 119.1366 120.5539 120.3095 119.1809 118.8539 121.9651 119.0605 118.8911 122.0483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">12 12 12 9 9 14 14 14 10 10 15 15 15 11 11 35 35 35 6 6 6 10 10 10 26 26 26 6 6 6 9 9 9 26 26 26 5 5 13 13 31 31 5 5 5 12 12 12 31 31 31 4 4 17 17 4 4 16 16 5 5 19 19 5 5 18 18 14 14 36 36 14 14 37 37 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">9 9 9 12 12 10 10 10 14 14 11 11 11 15 15 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">8 27 28 7 11 8 29 30 16 17 12 13 31 18 19 9 10 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 3 7 3 7 3 7 32 33 34 32 33 34 32 33 34 20 36 20 36 21 37 21 37 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 25 42 25 42 25 43 25 43 1 21 1 21 1 20 1 20 2 23 2 23 2 22 2 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-164.2176 76.2927 -43.0951 5.8458 -175.0328 166.5393 -75.2078 46.5876 9.5846 -170.8821 -79.0814 163.8984 42.5979 9.8274 -171.1135 -49.8598 74.3871 -168.2482 66.8796 -177.0142 -51.8198 -54.9167 61.1895 -173.6161 -179.0045 -62.8983 62.2961 165.2296 48.8846 -76.1658 -71.1951 172.46 47.4096 52.6885 -63.6564 171.2932 117.2707 -63.7217 -129.8794 49.1282 -3.6613 175.3463 60.6972 -57.375 -178.2982 -54.9635 -173.0357 66.0411 179.8942 61.822 -59.1012 179.5623 0.4213 0.071 -179.07 -179.6316 0.239 -0.0806 179.79 179.1922 0.4662 0.2256 -178.5004 -179.2129 0.4655 -0.1172 179.5612 0.0999 -179.8399 179.2603 -0.6794 -0.0804 -179.8679 -179.9482 0.2643 -0.064 -179.8214 178.6934 -1.0641 -0.1502 179.8805 -179.8215 0.2092 179.881 -0.2665 -0.1794 179.673 -179.8907 0.2564 -0.1024 -179.9553 179.9238 -0.2048 -0.3196 179.5518 -179.8141 0.3143 0.1553 -179.7164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">226</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18915 NPrTT= 94972 LenC2= 15946 LenP2D= 48710.</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= 302 RedAO= T EigKep= 5.96D-04 NBF= 302</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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 17 out of a maximum of 226</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="123">0.00174 0.00334 0.00366 0.00507 0.00543 0.00958 0.01230 0.01331 0.01977 0.01995 0.02010 0.02024 0.02047 0.02065 0.02071 0.02082 0.02096 0.02105 0.02114 0.02116 0.02127 0.02131 0.02138 0.02147 0.02162 0.02191 0.02501 0.02664 0.03327 0.04017 0.04726 0.04854 0.05200 0.05474 0.05586 0.05781 0.05859 0.05875 0.05945 0.07567 0.07745 0.09075 0.10626 0.11097 0.13213 0.13551 0.15412 0.15694 0.15967 0.15999 0.16000 0.16000 0.16001 0.16005 0.16013 0.16044 0.16084 0.16167 0.17007 0.17991 0.20006 0.20572 0.21398 0.22011 0.22063 0.22858 0.22990 0.23540 0.23945 0.24285 0.24756 0.24965 0.25000 0.25195 0.25311 0.25784 0.26022 0.27560 0.28455 0.29016 0.29130 0.30369 0.30868 0.31729 0.32259 0.33042 0.33098 0.33230 0.33293 0.33336 0.33347 0.33664 0.34096 0.34493 0.34596 0.34644 0.34681 0.34930 0.34948 0.35043 0.35377 0.36209 0.37961 0.38262 0.41195 0.41374 0.41713 0.41808 0.41969 0.44296 0.44671 0.45098 0.45479 0.46005 0.46054 0.46555 0.46922 0.47654 0.48632 0.50423 0.50471 0.65531 1.00656</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.58105360D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00098847 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000012 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">3.44333 3.44891 2.83154 2.65335 2.77805 2.65557 2.77525 2.66764 2.77658 1.87611 2.34986 2.88868 2.91092 2.08481 2.08302 2.08490 2.09117 2.09628 2.91313 2.89894 2.09242 2.08329 2.08330 2.08656 2.67775 2.67824 2.67642 2.67558 2.67435 2.06646 2.66096 2.06688 2.67394 2.06684 2.66103 2.06678 2.65661 2.06697 2.66734 2.06625 2.65494 2.06687 2.66633 2.06660 2.02701 2.05429 2.06946 1.88302 1.95126 1.89772 1.83431 1.97530 1.88865 1.91106 1.84944 1.90224 1.89279 1.95189 1.94212 1.92271 1.86787 1.93408 1.92353 1.90661 1.92300 1.90845 1.93348 1.84599 1.92413 1.92297 1.89902 1.93825 2.15639 1.91701 2.20933 1.91847 1.90993 1.93183 1.90076 1.90339 1.89907 2.16810 2.01565 2.09943 2.17957 2.00270 2.10088 2.08699 2.12122 2.07493 2.09623 2.07800 2.10891 2.08749 2.12638 2.06927 2.09515 2.07631 2.11171 2.08503 2.09684 2.10131 2.07920 2.10135 2.10262 2.08264 2.09638 2.10416 2.07834 2.10168 2.10316 2.08248 2.08122 2.11948 2.08099 2.08032 2.12187 3.00787 0.90470 -1.18864 0.02093 3.13196 3.04865 -1.15728 0.95756 0.07723 -3.06052 -1.20592 2.99380 0.89710 -0.01626 3.13502 -0.85941 1.33405 -2.90430 1.07801 -3.13457 -0.97600 -1.07210 0.99850 -3.12611 3.08989 -1.12269 1.03588 3.10928 1.01435 -1.08248 -0.99452 -3.08945 1.09691 1.11403 -0.98090 -3.07773 2.38193 -0.79138 -1.86471 1.24517 0.26405 -2.90926 1.05102 -1.03564 -3.12846 -1.03937 -3.12603 1.06434 3.13846 1.05180 -1.04102 -3.13493 0.01716 0.00264 -3.12845 3.13304 0.00195 -0.00487 -3.13596 -3.13227 0.01955 -0.00087 -3.13224 3.13317 -0.01375 0.00079 3.13705 0.00071 -3.13974 3.13208 -0.00837 0.00367 -3.13064 3.13458 0.00026 0.00100 -3.13685 3.13271 -0.00514 -0.00083 3.13836 -3.13698 0.00221 3.14137 -0.00189 -0.00137 3.13855 3.13962 -0.00030 -0.00926 3.13400 -3.13755 -0.00108 0.00029 3.13676 3.13746 0.00099 -0.00173 -3.13820</array>
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                     </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">0.000026 0.000004 0.005121 0.000989</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.697261e-08</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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">24 25 9 12 10 14 11 15 8 35 12 9 10 26 27 28 29 30 12 13 31 32 33 34 16 17 18 19 20 36 21 37 22 38 23 39 24 40 24 41 25 42 25 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.8221 1.8251 1.4984 1.4041 1.4701 1.4053 1.4686 1.4117 1.4693 0.9928 1.2435 1.5286 1.5404 1.1032 1.1023 1.1033 1.1066 1.1093 1.5416 1.5341 1.1073 1.1024 1.1024 1.1042 1.417 1.4173 1.4163 1.4159 1.4152 1.0935 1.4081 1.0937 1.415 1.0937 1.4082 1.0937 1.4058 1.0938 1.4115 1.0934 1.4049 1.0937 1.411 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 10 11 8 6 6 6 9 9 10 3 3 3 8 8 27 4 4 4 8 8 29 5 5 5 12 12 13 3 3 7 11 11 11 32 32 33 4 4 16 5 5 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 1 1 20 2 2 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">12 14 15 35 9 10 26 10 26 26 8 27 28 27 28 28 8 29 30 29 30 30 12 13 31 13 31 31 7 11 11 32 33 34 33 34 34 16 17 17 18 19 19 20 36 36 21 37 37 22 38 38 23 39 39 24 40 40 24 41 41 25 42 42 25 43 43 20 21 21 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">116.1392 117.7019 118.5713 107.889 111.7991 108.7315 105.0984 113.1762 108.2115 109.4957 105.9651 108.9905 108.4489 111.8351 111.2754 110.1631 107.0212 110.8145 110.21 109.241 110.1797 109.3463 110.7805 105.7672 110.2445 110.1779 108.8057 111.0534 123.5518 109.8365 126.5855 109.92 109.4311 110.6855 108.9057 109.0564 108.8087 124.2232 115.488 120.2885 124.8802 114.746 120.3714 119.5759 121.5369 118.8846 120.105 119.0605 120.8318 119.6045 121.8325 118.5604 120.043 118.9641 120.9922 119.4636 120.1403 120.396 119.1292 120.3984 120.4711 119.3267 120.1137 120.5593 119.0802 120.4175 120.5021 119.3175 119.2451 121.4374 119.2318 119.1935 121.5741</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">12 12 12 9 9 14 14 14 10 10 15 15 15 11 11 35 35 35 6 6 6 10 10 10 26 26 26 6 6 6 9 9 9 26 26 26 5 5 13 13 31 31 5 5 5 12 12 12 31 31 31 4 4 17 17 4 4 16 16 5 5 19 19 5 5 18 18 14 14 36 36 14 14 37 37 15 15 38 38 15 15 39 39 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">9 9 9 12 12 10 10 10 14 14 11 11 11 15 15 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">8 27 28 7 11 8 29 30 16 17 12 13 31 18 19 9 10 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 3 7 3 7 3 7 32 33 34 32 33 34 32 33 34 20 36 20 36 21 37 21 37 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 25 42 25 42 25 43 25 43 1 21 1 21 1 20 1 20 2 23 2 23 2 22 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">172.3384 51.8356 -68.1043 1.1991 179.448 174.675 -66.3073 54.8644 4.425 -175.3547 -69.0941 171.532 51.3998 -0.9318 179.6232 -49.2404 76.4354 -166.404 61.7656 -179.5976 -55.9205 -61.4266 57.2101 -179.1128 177.0378 -64.3255 59.3517 178.1486 58.118 -62.0213 -56.9816 -177.0122 62.8485 63.8291 -56.2015 -176.3409 136.4747 -45.3428 -106.8398 71.3427 15.1289 -166.6886 60.2192 -59.3375 -179.2475 -59.5513 -179.1081 60.9819 179.8206 60.2638 -59.6462 -179.6182 0.9834 0.1514 -179.2469 179.5102 0.1117 -0.2788 -179.6773 -179.4658 1.1199 -0.0499 -179.4643 179.5175 -0.7879 0.0452 179.7397 0.0405 -179.8938 179.4548 -0.4795 0.2103 -179.3726 179.598 0.0151 0.0574 -179.7283 179.4909 -0.2948 -0.0475 179.8149 -179.7358 0.1266 179.9875 -0.1084 -0.0784 179.8257 179.8869 -0.0173 -0.5306 179.5652 -179.7683 -0.0616 0.0164 179.7231 179.7633 0.0566 -0.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="3.490685"
                                 y3="-4.457425"
                                 z3="0.733548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.350685"
                                 y3="-0.387407"
                                 z3="-0.412137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.422712"
                                 y3="1.243856"
                                 z3="-0.106705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.77622"
                                 y3="-2.193297"
                                 z3="-0.41554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.006797"
                                 y3="3.49167"
                                 z3="0.155128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.69056"
                                 y3="-0.358914"
                                 z3="0.616202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.465793"
                                 y3="2.970606"
                                 z3="-1.569972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.651687"
                                 y3="-0.790987"
                                 z3="-0.258953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.088153"
                                 y3="0.375697"
                                 z3="-1.077335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.571348"
                                 y3="-1.496825"
                                 z3="0.585373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.319032"
                                 y3="3.173808"
                                 z3="0.641914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.114253"
                                 y3="2.533622"
                                 z3="-0.510631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.908284"
                                 y3="4.52544"
                                 z3="0.995512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.554701"
                                 y3="-2.69953"
                                 z3="-0.02904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.95148"
                                 y3="2.481043"
                                 z3="0.056192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.086847"
                                 y3="-2.770994"
                                 z3="1.28867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.207911"
                                 y3="-3.166953"
                                 z3="-1.122242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.702006"
                                 y3="1.113411"
                                 z3="0.202865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.23479"
                                 y3="2.98714"
                                 z3="-0.238691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.178389"
                                 y3="-3.323323"
                                 z3="1.52046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.461925"
                                 y3="-3.712642"
                                 z3="-0.878493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.770062"
                                 y3="0.221131"
                                 z3="0.054861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.287077"
                                 y3="2.090526"
                                 z3="-0.385607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.93364"
                                 y3="-3.781856"
                                 z3="0.441687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.041075"
                                 y3="0.717751"
                                 z3="-0.233506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.168392"
                                 y3="-1.522716"
                                 z3="-0.930939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.317506"
                                 y3="0.044045"
                                 z3="-1.798404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.876502"
                                 y3="0.952724"
                                 z3="-1.594927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.01637"
                                 y3="-2.243544"
                                 z3="1.266021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.943347"
                                 y3="-0.781005"
                                 z3="1.142345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.249533"
                                 y3="2.48517"
                                 z3="1.514982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.962173"
                                 y3="5.184336"
                                 z3="0.112052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.276248"
                                 y3="5.04598"
                                 z3="1.730944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.918354"
                                 y3="4.438862"
                                 z3="1.413157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.400514"
