<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295422</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.59076"
                        y3="2.40257"
                        z3="-2.01413"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.12698"
                        y3="-2.3221"
                        z3="-1.5613"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.64123"
                        y3="-0.61892"
                        z3="1.89475"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.1705"
                        y3="1.60177"
                        z3="0.25923"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.83693"
                        y3="0.81966"
                        z3="0.57852"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.72224"
                        y3="4.18715"
                        z3="-2.91888"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.94881"
                        y3="-0.16592"
                        z3="0.3277"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.63286"
                        y3="-0.53968"
                        z3="1.65779"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.41894"
                        y3="-1.42376"
                        z3="-0.38925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.78793"
                        y3="-1.51342"
                        z3="1.39319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.57464"
                        y3="-2.39683"
                        z3="-0.65443"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.30214"
                        y3="-2.76426"
                        z3="0.64687"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.93112"
                        y3="2.1124"
                        z3="-0.1407"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.72208"
                        y3="0.46196"
                        z3="1.32762"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.24079"
                        y3="2.04343"
                        z3="-1.51914"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.42265"
                        y3="1.47498"
                        z3="1.48704"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.50977"
                        y3="3.23676"
                        z3="-2.29669"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.06586"
                        y3="0.5988"
                        z3="-0.07096"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8393"
                        y3="0.91203"
                        z3="-1.21069"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.22705"
                        y3="-0.62113"
                        z3="0.59404"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.79185"
                        y3="0.0107"
                        z3="-1.67938"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.18285"
                        y3="-1.52663"
                        z3="0.12575"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.95092"
                        y3="-1.20047"
                        z3="-0.99556"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.69655"
                        y3="0.34338"
                        z3="-0.33637"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.8905"
                        y3="-1.00907"
                        z3="2.34038"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.99766"
                        y3="0.36397"
                        z3="2.17613"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9141"
                        y3="-1.15538"
                        z3="-1.33288"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.64877"
                        y3="-1.91767"
                        z3="0.24357"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.58439"
                        y3="-1.01182"
                        z3="0.81119"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.25211"
                        y3="-1.80682"
                        z3="2.35419"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.28897"
                        y3="-1.95418"
                        z3="-1.37449"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.18403"
                        y3="-3.31302"
                        z3="-1.1373"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.62145"
                        y3="-3.34485"
                        z3="1.30078"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.15764"
                        y3="-3.42913"
                        z3="0.42669"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.47549"
                        y3="2.9266"
                        z3="0.4694"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0072"
                        y3="2.38101"
                        z3="-0.2612"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.13074"
                        y3="1.91783"
                        z3="-1.38336"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.56861"
                        y3="1.13644"
                        z3="-2.07927"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.08291"
                        y3="1.17462"
                        z3="2.32335"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.07802"
                        y3="2.51627"
                        z3="1.64677"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.60482"
                        y3="-0.88462"
                        z3="1.45642"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.39822"
                        y3="0.24573"
                        z3="-2.55735"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.32358"
                        y3="-2.48367"