                                 y3="0.426553"
                                 z3="1.134945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.682459"
                                 y3="-2.424142"
                                 z3="2.127034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.197242"
                                 y3="-3.09448"
                                 z3="-2.130162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.295991"
                                 y3="0.727959"
                                 z3="0.406888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.377464"
                                 y3="4.060941"
                                 z3="-0.350517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.566995"
                                 y3="-3.393908"
                                 z3="2.537839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.077113"
                                 y3="-4.080923"
                                 z3="-1.701868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.605805"
                                 y3="-0.854633"
                                 z3="0.16089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.292224"
                                 y3="2.447729"
                                 z3="-0.615741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Cl2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.09559999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Cl2O5/c1-12(25-17-8-4-14(20)5-9-17)18(22)24-11-15(21)10-23-16-6-2-13(19)3-7-16/h2-9,12,15,21H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,21,22,23,16,17,18,19,10,9,11,24,25,8,14,15,12,1,2,6,7,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,22.1/rA:43ClClOOOOO1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s8;s4s8;s5;s3s7s11;s11;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s1s20s21;s2s22s23;s8;s9;s9;s10;s10;s11;s13;s13;s13;s6;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.314770 0.000000 8.257051 6.973752 0.000000 5.846962 6.387505 3.511033 0.000000 8.698285 5.851358 3.320202 5.985287 0.000000 9.151193 9.099583 2.869599 3.594834 6.091367 0.000000 9.795993 7.686430 2.263774 5.336115 3.059604 4.562307 0.000000 8.089580 8.014006 2.382046 2.346992 5.647753 1.425426 4.156284 0.000000 8.361787 7.507405 1.462407 2.959539 4.561466 2.444469 2.713591 1.532472 0.000000 6.747989 7.080987 2.830618 1.455723 5.631787 2.405588 4.961310 1.542150 2.556956 0.000000 9.020947 6.777829 2.345902 5.489358 1.447695 4.883440 2.499758 4.687477 3.730286 4.835939 0.000000 9.046438 7.094895 1.386290 4.739944 2.420732 4.034089 1.198640 3.671521 2.434394 4.201745 1.539667 0.000000 10.483766 8.080361 3.499759 6.866581 2.332908 5.633991 3.051235 5.733893 4.786351 6.072524 1.516298 2.505639 0.000000 4.476258 5.436496 4.364148 1.377593 6.219337 4.795847 6.178769 3.645095 4.119991 2.427111 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4.682816 0.000000 8.369259 8.610038 3.373526 2.537282 6.614818 2.005178 4.847386 1.119811 2.189137 2.202367 5.714023 4.566183 6.737915 3.906031 6.574010 4.810808 4.678904 5.652916 7.862490 6.151391 6.041440 6.267219 8.302826 6.650008 7.581723 0.000000 7.772329 6.824416 2.076646 2.685331 4.593995 3.409411 2.939206 2.201642 1.106269 2.849756 4.092373 2.810278 5.296823 3.710166 4.479370 4.736065 4.140705 3.777046 5.640737 5.880077 5.407683 4.491566 6.131511 6.142293 5.622915 2.575464 0.000000 9.432229 8.419118 2.100730 3.962270 4.958725 2.696697 2.462229 2.208143 1.105602 3.529508 4.059227 2.603931 4.832034 5.179317 5.326478 6.045055 5.820447 4.921444 6.582258 7.317249 7.125849 5.927960 7.353497 7.766711 7.054187 2.579512 1.815921 0.000000 6.893951 7.780421 3.794570 2.090011 6.577712 2.603269 5.960986 2.199794 3.515237 1.104045 5.711232 5.176062 6.864414 2.818674 6.287228 2.976713 4.117338 5.121110 7.562995 4.338970 5.178061 5.518284 7.825949 5.248669 6.907278 2.583289 3.887438 4.375041 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6.346225 7.093776 8.452998 6.659015 4.372442 4.506488 4.318842 5.594556 7.833030 7.586678 7.810013 4.339331 0.000000 2.843786 5.048796 6.664850 4.619632 7.451357 7.215322 8.581639 6.467757 6.996414 4.953477 7.420147 7.614484 8.784783 3.401856 6.407221 2.164172 3.910858 5.149392 6.990911 1.091356 3.432777 4.390322 6.448584 2.163050 5.172911 6.959055 6.761056 8.099668 4.893679 4.593165 6.598684 9.587791 8.942417 9.095908 7.223240 2.483798 4.999242 5.000146 8.035809 0.000000 2.840984 4.524886 7.151660 4.479503 8.067144 8.064006 8.389246 6.762014 6.850655 5.789406 8.346151 7.920783 9.860463 3.410725 6.886016 3.916881 2.159913 5.700880 7.219644 3.430023 1.091803 4.657043 6.425211 2.169067 5.110047 6.793018 6.028047 7.797087 6.174779 5.928162 8.032949 10.268942 10.311624 10.355907 8.385970 5.002065 2.515789 5.762276 8.258711 4.325197 0.000000 4.106193 2.842715 4.550188 3.682714 4.631113 6.332240 5.848611 5.274613 5.008009 4.247494 5.001439 5.076420 6.480015 2.847368 3.400858 2.794530 2.991214 2.166059 3.913375 2.850534 3.044542 1.093385 3.435010 2.958878 2.165165 5.914370 4.476475 6.033666 4.951251 3.683090 4.597913 7.014414 6.751928 7.075117 6.218206 3.400769 3.676522 2.486351 5.001986 3.478406 3.755123 0.000000 7.081257 2.843039 6.840964 7.642330 4.477604 9.491330 6.845053 8.586169 7.679606 8.006922 5.796126 6.407915 6.734933 7.094447 3.407811 7.073762 6.961524 3.916655 2.160131 6.896692 6.784527 3.430561 1.091273 6.744539 2.168940 9.351246 7.131965 8.361933 8.886204 7.238642 5.937378 6.865580 6.577668 7.750708 9.094710 7.483676 7.291423 5.005507 2.517757 7.176118 6.979232 4.327308 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2320254 0.1351048 0.0921821</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-18.79215 -18.77877 -10.05089 -9.99228 -9.98053 -9.97737 -9.97311 -9.97176 -9.96900 -9.96036 -9.95405 -9.92530 -9.92335 -9.92315 -9.91833 -9.91759 -9.91560 -9.91422 -9.91253 -9.90646 -9.18595 -9.18158 -7.01128 -7.00684 -6.99773 -6.99730 -6.99343 -6.99296 -1.05956 -0.99983 -0.99792 -0.98140 -0.96151 -0.83289 -0.82711 -0.77972 -0.77755 -0.74692 -0.72768 -0.70618 -0.69815 -0.68686 -0.65576 -0.64782 -0.61706 -0.59247 -0.57699 -0.56640 -0.55316 -0.54432 -0.52427 -0.50994 -0.50429 -0.49393 -0.47420 -0.46689 -0.45502 -0.44886 -0.44457 -0.43962 -0.43196 -0.42873 -0.41408 -0.40957 -0.40502 -0.40318 -0.39669 -0.39319 -0.38101 -0.37576 -0.36909 -0.36532 -0.36229 -0.35563 -0.35283 -0.34395 -0.34260 -0.33863 -0.32957 -0.32521 -0.32399 -0.30257 -0.29876 -0.29476 -0.28658 -0.27443 -0.27101 -0.26825 -0.26578 -0.25465 -0.25063 -0.24452 -0.24201 -0.20054 -0.19619</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.07314 -0.05611 -0.04867 -0.03930 -0.03284 0.01168 0.02268 0.02533 0.03423 0.06290 0.07010 0.07380 0.08673 0.08736 0.09023 0.09667 0.09940 0.10675 0.11196 0.11856 0.12366 0.13465 0.13880 0.14024 0.14584 0.14706 0.15165 0.15350 0.15755 0.15914 0.16484 0.16994 0.17548 0.18181 0.19246 0.19456 0.19751 0.20219 0.20684 0.21974 0.22407 0.23030 0.23714 0.23977 0.24755 0.25153 0.26964 0.27544 0.28105 0.28752 0.29124 0.29617 0.30104 0.30412 0.30464 0.31294 0.32514 0.32619 0.33452 0.34184 0.34822 0.35050 0.35891 0.35990 0.36532 0.36811 0.37197 0.37402 0.37777 0.38202 0.38984 0.39688 0.40284 0.40525 0.41482 0.41612 0.41868 0.42215 0.42553 0.43581 0.43591 0.45355 0.46669 0.46902 0.47295 0.47768 0.48357 0.49737 0.50071 0.50557 0.52019 0.52315 0.52710 0.54489 0.56185 0.57469 0.59273 0.61183 0.62552 0.62942 0.63064 0.63150 0.64422 0.64721 0.66118 0.67649 0.68658 0.69559 0.70145 0.70323 0.71502 0.73439 0.74011 0.74169 0.75349 0.78174 0.78803 0.79964 0.81235 0.81892 0.83553 0.83987 0.85714 0.87226 0.87748 0.88428 0.89218 0.91250 0.92220 0.92616 0.93720 0.94939 0.95386 0.96206 0.98351 0.98649 1.00547 1.02672 1.04165 1.04608 1.06164 1.07535 1.07938 1.09294 1.09788 1.11488 1.12077 1.13601 1.15249 1.16411 1.17641 1.18160 1.18855 1.21051 1.24014 1.27171 1.29955 1.31483 1.34128 1.36576 1.39085 1.40500 1.46422 1.50821 1.66138 1.70658 1.76587 1.81902 1.85464 5.87099 5.88104 5.90677 5.90725 5.91403 5.93038 8.84533 8.87652 22.26157 22.27494 22.40536 22.45536 22.50125 22.52027 22.54247 22.55133 22.56082 22.58129 22.60907 22.61291 22.62451 22.65118 22.68702 22.70477 22.77127 22.80757 41.48029 41.49755 41.52748 41.56277 41.57616 217.76002 217.79367</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="302">0.74381 1.22405 0.97427 1.01006 1.08606 0.92636 1.78659 1.79952 1.80299 0.22814 0.22769 0.22693 0.72347 0.88124 0.93066 0.59855 0.89730 0.94052 0.74381 1.22405 0.97427 1.01002 1.08605 0.92497 1.79169 1.79513 1.80227 0.22773 0.22741 0.22763 0.78825 0.83233 0.91462 0.70154 0.77414 0.96223 1.13234 0.85934 0.94394 0.89064 1.21198 1.04686 1.18607 0.43008 0.20615 0.40078 1.13227 0.85938 0.94004 0.90550 1.06119 1.22460 1.16862 0.23226 0.38759 0.35715 1.13230 0.85933 0.94304 0.91297 0.99809 1.16257 1.28728 0.17626 0.34942 0.44040 1.13229 0.85951 0.94361 0.89883 1.14900 1.15260 1.16179 0.41091 0.34509 0.36680 1.13247 0.85917 0.97932 0.82499 1.06551 1.25428 1.08843 0.34626 0.39355 0.21549 1.17442 0.81399 0.74440 0.56697 0.81608 0.89995 0.84270 0.09267 0.08024 0.10673 1.17439 0.81413 0.74892 0.62427 0.92572 0.83604 0.83935 0.19162 0.08605 0.08000 1.17440 0.81404 0.74882 0.64429 0.86014 0.89643 0.83981 0.09745 0.16297 0.11840 1.17439 0.81398 0.74577 0.58454 0.73208 0.94630 0.89170 0.02002 0.09893 0.10764 1.17457 0.81385 0.80853 0.23243 0.78544 0.80151 0.88512 0.13067 0.05429 0.05812 1.17418 0.81428 0.72476 0.70940 0.92661 0.86485 0.94431 0.20678 0.13824 0.23721 1.17440 0.81401 0.77806 0.26734 0.78213 0.82147 0.95583 -0.02095 0.14698 -0.09874 1.17441 0.81399 0.77809 0.27357 0.85495 0.87377 0.82953 -0.11597 -0.03975 0.18384 1.17427 0.81413 0.74689 0.50800 0.91068 0.83298 0.91772 0.07543 0.24260 0.11989 1.17433 0.81407 0.75135 0.53943 0.89752 0.80730 0.93451 0.08117 0.19782 0.17558 1.17427 0.81404 0.74826 0.51035 0.95081 0.90264 0.80908 0.15157 0.01613 0.27536 1.17432 0.81409 0.75119 0.54535 0.89994 0.95054 0.78945 0.05346 0.17972 0.23031 1.17435 0.81403 0.75020 0.52806 0.89282 0.79675 0.93935 0.03200 0.17406 0.09556 1.17437 0.81406 0.75423 0.50699 0.90798 0.79853 0.92014 0.07198 0.20887 0.02133 1.17435 0.81393 0.75281 0.52482 0.89751 0.95847 0.77252 -0.13210 0.14587 0.20201 1.17436 0.81408 0.75403 0.50153 0.94602 0.90399 0.77760 0.15441 -0.06822 0.22651 1.17434 0.81401 0.75032 0.61999 0.80784 0.84767 0.95398 -0.01149 0.20743 0.01841 1.17434 0.81396 0.74878 0.63873 0.86173 0.88962 0.85689 -0.00821 0.00766 0.25068 0.50726 0.24190 0.50825 0.24037 0.50750 0.22352 0.51322 0.23537 0.51479 0.26790 0.50973 0.24338 0.50530 0.23700 0.50796 0.24562 0.51103 0.27375 0.48753 0.16825 0.51846 0.22132 0.51278 0.22351 0.51421 0.20911 0.51271 0.22380 0.51291 0.23095 0.51264 0.22882 0.51041 0.23352 0.51361 0.23067</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3332 1.2486 2.2024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4429</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.5587 -163.4525 -154.2514</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1774 -6.2584 10.0156</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.8045 0.3017 9.5028 4.1774 -6.2584 10.0156</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-70.7314 169.6531 -4.0590 -41.1509 92.7044 -14.3227 -41.6757 6.7842 12.9042 -20.8982</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7120.9964 -7281.4629 -725.8093 946.7806 -21.6856 1008.2235 327.3116 -51.9063 189.2430 -2262.3795 -1205.7665 -1284.9966 128.6602 -146.2246 292.3480</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="3.475351"
                                 y3="-4.756585"
                                 z3="0.675518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.596447"
                                 y3="-0.371881"
                                 z3="-0.251624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.615394"
                                 y3="1.306873"
                                 z3="0.034398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.765803"
                                 y3="-2.016007"
                                 z3="-0.500294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.091182"
                                 y3="3.623732"
                                 z3="0.148663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.745049"
                                 y3="-0.371844"
                                 z3="0.985995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.939587"
                                 y3="2.621713"
                                 z3="-1.77176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.808776"
                                 y3="-0.792587"
                                 z3="-0.065299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.333436"
                                 y3="0.390339"
                                 z3="-0.908756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.653324"
                                 y3="-1.575969"
                                 z3="0.585899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.269932"
                                 y3="3.241887"
                                 z3="0.546581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.942046"
                                 y3="2.391712"
                                 z3="-0.549724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.033325"
                                 y3="4.558745"
                                 z3="0.737446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.567902"
                                 y3="-2.65916"
                                 z3="-0.145095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.080338"
                                 y3="2.619176"
                                 z3="0.076486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.204513"
                                 y3="-2.98957"
                                 z3="1.184072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.299176"
                                 y3="-2.971401"
                                 z3="-1.221809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.869599"
                                 y3="1.251758"
                                 z3="0.379249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.359954"
                                 y3="3.075009"
                                 z3="-0.322822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.032462"
                                 y3="-3.631202"
                                 z3="1.431059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.530996"
                                 y3="-3.607429"
                                 z3="-0.975061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.946807"
                                 y3="0.339676"
                                 z3="0.279618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.432265"
                                 y3="2.1677"
                                 z3="-0.422004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.883483"
                                 y3="-3.930717"
                                 z3="0.352926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.210395"
                                 y3="0.8079"
                                 z3="-0.117821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.390983"
                                 y3="-1.467634"
                                 z3="-0.715273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.636501"
                                 y3="0.074366"
                                 z3="-1.702152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.185373"
                                 y3="0.937693"
                                 z3="-1.346749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.065005"
                                 y3="-2.444859"
                                 z3="1.13372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.099872"
                                 y3="-0.924455"
                                 z3="1.292844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.244493"
                                 y3="2.657036"
                                 z3="1.486437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.044451"
                                 y3="5.126784"
                                 z3="-0.20731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.533529"
                                 y3="5.163463"
                                 z3="1.511969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.073278"
                                 y3="4.364424"
                                 z3="1.053531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.341452"
                                 y3="0.399754"
                                 z3="1.462848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.863156"
                                 y3="-2.769147"
                                 z3="2.028699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.001036"
                                 y3="-2.702466"
                                 z3="-2.23919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.110611"
                                 y3="0.872271"
                                 z3="0.681595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.495824"
                                 y3="4.13504"
                                 z3="-0.555289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.321437"
                                 y3="-3.891989"
                                 z3="2.453247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.208158"
                                 y3="-3.841314"
                                 z3="-1.801079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.792347"
                                 y3="-0.718925"
                                 z3="0.507159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.422438"
                                 y3="2.512589"
                                 z3="-0.732747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Cl2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.09559999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Cl2O5/c1-12(25-17-8-4-14(20)5-9-17)18(22)24-11-15(21)10-23-16-6-2-13(19)3-7-16/h2-9,12,15,21H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,21,22,23,16,17,18,19,10,9,11,24,25,8,14,15,12,1,2,6,7,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,22.1/rA:43ClClOOOOO1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s8;s4s8;s5;s3s7s11;s11;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s1s20s21;s2s22s23;s8;s9;s9;s10;s10;s11;s13;s13;s13;s6;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.619749 0.000000 8.618221 7.410174 0.000000 6.030174 6.575958 3.471200 0.000000 9.053170 6.035111 3.564611 5.972956 0.000000 9.321874 9.423123 2.873858 3.713251 6.328893 0.000000 9.473648 7.347936 2.334037 4.811993 2.969191 4.943401 0.000000 8.325899 8.417808 2.416988 2.420685 5.895705 1.469303 4.250097 0.000000 8.681033 7.993488 1.498385 2.900830 4.827109 2.482671 2.768866 1.528621 0.000000 6.905433 7.396652 2.935365 1.470083 5.895794 2.446489 4.867085 1.540394 2.561818 0.000000 9.301070 6.936199 2.411821 5.383985 1.468597 5.032751 2.491538 4.805945 3.808856 5.012690 0.000000 9.052490 7.104802 1.404091 4.411519 2.477829 4.225222 1.243495 3.722783 2.463811 4.187846 1.541564 0.000000 10.822418 8.321251 3.377536 6.695590 2.394670 5.632577 3.171277 5.695031 4.666463 6.167826 1.534051 2.522135 0.000000 4.628228 5.649204 4.466974 1.405268 6.324194 4.894868 5.693433 3.740818 4.186980 2.461024 5.982778 5.250077 7.417850 0.000000 7.777968 4.627861 3.922033 5.469745 1.411656 6.611243 3.540616 5.963528 5.041807 5.639058 2.476394 3.094945 3.727425 5.534133 0.000000 4.113680 5.653559 5.059004 2.494503 6.700393 5.244826 6.575251 4.402087 5.059039 2.890114 6.353942 5.914666 7.779530 1.417007 5.859660 0.000000 4.107898 5.115203 5.326950 2.386944 6.739231 6.089031 6.049581 4.791661 4.959351 3.732599 6.647876 5.851304 8.122951 1.417262 5.792265 2.458108 0.000000 6.555754 4.113831 3.502447 4.289199 2.507063 5.876095 3.794093 5.124857 4.479565 4.522138 2.926809 3.172985 4.414911 4.199598 1.416301 4.448631 4.552344 0.000000 7.973373 4.109504 5.292258 6.555289 2.381327 8.004678 4.559710 7.285455 6.321824 6.898575 3.736279 4.361833 4.756736 6.440857 1.415856 6.754727 6.450896 2.457297 0.000000 2.793750 5.114351 6.296197 3.764209 7.427289 6.648393 7.628242 5.808132 6.380328 4.303870 7.302238 7.003335 8.772421 2.447508 6.395654 1.415203 2.830328 4.997612 7.057734 0.000000 2.797408 4.515432 6.508603 3.691465 7.458251 7.328267 7.175088 6.104438 6.296764 4.906319 7.554716 6.944971 9.073228 2.448149 6.330833 2.838238 1.408118 5.087563 6.765173 2.457340 0.000000 5.335266 2.794481 4.670041 4.465533 3.774324 6.766548 4.951758 5.876030 5.412557 4.992466 4.340681 4.474577 5.818213 3.936644 2.447070 4.065722 3.991516 1.414991 2.831197 4.234350 4.162542 0.000000 7.010859 2.798897 6.125643 6.673039 3.688973 8.677569 5.557406 7.830914 7.012178 7.215631 4.919623 5.380494 6.077343 6.275078 2.446198 6.511764 6.071762 2.836937 1.408154 6.543712 6.105146 2.457749 0.000000 1.822132 4.515636 6.911852 4.208490 7.766838 7.550086 7.878102 6.513416 6.890545 5.116809 7.837588 7.444633 9.357361 2.806096 6.604737 2.436450 2.431071 5.280786 7.054351 1.405816 1.411493 4.271491 6.339553 0.000000 5.626996 1.825083 5.849099 5.734395 4.210631 8.117838 5.705063 7.199519 6.604670 6.368772 5.141892 5.407648 6.503608 5.128039 2.802788 5.270417 4.896642 2.433807 2.430033 5.181511 4.801081 1.404936 1.410961 4.943358 0.000000 8.638907 9.065845 3.378255 2.690446 6.837997 2.054368 4.883468 1.103232 2.146603 2.173533 5.789026 4.573756 6.632208 4.044847 6.874900 4.842555 4.951312 6.022191 8.146458 6.221055 6.302067 6.665116 8.631620 6.824717 7.957133 0.000000 8.145314 7.390447 2.129583 2.563637 4.843942 3.445463 2.641876 2.192060 1.102286 2.821182 4.117949 2.679636 5.140536 3.765062 4.842984 4.861333 4.257420 4.243962 5.989238 6.083546 5.608235 5.000452 6.546048 6.379208 6.101997 2.535725 0.000000 9.757104 8.946209 2.123369 3.910902 5.266877 2.733097 2.839034 2.185821 1.103283 3.521477 4.170588 2.789612 4.699701 5.240938 5.707950 6.138054 5.950446 5.350743 6.961168 7.471066 7.312535 6.372310 7.771517 7.963751 7.498300 2.495323 1.808494 0.000000 6.951998 8.056939 3.935245 2.131160 6.910836 2.672408 5.947986 2.172750 3.504585 1.106598 5.992171 5.242847 7.090266 2.813683 6.629183 2.912329 4.140468 5.451175 7.875319 4.276102 5.188617 5.796671 8.118528 5.225414 7.178262 2.476281 3.817366 4.341615 0.000000 6.793337 6.894303 2.613097 2.125661 5.176473 2.719651 4.689648 2.186845 2.845594 1.109302 4.313249 3.796963 5.511658 2.724665 4.914324 2.805159 4.033472 3.793193 6.204526 4.142112 5.052222 4.358930 6.565567 5.078206 5.761073 3.094635 3.202439 3.845044 1.807880 0.000000 8.825888 6.805276 2.410545 5.104527 2.123245 4.656012 3.331705 4.569828 3.903658 4.551275 1.107262 2.168624 2.190831 5.601929 2.719234 5.749534 6.434036 2.769487 4.054647 6.688013 7.280510 4.124436 5.074807 7.380215 5.083205 5.635674 4.333009 4.430785 5.428444 3.687306 0.000000 11.354673 8.621996 3.869899 7.154226 2.635681 6.241163 2.955315 6.178347 4.958571 6.776932 2.172802 2.758324 1.102431 7.924960 4.016584 8.437803 8.491313 4.883807 4.860237 9.426238 9.468883 6.251692 6.228699 9.888420 6.802513 7.017876 5.302075 4.840491 7.756911 6.234663 3.099737 0.000000 11.144321 8.445525 4.269301 7.459755 2.620889 6.421069 4.172320 6.568033 5.646440 6.894309 2.166543 3.478515 1.102436 8.054299 3.919988 8.267149 8.775441 4.728585 4.784068 9.161713 9.617961 6.074566 6.113424 9.783836 6.643189 7.556262 6.119316 5.749928 7.770139 6.118129 2.523167 1.793963 0.000000 11.234778 9.108276 3.255289 6.695802 3.373606 5.023108 3.507787 5.327992 4.439776 5.973551 2.183837 2.782392 1.104161 7.552771 4.610101 7.894814 8.388382 5.068493 5.751256 8.996091 9.426821 6.480648 7.023168 9.688637 7.314743 6.235215 5.117535 4.329040 6.809760 5.383032 2.539101 1.797052 1.794284 0.000000 9.397347 9.133503 2.417149 4.040272 5.636432 0.992796 4.600950 2.010138 2.576954 2.742680 4.283865 3.711535 4.811534 5.116846 6.020269 5.355324 6.333048 5.390282 7.433333 6.717780 7.515754 6.398894 8.192006 7.663858 7.726286 2.869460 3.609703 2.864887 3.135198 2.609044 3.832366 5.514567 5.529897 4.182632 0.000000 4.960207 6.383887 4.864310 2.788871 6.731582 4.680106 6.683080 4.119259 4.971245 2.590376 6.204407 5.869134 7.532239 2.196509 6.051638 1.093523 3.457995 4.678760 7.076175 2.166490 3.931572 4.540920 6.987778 3.420744 5.830663 4.654986 5.014935 6.014270 2.398810 2.339623 5.466527 8.291014 7.977638 7.531495 4.739268 0.000000 4.978533 5.522667 5.299972 2.572296 6.762452 6.193460 5.686070 4.784152 4.738586 4.036800 6.686645 5.707935 8.107044 2.170438 5.903145 3.441424 1.093744 4.821463 6.528107 3.923916 2.181228 4.402845 6.228484 3.430928 5.207962 4.810090 3.867274 5.619007 4.565467 4.477767 6.644991 8.343244 8.848668 8.380594 6.495079 4.355014 0.000000 6.674068 4.957338 2.623296 3.532517 2.809853 4.808170 3.524862 4.123837 3.626028 3.531067 2.641465 2.679366 4.158129 3.655618 2.199134 3.895525 4.308676 1.093725 3.458988 4.706334 5.050455 2.162918 3.930399 5.210866 3.416473 5.074247 3.563569 4.552159 4.464999 2.749366 2.262487 4.757181 4.596580 4.594656 4.328238 3.954862 4.617596 0.000000 9.029693 4.981683 5.871184 7.483306 2.557202 8.667052 4.841779 8.016831 6.937434 7.773781 4.024022 4.768009 4.729046 7.464304 2.168083 7.815194 7.467999 3.439664 1.093694 8.148713 7.813637 3.924701 2.182914 8.139794 3.431013 8.879395 6.644179 7.449015 8.778989 7.080572 4.510334 4.660337 4.644017 5.801363 8.048203 8.101082 7.470674 4.355347 0.000000 2.923558 5.516627 6.955402 4.666236 7.956801 7.165647 8.421001 6.501418 7.163046 4.964842 7.825775 7.691102 9.252745 3.441053 6.935588 2.180295 3.924097 5.564508 7.571271 1.093793 3.446475 4.798201 7.031535 2.174568 5.680450 6.967694 6.976000 8.251712 4.803769 4.675269 7.099890 9.987293 9.541385 9.457329 7.174137 2.492681 5.017707 5.280879 8.652379 0.000000 2.928658 4.487951 7.289681 4.562472 8.000625 8.255428 7.679542 6.964995 7.029394 5.870559 8.232883 7.592147 9.746552 3.441843 6.821668 3.931612 2.176353 5.699557 7.074165 3.445741 1.093415 4.677423 6.285582 2.180171 5.045100 7.096619 6.230012 7.995159 6.194302 6.053061 8.059598 10.052441 10.298665 10.167423 8.457970 5.024909 2.521964 5.810184 8.078179 4.346048 0.000000 4.377619 2.925606 4.873965 3.918905 4.677729 6.564092 5.502787 5.630783 5.432213 4.528214 5.006710 4.973807 6.522469 3.124216 3.440255 3.098627 3.208199 2.179774 3.924918 3.148393 3.257106 1.093740 3.447503 3.216784 2.175467 6.347321 5.012490 6.474141 5.192812 3.976042 4.645266 7.028784 6.831806 7.057851 6.307795 3.683774 3.832188 2.486681 5.018431 3.751979 3.905148 0.000000 7.464655 2.929492 7.181459 7.671803 4.557554 9.763035 6.447234 8.895087 8.042917 8.277775 5.879765 6.368263 6.930015 7.210813 3.440328 7.440203 6.878563 3.930509 2.176740 7.343036 6.773018 3.446039 1.093597 7.010076 2.180171 9.670516 7.530823 8.772213 9.171794 7.645706 6.087673 6.995053 6.894884 7.925014 9.278496 7.966167 7.001069 5.023897 2.525012 7.796498 6.812962 4.347117 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2144603 0.1318782 0.0878926</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= 287 287 288 288 288 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18915 NPrTT= 94972 LenC2= 15827 LenP2D= 48033.</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= 302 RedAO= T EigKep= 6.86D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 288 288 289 289 289 MxSgAt= 43 MxSgA2= 43.</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">-1990.94750772255</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1990.96105443332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013546710772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.22458482225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263530388927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1990.28438818564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.940196636609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.28307627226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.998688086618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.37836049396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095284221700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38026759375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001907099796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38046607409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198480340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38053135482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065280724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38053924534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007890519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38088859128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349345944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38089399744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005406162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38089296461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001032829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38089418858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001223966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38089423411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38089423559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38089423585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38089423583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1991.38089424</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.985137454795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.726819390197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.231156884099e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      295872 IEndB=      295872 NGot=   939524096 MDV=   939336371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336371 LenY=   939244726</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">Fock matrices will be formed incrementally for  20 cycles.</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">-9.17951735e-01 4.91253559e-01 8.66481823e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">17 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042954550 -0.018767748 0.008134803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037018057 -0.031012857 -0.005142607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001582082 -0.009490990 0.015114448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006503723 0.005092869 -0.004023167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666370 0.011063294 0.000628606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025054263 0.008203532 0.014454469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013419895 0.035866082 -0.059757506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001597805 -0.009045259 -0.006264986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001135721 -0.010162725 -0.010552644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004151758 -0.006971317 -0.012625905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004153614 0.009993836 -0.002841915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013975425 -0.026134743 0.060856742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004576212 0.011452604 0.004285455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000627045 -0.003255953 -0.013681568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006767515 0.011419805 -0.003952613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003874907 0.001474218 0.003074455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000660126 -0.000643469 0.001952087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006255574 -0.003586178 0.002292508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001054028 -0.001089528 -0.000191009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001514885 -0.000141835 0.007188144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005388756 -0.003265677 -0.006535999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000910001 -0.008005467 0.001124383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007639479 0.002752443 -0.001678170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021191561 0.008893350 -0.004376870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019055836 0.016057250 0.002562931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011096228 0.004832820 0.003858936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003676773 -0.001536908 -0.001288437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000357989 -0.003626763 -0.000131063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004265603 0.003003188 0.002589089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001515612 0.002620884 0.002619178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003743403 0.001977841 -0.005404022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055351 -0.003521487 -0.002442377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001798577 -0.002184860 0.002710981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005081685 -0.001540213 0.002117543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002318390 0.004059777 0.002530134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003192229 0.001667057 0.004057327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001801396 0.000850083 -0.002123085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951764 -0.000016293 0.000496375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000773641 0.002629853 0.000055234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001278945 -0.000241575 0.001340861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001396181 -0.000455401 -0.000683675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000822163 0.000761232 -0.000027830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002023672 0.000025226 -0.000319239</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060856742</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012105379</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40764188394</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40764748264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005598695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40764741492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000067722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40764751320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40764752003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40764752348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40764752361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40764752359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1991.40764752</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.983748800196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.618478157647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.177865863202e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      295872 IEndB=      295872 NGot=   939524096 MDV=   939336371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939336371 LenY=   939244726</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">Fock matrices will be formed incrementally for  20 cycles.</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="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                     <array dataType="xsd:string" dictRef="x:label" size="302">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="302">-100.703445 -100.698899 -18.836915 -18.813035 -18.809169 -18.788698 -18.784941 -10.052812 -9.996193 -9.985213 -9.984909 -9.978616 -9.977252 -9.975407 -9.970382 -9.964354 -9.932466 -9.930507 -9.930222 -9.925418 -9.925044 -9.924216 -9.923404 -9.919268 -9.913816 -9.182438 -9.177856 -7.008288 -7.003640 -6.994366 -6.994140 -6.989850 -6.989584 -1.035973 -0.990291 -0.985761 -0.963740 -0.949778 -0.815418 -0.809516 -0.768896 -0.765663 -0.744834 -0.728013 -0.703544 -0.696336 -0.685279 -0.661622 -0.652445 -0.617834 -0.589873 -0.575743 -0.565598 -0.554429 -0.543820 -0.524680 -0.505930 -0.502634 -0.488133 -0.475159 -0.454436 -0.450714 -0.446775 -0.439691 -0.435615 -0.434063 -0.424740 -0.414475 -0.413508 -0.407024 -0.400223 -0.394211 -0.389769 -0.380165 -0.370432 -0.369064 -0.360090 -0.358587 -0.354432 -0.351323 -0.343920 -0.343164 -0.338900 -0.330300 -0.319079 -0.317482 -0.304530 -0.302643 -0.297030 -0.286686 -0.269725 -0.269332 -0.267620 -0.264780 -0.252341 -0.250018 -0.249507 -0.242436 -0.207269 -0.202407 -0.079908 -0.060790 -0.052779 -0.045427 -0.039180 -0.016214 -0.011595 -0.001075 0.017814 0.049538 0.059351 0.069003 0.082292 0.085579 0.086776 0.088842 0.093513 0.099179 0.101609 0.114687 0.120150 0.127439 0.131263 0.135396 0.137516 0.141608 0.141981 0.146351 0.152033 0.154162 0.161010 0.164558 0.167257 0.172827 0.182282 0.187471 0.193719 0.196891 0.203151 0.211289 0.217526 0.224712 0.225770 0.234520 0.236447 0.249174 0.266916 0.272427 0.278603 0.282512 0.284114 0.291248 0.298516 0.303467 0.306289 0.308250 0.318805 0.324266 0.330634 0.337103 0.342047 0.347449 0.356121 0.356794 0.361022 0.363367 0.366557 0.370043 0.371931 0.378016 0.381421 0.388278 0.392372 0.397557 0.400426 0.401468 0.409867 0.415684 0.420434 0.421905 0.424665 0.448172 0.449932 0.456279 0.458987 0.466797 0.467410 0.478300 0.485877 0.495014 0.510884 0.518393 0.521935 0.537451 0.545535 0.556520 0.585724 0.595753 0.606504 0.611462 0.613172 0.622496 0.628428 0.636572 0.644077 0.666535 0.679979 0.688623 0.694488 0.699093 0.713139 0.720864 0.730163 0.740802 0.747217 0.774637 0.783735 0.794923 0.805095 0.810965 0.824974 0.840512 0.850027 0.858028 0.871366 0.876611 0.880449 0.907805 0.912426 0.922581 0.939823 0.944455 0.953735 0.961566 0.975462 0.982052 0.991644 1.009291 1.027998 1.038274 1.041861 1.058744 1.073041 1.083352 1.090102 1.098490 1.103038 1.112949 1.124026 1.135414 1.153512 1.163790 1.189651 1.197892 1.217101 1.260792 1.286031 1.311524 1.325166 1.343861 1.350375 1.371483 1.448630 1.485420 1.675466 1.690806 1.740277 1.801322 1.820993 5.875457 5.881454 5.905125 5.908252 5.914552 5.920248 8.799350 8.818073 22.253336 22.260272 22.393012 22.447517 22.492986 22.504567 22.540465 22.541928 22.552954 22.571292 22.602039 22.603671 22.616520 22.625973 22.668383 22.683414 22.751942 22.775701 41.479222 41.486186 41.528129 41.550840 41.561075 217.700249 217.720235</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="302">137.016902 137.016910 29.115810 29.116055 29.115751 29.116540 29.118487 15.955953 15.958515 15.956987 15.958571 15.956864 15.957708 15.957747 15.956582 15.956396 15.954867 15.955004 15.954893 15.954534 15.955132 15.954468 15.954356 15.954559 15.955563 21.398119 21.398176 20.479002 20.479149 20.497700 20.497584 20.497642 20.497609 2.474661 2.507710 2.529306 2.668276 2.700838 1.845002 1.844741 2.246718 2.200538 1.902990 1.817309 1.615432 1.615273 1.902187 2.103853 1.905194 1.582268 1.618809 1.532608 1.611523 1.784090 1.652130 1.633593 1.406656 1.431426 1.305949 1.470876 1.597285 1.459852 1.506772 1.471542 1.692969 1.648333 1.675539 1.841148 1.406985 1.418720 1.224470 1.238431 1.522206 1.448505 1.274345 1.316420 1.607886 1.285352 1.570958 1.772136 1.664633 1.677678 1.757649 1.656025 1.646535 1.758512 2.060125 2.060254 2.085030 2.295914 2.355127 2.119699 2.149696 2.385200 2.250760 1.233187 2.316809 1.182934 1.877736 1.880956 2.302537 1.385049 1.438728 1.702963 1.707340 2.648202 2.628075 2.141236 1.962109 1.946669 1.837062 1.472268 1.792886 1.701776 1.518725 1.879136 1.484286 1.583899 1.378388 1.428388 1.830903 1.724412 1.583406 1.386517 1.516381 1.474674 1.524514 1.444290 1.523707 1.300027 1.387201 1.380009 1.516028 1.481643 1.546145 1.716875 1.063852 1.617903 1.190178 1.556895 1.875001 1.393914 1.920433 1.713047 1.436826 1.501611 1.766014 1.436715 1.432505 1.562361 1.488598 1.448536 1.589852 1.617863 1.508305 1.417264 1.666582 1.548926 2.015765 1.723718 1.786080 1.947035 1.965691 1.827954 1.682462 1.761792 1.828108 1.594021 1.845239 1.952430 1.807694 1.947051 2.160631 2.051339 1.763196 2.058638 2.069101 2.041870 1.881673 2.087164 2.076765 1.867314 2.029860 2.211456 2.022274 2.104912 2.015297 2.054397 2.049619 2.579089 2.270882 2.012936 2.531912 2.052625 2.183161 2.120304 2.527916 2.665592 3.011560 2.472249 2.528516 2.326551 2.386572 2.676529 2.295733 2.683260 2.410707 3.041834 2.577871 3.000466 2.625471 2.641328 2.693256 2.605112 2.681986 2.801646 2.930537 2.627046 2.833625 2.717644 2.771259 2.824079 2.746660 2.889851 2.775958 2.846031 2.827545 2.887791 2.869031 2.836363 2.946267 2.924393 2.914802 2.981046 3.045385 2.879684 3.002784 2.940982 2.792867 3.017827 2.949153 2.940209 2.810901 2.703923 2.799610 2.929296 3.250223 2.757654 2.860357 3.090308 2.972476 2.703131 3.077296 2.885151 2.840233 2.780082 2.893470 2.863445 2.861822 2.850980 2.990064 3.169572 3.059167 3.070699 5.081830 4.784923 5.385425 5.407579 5.413427 16.519673 16.518472 16.519715 16.568189 16.551081 16.549550 34.854967 34.864015 57.407489 57.406023 57.405737 57.410746 57.405996 57.405458 57.397906 57.398841 57.407944 57.406633 57.390766 57.382357 57.381554 57.394639 57.395960 57.396086 57.382564 57.383878 105.849770 105.848431 105.839929 105.841272 105.840678 561.909407 561.929214</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.983748800196D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11229.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T02:46:43.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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">24  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">25  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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="302">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="302">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="302">0.74383 1.22402 0.97458 1.01041 1.08795 0.92843 1.78660 1.79829 1.80264 0.22865 0.22810 0.22730 0.71691 0.86185 0.92220 0.65834 0.89542 0.95715 0.74383 1.22402 0.97458 1.01039 1.08768 0.92842 1.79077 1.79422 1.80253 0.22827 0.22795 0.22787 0.77047 0.81485 0.91475 0.73537 0.79996 0.98059 1.13239 0.85930 0.94674 0.90281 1.16828 1.07013 1.17747 0.38091 0.27051 0.40533 1.13231 0.85938 0.94071 0.91486 1.04743 1.24130 1.14586 0.24392 0.41196 0.34891 1.13235 0.85930 0.94566 0.91968 0.97321 1.15156 1.29942 0.17942 0.35626 0.45078 1.13237 0.85945 0.94784 0.91602 1.15559 1.15746 1.11928 0.43004 0.36413 0.35231 1.13256 0.85910 0.98193 0.85050 1.10121 1.20363 1.06534 0.38537 0.40984 0.20147 1.17442 0.81399 0.74194 0.57391 0.84109 0.89681 0.81549 0.10927 0.08785 0.09830 1.17442 0.81412 0.75026 0.62403 0.91240 0.82170 0.85290 0.16286 0.08856 0.09344 1.17442 0.81410 0.74776 0.63121 0.83738 0.93299 0.81711 0.08048 0.17136 0.11535 1.17442 0.81401 0.74369 0.59019 0.72783 0.92241 0.90776 0.02357 0.09735 0.11109 1.17466 0.81386 0.80882 0.25534 0.76143 0.78623 0.88283 0.12814 0.08331 0.04144 1.17421 0.81427 0.72589 0.71186 0.91298 0.85980 0.94903 0.18741 0.13817 0.24083 1.17445 0.81405 0.77646 0.29078 0.78031 0.80558 0.94832 -0.02049 0.14903 -0.09835 1.17445 0.81404 0.77720 0.28893 0.84621 0.85999 0.82822 -0.11044 -0.02585 0.16629 1.17431 0.81417 0.74731 0.52513 0.90100 0.82468 0.91265 0.09757 0.22624 0.11028 1.17435 0.81411 0.75081 0.54869 0.88126 0.81090 0.93410 0.07573 0.20234 0.16947 1.17431 0.81411 0.74848 0.51871 0.93361 0.89360 0.81244 0.14632 0.01578 0.27115 1.17434 0.81412 0.75070 0.55445 0.89081 0.94269 0.79391 0.04867 0.17532 0.23104 1.17438 0.81406 0.75123 0.54408 0.87703 0.79773 0.93923 0.01968 0.18969 0.09951 1.17439 0.81410 0.75539 0.51872 0.89890 0.79404 0.91916 0.09622 0.18526 0.02621 1.17438 0.81400 0.75336 0.54148 0.88693 0.94983 0.77753 -0.09630 0.15826 0.20354 1.17439 0.81411 0.75494 0.51534 0.93875 0.89300 0.78165 0.15345 -0.06372 0.22299 1.17447 0.81402 0.74675 0.65499 0.77673 0.82312 0.94177 0.01276 0.19723 -0.01331 1.17447 0.81399 0.74595 0.66672 0.82778 0.86096 0.85162 -0.01142 -0.00918 0.23446 0.51443 0.23481 0.50599 0.22826 0.51062 0.23321 0.51244 0.24140 0.51175 0.28129 0.51270 0.25211 0.50574 0.23987 0.50711 0.24639 0.50764 0.27519 0.48368 0.16663 0.51524 0.22645 0.51037 0.23056 0.51487 0.23358 0.51050 0.23123 0.51113 0.23251 0.51066 0.22860 0.50990 0.22498 0.51145 0.23147</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.052654 -0.056526 -0.313880 -0.286640 -0.267642 -0.434500 -0.190948 -0.153084 -0.294692 -0.322153 -0.112315 0.263924 -0.714456 0.379852 0.380949 -0.333344 -0.361760 -0.328508 -0.376063 -0.206616 -0.182384 -0.163010 -0.184909 -0.128524 -0.155350 0.250759 0.265750 0.256177 0.246156 0.206956 0.235196 0.254389 0.246493 0.217176 0.349693 0.258311 0.259067 0.251549 0.258269 0.256357 0.260745 0.265116 0.257076</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.35387983e+00 6.00145519e-01 8.11182717e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4412 1.5254 2.0618</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2919</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-172.2367 -162.2965 -156.5293</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1603 -4.9353 7.7354</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.5492 1.3910 7.1582 4.1603 -4.9353 7.7354</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-114.2433 200.1900 -5.2769 -70.6264 107.2536 -41.1806 -44.2501 7.2633 12.5040 -17.5138</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7525.6757 -7670.4479 -732.2917 912.9150 103.7955 967.9551 263.5837 -26.4052 217.3487 -2343.4587 -1282.4762 -1330.3469 114.3317 -120.3973 265.6536</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">-1991.4076475</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.474E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.804E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.3561083,1.034171,5.3219374,3.09308,-3.669256,5.7510716</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C18H18Cl2O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3538798 0.6001455 0.8111827</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="3.47535088"
                        y3="-4.75658539"
                        z3="0.67551837">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002999 0.000006608 0.000005744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002295 0.000004518 0.000004095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015323 0.000014384 0.000002031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003775 -0.000003487 0.000013102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001933 0.000000453 0.000002392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000169 -0.000007089 -0.000002233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004442 0.000007747 -0.000009960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001943 0.000002196 -0.000000306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019784 -0.000016817 -0.000011395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002732 0.000002015 -0.000001153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011992 0.000016344 -0.000009805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012598 -0.000023867 0.000005575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003685 -0.000005403 -0.000002807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004935 0.000004067 -0.000002093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005107 -0.000001730 -0.000005384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000962 0.000001760 0.000005111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008832 -0.000003064 0.000003026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002674 0.000001599 0.000005529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009179 -0.000000436 -0.000004122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003327 0.000002676 0.000003649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001980 0.000000649 0.000003944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001347 -0.000000322 -0.000002228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007092 0.000005980 0.000001190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011704 -0.000004699 0.000006159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003805 -0.000003357 0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000896 -0.000002915 -0.000002355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001530 0.000000254 0.000001992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003243 -0.000001546 -0.000001325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001608 0.000000720 0.000002838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001150 -0.000003902 0.000000532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000343 0.000002380 0.000000752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000921 -0.000000961 -0.000004281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004561 0.000000196 -0.000006451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003264 0.000000679 -0.000007399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000797 0.000005173 -0.000006784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000250 -0.000001276 0.000001232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000371 -0.000002615 0.000003319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000199 -0.000000296 -0.000002277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003650 -0.000000121 -0.000003364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000001729 0.000003424 0.000004464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000002392 -0.000001763 0.000006024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000002039 0.000002144 0.000003570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000696 -0.000000299 -0.000001017</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.59644715"
                        y3="-0.37188096"
                        z3="-0.25162374"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.61539382"
                        y3="1.30687264"
                        z3="0.03439794"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.76580327"
                        y3="-2.01600735"
                        z3="-0.50029435"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.09118241"
                        y3="3.62373207"
                        z3="0.14866326"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.74504928"
                        y3="-0.37184398"
                        z3="0.98599464"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.93958706"
                        y3="2.62171273"
                        z3="-1.77176041"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.80877583"
                        y3="-0.79258744"
                        z3="-0.06529855"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.33343594"
                        y3="0.39033866"
                        z3="-0.90875619"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65332446"
                        y3="-1.57596937"
                        z3="0.58589893"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26993209"
                        y3="3.24188737"
                        z3="0.54658109"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.94204625"
                        y3="2.39171211"
                        z3="-0.54972386"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.03332533"
                        y3="4.55874461"
                        z3="0.73744574"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.56790244"
                        y3="-2.65916045"
                        z3="-0.14509507"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.08033765"
                        y3="2.61917562"
                        z3="0.07648556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.20451257"
                        y3="-2.98957006"
                        z3="1.18407195"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.29917584"
                        y3="-2.97140112"
                        z3="-1.22180924"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8695987"
                        y3="1.2517577"
                        z3="0.37924858"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.35995383"
                        y3="3.07500948"
                        z3="-0.3228224"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.03246153"
                        y3="-3.63120216"
                        z3="1.43105946"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.53099578"
                        y3="-3.60742905"
                        z3="-0.97506146"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.94680741"
                        y3="0.33967583"
                        z3="0.27961792"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.4322647"
                        y3="2.16770017"
                        z3="-0.4220042"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.88348342"
                        y3="-3.93071687"
                        z3="0.35292576"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.21039512"
                        y3="0.80790019"
                        z3="-0.11782074"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.39098336"
                        y3="-1.46763352"
                        z3="-0.71527319"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.63650076"
                        y3="0.07436599"
                        z3="-1.70215203"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.18537335"
                        y3="0.9376934"
                        z3="-1.34674922"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.06500477"
                        y3="-2.44485948"
                        z3="1.13372037"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.09987189"
                        y3="-0.92445526"
                        z3="1.29284393"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.24449324"
                        y3="2.65703556"
                        z3="1.48643741"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.04445128"
                        y3="5.12678401"
                        z3="-0.20730954"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.53352893"
                        y3="5.16346274"
                        z3="1.51196851"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.07327784"
                        y3="4.36442382"
                        z3="1.05353113"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.34145177"
                        y3="0.39975406"
                        z3="1.46284782"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.86315554"
                        y3="-2.7691466"
                        z3="2.02869935"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.00103606"
                        y3="-2.70246631"
                        z3="-2.23918976"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.11061074"
                        y3="0.87227097"
                        z3="0.68159473"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.49582354"
                        y3="4.13503998"
                        z3="-0.55528933"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.32143654"
                        y3="-3.8919885"
                        z3="2.45324689"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.20815765"
                        y3="-3.84131404"
                        z3="-1.80107943"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.79234711"
                        y3="-0.71892475"
                        z3="0.50715922"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.42243848"
                        y3="2.51258894"
                        z3="-0.73274684"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.09559999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18Cl2O5/c1-12(25-17-8-4-14(20)5-9-17)18(22)24-11-15(21)10-23-16-6-2-13(19)3-7-16/h2-9,12,15,21H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,21,22,23,16,17,18,19,10,9,11,24,25,8,14,15,12,1,2,6,7,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,22.1/rA:43ClClOOOOO1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s8;s4s8;s5;s3s7s11;s11;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s1s20s21;s2s22s23;s8;s9;s9;s10;s10;s11;s13;s13;s13;s6;s16;s17;s18;s19;s20;s21;s22;s23;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217837</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H18Cl2O5)]</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="3.47535"
                        y3="-4.75659"
                        z3="0.67552"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.59645"
                        y3="-0.37188"
                        z3="-0.25162"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.61539"
                        y3="1.30687"
                        z3="0.0344"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.7658"
                        y3="-2.01601"
                        z3="-0.50029"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.09118"
                        y3="3.62373"
                        z3="0.14866"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.74505"
                        y3="-0.37184"
                        z3="0.9860"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.93959"
                        y3="2.62171"
                        z3="-1.77176"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.80878"
                        y3="-0.79259"
                        z3="-0.0653"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.33344"
                        y3="0.39034"
                        z3="-0.90876"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65332"
                        y3="-1.57597"
                        z3="0.5859"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.26993"
                        y3="3.24189"
                        z3="0.54658"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.94205"
                        y3="2.39171"
                        z3="-0.54972"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.03333"
                        y3="4.55875"
                        z3="0.73745"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5679"
                        y3="-2.65916"
                        z3="-0.1451"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.08034"
                        y3="2.61918"
                        z3="0.07649"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.20451"
                        y3="-2.98957"
                        z3="1.18407"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.29918"
                        y3="-2.9714"
                        z3="-1.22181"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.8696"
                        y3="1.25176"
                        z3="0.37925"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.35995"
                        y3="3.07501"
                        z3="-0.32282"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.03246"
                        y3="-3.6312"
                        z3="1.43106"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.5310"
                        y3="-3.60743"
                        z3="-0.97506"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.94681"
                        y3="0.33968"
                        z3="0.27962"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.43227"
                        y3="2.1677"
                        z3="-0.4220"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.88348"
                        y3="-3.93072"
                        z3="0.35293"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.2104"
                        y3="0.8079"
                        z3="-0.11782"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.39098"
                        y3="-1.46763"
                        z3="-0.71527"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.6365"
                        y3="0.07437"
                        z3="-1.70215"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.18537"
                        y3="0.93769"
                        z3="-1.34675"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.06501"
                        y3="-2.44486"
                        z3="1.13372"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.09987"
                        y3="-0.92446"
                        z3="1.29284"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.24449"
                        y3="2.65704"
                        z3="1.48644"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.04445"
                        y3="5.12678"
                        z3="-0.20731"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.53353"
                        y3="5.16346"
                        z3="1.51197"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.07328"
                        y3="4.36442"
                        z3="1.05353"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.34145"
                        y3="0.39975"
                        z3="1.46285"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.86316"
                        y3="-2.76915"
                        z3="2.0287"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.00104"
                        y3="-2.70247"
                        z3="-2.23919"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.11061"
                        y3="0.87227"
                        z3="0.6816"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.49582"
                        y3="4.13504"
                        z3="-0.55529"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.32144"
                        y3="-3.89199"
                        z3="2.45325"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.20816"
                        y3="-3.84131"
                        z3="-1.80108"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.79235"
                        y3="-0.71893"
                        z3="0.50716"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.42244"
                        y3="2.51259"
                        z3="-0.73275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C18H18Cl2O5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">367.09559999999976</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/C18H18Cl2O5/c1-12(25-17-8-4-14(20)5-9-17)18(22)24-11-15(21)10-23-16-6-2-13(19)3-7-16/h2-9,12,15,21H,10-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,21,22,23,16,17,18,19,10,9,11,24,25,8,14,15,12,1,2,6,7,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,22.1/rA:43ClClOOOOO1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s8;s4s8;s5;s3s7s11;s11;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s1s20s21;s2s22s23;s8;s9;s9;s10;s10;s11;s13;s13;s13;s6;s16;s17;s18;s19;s20;s21;s22;s23;/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-29264.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=000217837-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000217837</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000216 0.000052 0.090621 0.024795</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.270864e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2465.4559377952</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">302</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="3.475351"
                                 y3="-4.756585"
                                 z3="0.675518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.596447"
                                 y3="-0.371881"
                                 z3="-0.251624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.615394"
                                 y3="1.306873"
                                 z3="0.034398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.765803"
                                 y3="-2.016007"
                                 z3="-0.500294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.091182"
                                 y3="3.623732"
                                 z3="0.148663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.745049"
                                 y3="-0.371844"
                                 z3="0.985995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.939587"
                                 y3="2.621713"
                                 z3="-1.77176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.808776"
                                 y3="-0.792587"
                                 z3="-0.065299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.333436"
                                 y3="0.390339"
                                 z3="-0.908756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.653324"
                                 y3="-1.575969"
                                 z3="0.585899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.269932"
                                 y3="3.241887"
                                 z3="0.546581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.942046"
                                 y3="2.391712"
                                 z3="-0.549724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.033325"
                                 y3="4.558745"
                                 z3="0.737446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.567902"
                                 y3="-2.65916"
                                 z3="-0.145095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.080338"
                                 y3="2.619176"
                                 z3="0.076486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.204513"
                                 y3="-2.98957"
                                 z3="1.184072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.299176"
                                 y3="-2.971401"
                                 z3="-1.221809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.869599"
                                 y3="1.251758"
                                 z3="0.379249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.359954"
                                 y3="3.075009"
                                 z3="-0.322822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.032462"
                                 y3="-3.631202"
                                 z3="1.431059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.530996"
                                 y3="-3.607429"
                                 z3="-0.975061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.946807"
                                 y3="0.339676"
                                 z3="0.279618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.432265"
                                 y3="2.1677"
                                 z3="-0.422004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.883483"
                                 y3="-3.930717"
                                 z3="0.352926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.210395"
                                 y3="0.8079"
                                 z3="-0.117821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.390983"
                                 y3="-1.467634"
                                 z3="-0.715273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.636501"
                                 y3="0.074366"
                                 z3="-1.702152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.185373"
                                 y3="0.937693"
                                 z3="-1.346749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.065005"
                                 y3="-2.444859"
                                 z3="1.13372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.099872"
                                 y3="-0.924455"
                                 z3="1.292844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.244493"
                                 y3="2.657036"
                                 z3="1.486437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.044451"
                                 y3="5.126784"
                                 z3="-0.20731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.533529"
                                 y3="5.163463"
                                 z3="1.511969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.073278"
                                 y3="4.364424"
                                 z3="1.053531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.341452"
                                 y3="0.399754"
                                 z3="1.462848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.863156"
                                 y3="-2.769147"
                                 z3="2.028699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.001036"
                                 y3="-2.702466"
                                 z3="-2.23919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.110611"
                                 y3="0.872271"
                                 z3="0.681595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.495824"
                                 y3="4.13504"
                                 z3="-0.555289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.321437"
                                 y3="-3.891989"
                                 z3="2.453247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.208158"
                                 y3="-3.841314"
                                 z3="-1.801079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.792347"
                                 y3="-0.718925"
                                 z3="0.507159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.422438"
                                 y3="2.512589"
                                 z3="-0.732747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Cl2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.09559999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Cl2O5/c1-12(25-17-8-4-14(20)5-9-17)18(22)24-11-15(21)10-23-16-6-2-13(19)3-7-16/h2-9,12,15,21H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,21,22,23,16,17,18,19,10,9,11,24,25,8,14,15,12,1,2,6,7,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,22.1/rA:43ClClOOOOO1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s8;s4s8;s5;s3s7s11;s11;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s1s20s21;s2s22s23;s8;s9;s9;s10;s10;s11;s13;s13;s13;s6;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 4.619749 0.000000 8.618221 7.410174 0.000000 6.030174 6.575957 3.471200 0.000000 9.053170 6.035111 3.564610 5.972955 0.000000 9.321874 9.423123 2.873858 3.713251 6.328893 0.000000 9.473648 7.347936 2.334036 4.811993 2.969190 4.943401 0.000000 8.325899 8.417808 2.416988 2.420685 5.895704 1.469303 4.250097 0.000000 8.681033 7.993488 1.498385 2.900830 4.827108 2.482671 2.768866 1.528621 0.000000 6.905433 7.396651 2.935365 1.470082 5.895793 2.446489 4.867084 1.540395 2.561818 0.000000 9.301069 6.936199 2.411821 5.383984 1.468596 5.032750 2.491537 4.805945 3.808856 5.012689 0.000000 9.052489 7.104801 1.404091 4.411518 2.477828 4.225222 1.243494 3.722782 2.463811 4.187845 1.541564 0.000000 10.822417 8.321250 3.377536 6.695591 2.394670 5.632578 3.171276 5.695031 4.666463 6.167826 1.534051 2.522136 0.000000 4.628228 5.649203 4.466974 1.405268 6.324193 4.894868 5.693433 3.740819 4.186980 2.461024 5.982777 5.250077 7.417850 0.000000 7.777967 4.627861 3.922033 5.469745 1.411656 6.611244 3.540617 5.963528 5.041807 5.639058 2.476394 3.094945 3.727424 5.534133 0.000000 4.113681 5.653560 5.059004 2.494502 6.700393 5.244825 6.575251 4.402087 5.059039 2.890113 6.353941 5.914665 7.779530 1.417006 5.859660 0.000000 4.107897 5.115203 5.326951 2.386944 6.739231 6.089031 6.049581 4.791661 4.959352 3.732599 6.647876 5.851304 8.122951 1.417262 5.792265 2.458108 0.000000 6.555754 4.113830 3.502447 4.289199 2.507063 5.876095 3.794093 5.124857 4.479565 4.522138 2.926808 3.172985 4.414911 4.199598 1.416301 4.448631 4.552345 0.000000 7.973372 4.109504 5.292258 6.555289 2.381328 8.004678 4.559710 7.285454 6.321824 6.898574 3.736279 4.361833 4.756736 6.440856 1.415856 6.754727 6.450896 2.457296 0.000000 2.793749 5.114351 6.296197 3.764209 7.427289 6.648393 7.628242 5.808133 6.380328 4.303870 7.302237 7.003334 8.772422 2.447507 6.395654 1.415204 2.830328 4.997612 7.057733 0.000000 2.797407 4.515432 6.508604 3.691465 7.458251 7.328267 7.175088 6.104438 6.296765 4.906318 7.554715 6.944971 9.073228 2.448148 6.330834 2.838238 1.408118 5.087563 6.765173 2.457339 0.000000 5.335266 2.794481 4.670041 4.465532 3.774323 6.766548 4.951758 5.876030 5.412556 4.992465 4.340681 4.474577 5.818213 3.936643 2.447070 4.065722 3.991516 1.414990 2.831196 4.234349 4.162542 0.000000 7.010858 2.798896 6.125643 6.673039 3.688974 8.677569 5.557406 7.830914 7.012179 7.215630 4.919623 5.380494 6.077343 6.275077 2.446198 6.511764 6.071762 2.836937 1.408154 6.543712 6.105146 2.457749 0.000000 1.822133 4.515636 6.911852 4.208490 7.766838 7.550085 7.878102 6.513416 6.890545 5.116809 7.837587 7.444633 9.357361 2.806095 6.604738 2.436450 2.431071 5.280786 7.054350 1.405815 1.411493 4.271492 6.339553 0.000000 5.626996 1.825083 5.849099 5.734395 4.210631 8.117838 5.705063 7.199519 6.604670 6.368772 5.141892 5.407647 6.503608 5.128038 2.802788 5.270417 4.896642 2.433807 2.430033 5.181510 4.801080 1.404936 1.410961 4.943358 0.000000 8.638907 9.065845 3.378256 2.690446 6.837997 2.054369 4.883469 1.103231 2.146603 2.173533 5.789026 4.573757 6.632208 4.044847 6.874900 4.842554 4.951311 6.022192 8.146458 6.221055 6.302067 6.665115 8.631620 6.824716 7.957132 0.000000 8.145314 7.390447 2.129583 2.563637 4.843942 3.445463 2.641876 2.192059 1.102286 2.821182 4.117949 2.679636 5.140536 3.765062 4.842985 4.861333 4.257420 4.243963 5.989238 6.083546 5.608236 5.000451 6.546048 6.379208 6.101997 2.535725 0.000000 9.757103 8.946208 2.123369 3.910901 5.266876 2.733097 2.839034 2.185820 1.103282 3.521477 4.170588 2.789612 4.699702 5.240937 5.707950 6.138053 5.950446 5.350743 6.961167 7.471066 7.312534 6.372309 7.771517 7.963751 7.498299 2.495323 1.808494 0.000000 6.951998 8.056939 3.935245 2.131160 6.910836 2.672407 5.947986 2.172750 3.504584 1.106598 5.992170 5.242847 7.090266 2.813684 6.629183 2.912329 4.140468 5.451175 7.875318 4.276103 5.188617 5.796670 8.118528 5.225414 7.178262 2.476280 3.817366 4.341614 0.000000 6.793337 6.894303 2.613097 2.125660 5.176473 2.719650 4.689648 2.186846 2.845594 1.109302 4.313249 3.796963 5.511658 2.724665 4.914324 2.805159 4.033472 3.793193 6.204526 4.142113 5.052222 4.358929 6.565567 5.078206 5.761073 3.094635 3.202439 3.845044 1.807880 0.000000 8.825888 6.805275 2.410545 5.104527 2.123245 4.656012 3.331704 4.569828 3.903658 4.551275 1.107261 2.168624 2.190831 5.601929 2.719234 5.749534 6.434036 2.769487 4.054646 6.688014 7.280511 4.124435 5.074807 7.380215 5.083205 5.635675 4.333009 4.430785 5.428444 3.687307 0.000000 11.354672 8.621996 3.869899 7.154226 2.635680 6.241163 2.955314 6.178346 4.958570 6.776932 2.172802 2.758324 1.102432 7.924960 4.016584 8.437803 8.491313 4.883806 4.860237 9.426238 9.468883 6.251691 6.228699 9.888420 6.802512 7.017876 5.302075 4.840491 7.756911 6.234663 3.099737 0.000000 11.144321 8.445525 4.269301 7.459755 2.620889 6.421069 4.172320 6.568033 5.646440 6.894309 2.166544 3.478515 1.102436 8.054299 3.919988 8.267149 8.775441 4.728585 4.784068 9.161713 9.617961 6.074566 6.113424 9.783837 6.643189 7.556262 6.119316 5.749928 7.770139 6.118129 2.523167 1.793964 0.000000 11.234778 9.108276 3.255289 6.695802 3.373606 5.023108 3.507787 5.327992 4.439775 5.973551 2.183837 2.782392 1.104162 7.552771 4.610101 7.894814 8.388382 5.068493 5.751256 8.996092 9.426822 6.480647 7.023168 9.688637 7.314744 6.235216 5.117535 4.329040 6.809760 5.383032 2.539101 1.797053 1.794284 0.000000 9.397347 9.133503 2.417149 4.040272 5.636432 0.992795 4.600951 2.010138 2.576954 2.742681 4.283865 3.711535 4.811535 5.116846 6.020269 5.355324 6.333048 5.390283 7.433334 6.717780 7.515754 6.398894 8.192007 7.663858 7.726286 2.869460 3.609704 2.864886 3.135198 2.609044 3.832367 5.514567 5.529898 4.182632 0.000000 4.960207 6.383888 4.864310 2.788870 6.731582 4.680105 6.683080 4.119259 4.971245 2.590376 6.204407 5.869134 7.532239 2.196509 6.051639 1.093523 3.457994 4.678761 7.076175 2.166490 3.931572 4.540920 6.987778 3.420743 5.830663 4.654985 5.014934 6.014270 2.398810 2.339623 5.466528 8.291014 7.977638 7.531496 4.739268 0.000000 4.978533 5.522667 5.299972 2.572296 6.762451 6.193459 5.686070 4.784152 4.738586 4.036800 6.686644 5.707934 8.107045 2.170438 5.903145 3.441424 1.093745 4.821464 6.528107 3.923916 2.181228 4.402845 6.228484 3.430929 5.207961 4.810090 3.867274 5.619006 4.565467 4.477767 6.644991 8.343243 8.848668 8.380594 6.495079 4.355014 0.000000 6.674068 4.957339 2.623296 3.532516 2.809853 4.808170 3.524862 4.123836 3.626028 3.531066 2.641464 2.679366 4.158129 3.655617 2.199135 3.895525 4.308676 1.093725 3.458988 4.706334 5.050455 2.162917 3.930399 5.210866 3.416473 5.074247 3.563569 4.552158 4.464999 2.749365 2.262486 4.757181 4.596580 4.594656 4.328238 3.954863 4.617596 0.000000 9.029693 4.981683 5.871185 7.483306 2.557203 8.667053 4.841780 8.016831 6.937434 7.773780 4.024023 4.768009 4.729046 7.464304 2.168083 7.815194 7.467999 3.439663 1.093694 8.148713 7.813637 3.924701 2.182914 8.139794 3.431013 8.879395 6.644180 7.449015 8.778989 7.080573 4.510334 4.660337 4.644017 5.801363 8.048204 8.101083 7.470675 4.355347 0.000000 2.923558 5.516627 6.955403 4.666237 7.956802 7.165647 8.421002 6.501419 7.163047 4.964843 7.825775 7.691102 9.252746 3.441054 6.935589 2.180296 3.924097 5.564509 7.571271 1.093794 3.446474 4.798202 7.031536 2.174568 5.680450 6.967694 6.976001 8.251712 4.803770 4.675270 7.099891 9.987294 9.541386 9.457329 7.174138 2.492682 5.017708 5.280879 8.652379 0.000000 2.928657 4.487951 7.289682 4.562472 8.000625 8.255428 7.679542 6.964996 7.029395 5.870559 8.232882 7.592147 9.746552 3.441843 6.821668 3.931612 2.176354 5.699557 7.074165 3.445740 1.093415 4.677423 6.285582 2.180171 5.045099 7.096618 6.230013 7.995159 6.194302 6.053061 8.059598 10.052441 10.298666 10.167423 8.457971 5.024909 2.521964 5.810184 8.078178 4.346048 0.000000 4.377619 2.925606 4.873966 3.918905 4.677729 6.564091 5.502787 5.630783 5.432213 4.528213 5.006709 4.973807 6.522469 3.124215 3.440255 3.098627 3.208199 2.179774 3.924918 3.148392 3.257105 1.093741 3.447503 3.216784 2.175467 6.347320 5.012490 6.474140 5.192812 3.976042 4.645266 7.028784 6.831807 7.057851 6.307795 3.683774 3.832188 2.486681 5.018431 3.751979 3.905147 0.000000 7.464655 2.929492 7.181458 7.671802 4.557554 9.763035 6.447233 8.895086 8.042916 8.277774 5.879765 6.368262 6.930014 7.210812 3.440327 7.440203 6.878562 3.930508 2.176740 7.343035 6.773018 3.446039 1.093596 7.010076 2.180171 9.670516 7.530823 8.772212 9.171793 7.645706 6.087672 6.995052 6.894884 7.925014 9.278495 7.966167 7.001069 5.023897 2.525011 7.796498 6.812962 4.347117 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H18Cl2O5</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="-5.551281"
                                 y3="-0.72241"
                                 z3="-0.414912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.077029"
                                 y3="3.128058"
                                 z3="0.212827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.053234"
                                 y3="-1.02745"
                                 z3="-0.036766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.061371"
                                 y3="-2.631026"
                                 z3="0.688859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.901014"
                                 y3="2.520165"
                                 z3="-0.349337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.24452"
                                 y3="-3.780389"
                                 z3="-0.839134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.613831"
                                 y3="0.463059"
                                 z3="1.669646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.333457"
                                 y3="-3.32067"
                                 z3="0.217972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.902621"
                                 y3="-2.12144"
                                 z3="0.975983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.952207"
                                 y3="-3.043952"
                                 z3="-0.405237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.535663"
                                 y3="1.241886"
                                 z3="-0.695745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.407318"
                                 y3="0.235314"
                                 z3="0.464755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.012628"
                                 y3="1.566249"
                                 z3="-0.953964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.236535"
                                 y3="-2.211126"
                                 z3="0.351367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.494869"
                                 y3="2.566309"
                                 z3="-0.233588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.769158"
                                 y3="-2.245365"
                                 z3="-0.961282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.020273"
                                 y3="-1.72694"
                                 z3="1.428377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.628213"
                                 y3="1.466383"
                                 z3="-0.44567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.969892"
                                 y3="3.835245"
                                 z3="0.111155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.089027"
                                 y3="-1.789651"
                                 z3="-1.191658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.332523"
                                 y3="-1.271181"
                                 z3="1.197989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.769357"
                                 y3="1.64133"
                                 z3="-0.310061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.420866"
                                 y3="4.009822"
                                 z3="0.246113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.852473"
                                 y3="-1.308498"
                                 z3="-0.113717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.274415"
                                 y3="2.90684"
                                 z3="0.032353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.257402"
                                 y3="-4.168023"
                                 z3="0.920346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.222769"
                                 y3="-1.780509"
                                 z3="1.773857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.897538"
                                 y3="-2.348413"
                                 z3="1.395331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.579071"
                                 y3="-3.966494"
                                 z3="-0.889226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.028768"
                                 y3="-2.236878"
                                 z3="-1.162417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.059796"
                                 y3="0.809761"
                                 z3="-1.597324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.46661"
                                 y3="1.997718"
                                 z3="-0.04672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.089291"
                                 y3="2.298417"
                                 z3="-1.774585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.568403"
                                 y3="0.655043"
                                 z3="-1.236787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.518502"
                                 y3="-2.988337"
                                 z3="-1.371328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.186955"
                                 y3="-2.626064"
                                 z3="-1.805024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.587246"
                                 y3="-1.704483"
                                 z3="2.4325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.008298"
                                 y3="0.473977"
                                 z3="-0.704323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.660382"
                                 y3="4.66766"
                                 z3="0.273869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.510008"
                                 y3="-1.81356"
                                 z3="-2.200909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.937794"
                                 y3="-0.887129"
                                 z3="2.023645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.445979"
                                 y3="0.79656"
                                 z3="-0.467585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.832771"
                                 y3="4.986511"
                                 z3="0.515122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H18Cl2O5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">367.09559999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H18Cl2O5/c1-12(25-17-8-4-14(20)5-9-17)18(22)24-11-15(21)10-23-16-6-2-13(19)3-7-16/h2-9,12,15,21H,10-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,20,21,22,23,16,17,18,19,10,9,11,24,25,8,14,15,12,1,2,6,7,4,3,5/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.3,17.3,18.3,22.1/rA:43ClClOOOOO1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s3s8;s4s8;s5;s3s7s11;s11;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s1s20s21;s2s22s23;s8;s9;s9;s10;s10;s11;s13;s13;s13;s6;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2144603 0.1318782 0.0878926</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= 18915 NPrTT= 94972 LenC2= 15827 LenP2D= 48033.</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= 302 RedAO= T EigKep= 6.86D-04 NBF= 302</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302</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= 288 288 289 289 289 MxSgAt= 43 MxSgA2= 43.</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">-1990.99292310265</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1990.93872564930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054197453345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.21384373787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275118088573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.16239626136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051447476510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.38917647016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226780208798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40576410099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016587630824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40729532925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001531228265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40744615731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150828059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40746441776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018260451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40761770699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153289227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40762032897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002621980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40761982658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000502385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40762387928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004052694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40762436578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000486508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40762438505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40762438579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40762438580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1991.40762438579</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">-1991.40762439</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.983748664394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.618477912164e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.177865685589e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      296368 IEndB=      296368 NGot=   402653184 MDV=   402464963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402464963 LenY=   402373318</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">Fock matrices will be formed incrementally for  20 cycles.</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652448 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 5.22D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.60D+02 2.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 9.82D-01 1.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.17D-03 3.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.59D-07 3.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.89D-11 3.90D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 4.51D-15 6.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 639 with 132 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 223.98 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">305.062 -30.718 205.449 -2.889 12.862 161.429</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">528.902 -61.292 347.393 1.526 48.439 331.236</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">PT8626.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T03:25:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.70344 -100.69893 -18.83689 -18.81301 -18.80918 -18.78870 -18.78493 -10.05280 -9.99619 -9.98520 -9.98491 -9.97862 -9.97725 -9.97541 -9.97037 -9.96436 -9.93247 -9.93051 -9.93022 -9.92543 -9.92505 -9.92422 -9.92341 -9.91927 -9.91382 -9.18244 -9.17788 -7.00829 -7.00367 -6.99437 -6.99414 -6.98988 -6.98962 -1.03597 -0.99028 -0.98577 -0.96374 -0.94977 -0.81542 -0.80952 -0.76890 -0.76567 -0.74484 -0.72802 -0.70354 -0.69634 -0.68528 -0.66163 -0.65244 -0.61783 -0.58987 -0.57574 -0.56560 -0.55443 -0.54382 -0.52468 -0.50593 -0.50263 -0.48813 -0.47516 -0.45443 -0.45071 -0.44677 -0.43969 -0.43562 -0.43406 -0.42474 -0.41448 -0.41351 -0.40702 -0.40022 -0.39421 -0.38977 -0.38016 -0.37044 -0.36907 -0.36009 -0.35859 -0.35443 -0.35132 -0.34392 -0.34317 -0.33890 -0.33030 -0.31907 -0.31749 -0.30452 -0.30264 -0.29703 -0.28667 -0.26972 -0.26933 -0.26763 -0.26479 -0.25234 -0.25002 -0.24950 -0.24244 -0.20726 -0.20241</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.07990 -0.06079 -0.05279 -0.04543 -0.03918 -0.01621 -0.01161 -0.00107 0.01785 0.04953 0.05936 0.06900 0.08229 0.08557 0.08679 0.08883 0.09351 0.09918 0.10161 0.11470 0.12016 0.12744 0.13127 0.13539 0.13752 0.14160 0.14199 0.14636 0.15203 0.15415 0.16101 0.16456 0.16725 0.17284 0.18231 0.18750 0.19372 0.19690 0.20315 0.21130 0.21754 0.22469 0.22576 0.23453 0.23648 0.24921 0.26693 0.27242 0.27865 0.28253 0.28411 0.29125 0.29854 0.30348 0.30630 0.30826 0.31881 0.32427 0.33064 0.33711 0.34204 0.34745 0.35616 0.35678 0.36105 0.36336 0.36657 0.37009 0.37196 0.37802 0.38143 0.38826 0.39234 0.39755 0.40044 0.40146 0.40986 0.41570 0.42041 0.42191 0.42466 0.44815 0.44995 0.45629 0.45900 0.46680 0.46738 0.47833 0.48593 0.49500 0.51088 0.51840 0.52193 0.53747 0.54556 0.55649 0.58575 0.59577 0.60649 0.61149 0.61319 0.62249 0.62844 0.63656 0.64408 0.66653 0.67997 0.68863 0.69449 0.69907 0.71317 0.72085 0.73016 0.74080 0.74719 0.77464 0.78375 0.79493 0.80508 0.81096 0.82500 0.84054 0.85002 0.85803 0.87136 0.87660 0.88044 0.90780 0.91242 0.92258 0.93982 0.94443 0.95374 0.96157 0.97545 0.98205 0.99163 1.00931 1.02800 1.03830 1.04186 1.05874 1.07305 1.08335 1.09011 1.09851 1.10308 1.11297 1.12401 1.13542 1.15352 1.16380 1.18965 1.19790 1.21707 1.26081 1.28606 1.31155 1.32518 1.34386 1.35035 1.37145 1.44863 1.48540 1.67546 1.69081 1.74031 1.80135 1.82098 5.87548 5.88143 5.90515 5.90826 5.91453 5.92025 8.79934 8.81804 22.25333 22.26027 22.39302 22.44751 22.49299 22.50456 22.54046 22.54193 22.55295 22.57129 22.60204 22.60367 22.61652 22.62597 22.66838 22.68341 22.75194 22.77570 41.47923 41.48620 41.52814 41.55087 41.56107 217.70024 217.72021</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.052767 -0.056576 -0.314014 -0.286763 -0.267557 -0.434464 -0.190995 -0.153394 -0.294381 -0.322020 -0.112415 0.264097 -0.714494 0.380006 0.380813 -0.333550 -0.361705 -0.328290 -0.376129 -0.206707 -0.182464 -0.163017 -0.184946 -0.128197 -0.155341 0.250810 0.265673 0.256161 0.246154 0.206940 0.235196 0.254390 0.246502 0.217178 0.349695 0.258346 0.259074 0.251506 0.258293 0.256383 0.260747 0.265128 0.257091</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl O O O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.052767 -0.056576 -0.314014 -0.286763 -0.267557 -0.084768 -0.190995 0.097415 0.227454 0.131074 0.122781 0.264097 0.003576 0.380006 0.380813 -0.075204 -0.102631 -0.076784 -0.117836 0.049676 0.078283 0.102111 0.072145 -0.128197 -0.155341</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.33472270e+00 -6.29774547e-01 -8.20607961e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.05061584e+02 -3.07183379e+01 2.05448500e+02 -2.88890596e+00 1.28623595e+01 1.61428668e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6294 -2.5222 0.0015 0.0021 0.0024 3.8931 11.5912 18.3163 21.7673</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">11.4013 18.2653 21.6944 34.1984 36.9092 46.6454 53.6462 83.5739 93.9119 99.0355 114.3467 129.4350 145.0601 173.9787 201.2546 215.0386 218.9144 236.7543 242.5389 254.6597 276.1957 300.6087 316.3397 320.8187 326.0183 335.2301 382.3701 405.3082 413.4077 415.3688 435.5995 443.9028 484.8019 487.9992 498.0547 502.4660 586.9462 621.4508 622.9310 636.2728 639.2825 685.6234 693.9088 697.2674 707.3263 773.7955 792.8234 799.1202 805.5460 823.6781 824.5395 826.3457 847.2289 884.4059 921.2396 927.8854 931.2136 937.0784 952.9481 954.0054 981.2015 990.8565 992.3518 1002.0253 1030.1998 1065.8748 1072.3684 1074.6345 1080.1653 1090.2494 1108.4662 1110.8631 1135.1281 1141.3769 1173.4849 1177.3574 1185.3935 1208.8578 1219.3309 1230.8623 1245.4522 1289.1876 1291.5402 1313.6031 1323.6482 1334.3064 1351.4560 1364.8730 1371.7663 1375.6926 1385.3109 1390.9908 1402.7170 1404.4787 1448.3762 1460.6559 1466.6896 1472.5525 1473.9641 1481.1301 1583.7294 1585.6732 1603.3630 1603.7652 1667.0999 2971.6805 3003.2662 3006.7394 3034.8583 3041.6306 3071.5998 3105.3602 3111.4494 3118.3401 3155.6123 3156.0181 3159.9487 3161.1678 3174.5636 3175.7480 3180.1774 3181.2686 3541.0329</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">9.5090 12.2195 9.2286 5.5271 6.3370 4.8071 4.9637 7.2453 6.8269 4.9020 6.6791 5.2144 7.9307 3.9263 3.3220 3.0341 1.5690 3.2566 6.2898 3.7151 6.7789 5.6590 6.8261 4.7959 6.0007 6.6118 3.5496 1.1467 3.0167 2.9950 4.3534 4.9303 4.4167 4.2355 2.8657 3.0460 3.5401 6.7602 7.0214 6.6955 8.0267 3.4111 3.5897 3.6669 6.9381 4.5758 6.1603 1.3078 1.3209 1.5822 1.5586 3.0960 4.2433 3.2482 2.7614 1.3437 1.3821 2.6128 1.3456 1.3464 6.3028 3.9832 3.9520 1.9276 2.3185 2.8086 2.6251 2.5878 2.2624 2.3342 1.3109 1.3247 2.0012 2.1464 1.1836 1.2177 1.1261 3.5529 3.4986 1.3542 1.3038 1.2638 1.2780 1.3584 1.2976 1.2922 1.4071 2.7259 6.3021 1.5182 1.6716 1.2235 3.7833 3.5914 1.0813 1.0464 1.5313 2.2927 1.0598 1.4541 7.4367 7.2108 6.8051 6.7064 10.2592 1.0570 1.0399 1.0796 1.0586 1.1024 1.0887 1.0998 1.1082 1.1016 1.0880 1.0883 1.0885 1.0887 1.0967 1.0963 1.0978 1.0978 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0007 0.0024 0.0026 0.0038 0.0051 0.0062 0.0084 0.0298 0.0355 0.0283 0.0515 0.0515 0.0983 0.0700 0.0793 0.0827 0.0443 0.1076 0.2180 0.1420 0.3047 0.3013 0.4025 0.2908 0.3758 0.4378 0.3058 0.1110 0.3038 0.3044 0.4867 0.5724 0.6116 0.5943 0.4188 0.4531 0.7186 1.5382 1.6053 1.5971 1.9327 0.9447 1.0184 1.0504 2.0452 1.6143 2.2814 0.4920 0.5050 0.6325 0.6243 1.2456 1.7945 1.4969 1.3808 0.6816 0.7061 1.3518 0.7200 0.7220 3.5752 2.3041 2.2930 1.1403 1.4497 1.8800 1.7786 1.7608 1.5552 1.6347 0.9490 0.9631 1.5193 1.6475 0.9603 0.9945 0.9323 3.0590 3.0647 1.2088 1.1915 1.2375 1.2560 1.3811 1.3395 1.3555 1.5142 2.9918 6.9871 1.6928 1.8900 1.3947 4.3860 4.1740 1.3365 1.3154 1.9408 2.9291 1.3566 1.8794 10.9898 10.6822 10.3074 10.1629 16.7992 5.4994 5.5264 5.7505 5.7445 6.0093 6.0516 6.2486 6.3213 6.3111 6.3834 6.3867 6.4041 6.4098 6.5116 6.5146 6.5413 6.5463 7.8730</array>
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                  <bond atomRefs2="a23 a25" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H18Cl2O5/c1-12(25-17-8-4-14(20)5-9-17)18(22)24-11-15(21)10-23-16-6-2-13(19)3-7-16/h2-9,12,15,21H,10-11H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