                        z3="0.63297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <formula concise="C17H20Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">335.10009999999977</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/C17H20Cl2N2O2/c18-13-7-8-16(15(19)11-13)23-12-17(22)21(10-4-9-20)14-5-2-1-3-6-14/h7-8,11,14H,1-6,10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,15,8,9,22,20,17,13,21,16,23,7,19,18,14,2,1,6,5,3,4/E:(2,3)(5,6)/CRV:7.3,8.3,9.2,11.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:43ClClO1ONN1CCCCCCCC3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5;s3s5;s13;s4s14;s6s15;s4;s1s18;s18;s19;s20;s2s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;/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-10932.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=000295422.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">000295422</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 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">3 3 0 0 2 2 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 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 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 18 18 19 20 20 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">19 23 14 16 18 7 13 14 17 8 9 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 15 35 36 16 17 37 38 39 40 19 20 21 22 41 23 42 23 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.7114 1.7208 1.2233 1.4432 1.3844 1.5068 1.4823 1.39 1.1556 1.5417 1.5417 1.1223 1.5337 1.1124 1.1038 1.5339 1.1033 1.1124 1.5355 1.1066 1.1068 1.5355 1.1067 1.1069 1.1082 1.1056 1.5432 1.1148 1.1156 1.5369 1.4495 1.1254 1.1153 1.1071 1.1084 1.4126 1.3987 1.3926 1.3974 1.0956 1.3999 1.0926 1.3977 1.0922</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="79">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 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">16 7 7 13 5 5 5 8 8 9 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 5 5 5 15 15 35 3 3 5 13 13 13 17 17 37 4 4 4 14 14 39 4 4 19 1 1 18 18 18 22 19 19 23 20 20 23 2 2 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">4 5 5 5 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">18 13 14 14 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 35 36 35 36 36 5 16 16 17 37 38 37 38 38 14 39 40 39 40 40 19 20 20 18 21 21 22 41 41 23 42 42 23 43 43 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">118.3193 116.2804 120.8791 122.4716 110.021 110.9432 107.0563 110.8485 108.9595 108.9094 109.8304 109.6096 110.6903 109.9115 110.6016 106.1328 109.8166 110.8864 109.6113 110.5606 109.7742 106.1247 111.2708 110.1808 109.5329 109.957 109.8011 105.959 111.2396 110.1865 109.5495 109.9577 109.8069 105.9636 111.5243 109.5317 109.9908 109.5388 109.983 106.1254 111.4687 110.2088 108.8849 109.7961 110.2279 106.1106 122.0218 119.0181 118.9266 111.0607 109.7833 110.7008 109.856 110.2167 105.0561 110.8315 110.9452 101.6061 110.1054 113.7401 109.3573 112.7001 126.3701 120.9244 119.4978 120.3326 120.1688 118.9893 121.2344 119.7625 118.2466 120.7187 121.0347 119.5702 120.0181 120.4114 118.7491 119.1566 122.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8934</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8744</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="114">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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">18 18 18 16 16 13 13 13 14 14 14 7 7 7 14 14 14 7 7 13 13 5 5 5 9 9 9 24 24 24 5 5 5 8 8 8 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 3 3 3 5 5 5 4 4 20 20 4 4 19 19 1 1 18 18 18 18 41 41 19 19 42 42 20 20 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">16 16 16 18 18 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">14 39 40 19 20 8 9 24 8 9 24 15 35 36 15 35 36 3 16 3 16 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 17 37 38 17 37 38 17 37 38 4 39 40 4 39 40 1 21 1 21 22 41 22 41 23 42 23 42 23 43 23 43 2 22 2 22 2 21 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">76.7018 -45.9446 -162.1079 173.296 -7.5512 122.3071 -114.6652 4.0453 -64.4977 58.53 177.2405 89.3209 -148.5003 -32.4959 -83.756 38.4228 154.4272 5.6558 -176.4715 178.4215 -3.7059 -178.4752 60.6738 -56.0611 58.4416 -62.4094 -179.1444 -61.3933 177.7558 61.0208 178.9686 56.4845 -60.3575 -58.4823 179.0336 62.1916 61.3825 -61.1017 -177.9437 -56.3853 65.844 -177.9746 64.2834 -173.4873 -57.3059 -178.8519 -56.6227 59.5587 56.4578 -65.755 178.0451 179.1348 56.922 -59.2779 -64.1176 173.6696 57.4697 55.1281 -66.2966 177.4307 -67.2305 171.3447 55.0721 176.5611 55.1364 -61.1363 -55.1592 66.2614 -177.4663 67.1859 -171.3935 -55.1212 -176.5964 -55.1758 61.0964 -171.3299 66.981 -48.5522 66.2537 -55.4355 -170.9686 -50.2938 -171.983 72.4838 -108.94 14.1926 137.3259 73.1225 -163.7449 -40.6116 0.3841 -179.9267 -178.8207 0.8685 -179.981 -1.3353 -0.8921 177.7536 179.4582 -0.5956 -0.2284 179.7178 0.2916 -179.9296 -178.3744 1.4043 179.8526 -0.3739 -0.0935 179.68 -179.8825 0.3449 0.3397 -179.433</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">249</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= 17391 NPrTT= 86446 LenC2= 14797 LenP2D= 45619.</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= 286 RedAO= T EigKep= 5.18D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 16 out of a maximum of 249</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">0.00229 0.00312 0.00453 0.00472 0.00498 0.00583 0.00734 0.00948 0.01066 0.01858 0.01861 0.01954 0.02016 0.02071 0.02085 0.02100 0.02114 0.02122 0.02132 0.02148 0.02623 0.03140 0.03714 0.03898 0.03995 0.04176 0.04415 0.04766 0.04809 0.04820 0.04994 0.05275 0.05339 0.05430 0.05518 0.05552 0.05857 0.06012 0.06552 0.06706 0.06950 0.07375 0.07879 0.07896 0.08039 0.08095 0.08111 0.08240 0.08427 0.08689 0.09226 0.11967 0.12010 0.12188 0.12815 0.14609 0.14884 0.15859 0.15937 0.15988 0.16009 0.16046 0.16413 0.19288 0.21168 0.21425 0.21828 0.22422 0.23073 0.23329 0.24226 0.24769 0.24995 0.25021 0.25324 0.25755 0.26503 0.27100 0.27278 0.27777 0.28249 0.28430 0.28673 0.28914 0.28948 0.29215 0.31083 0.31462 0.31942 0.32060 0.32161 0.32425 0.32515 0.32541 0.32795 0.32841 0.32936 0.32939 0.32958 0.32982 0.33050 0.33073 0.33268 0.33343 0.33761 0.34005 0.34213 0.34507 0.34555 0.36038 0.38290 0.38456 0.41568 0.42171 0.45009 0.45694 0.45949 0.45991 0.47483 0.49719 0.62352 0.87354 1.26541</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01612496D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00186196 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000062 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">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 A74 A75 A76 A77 A78 A79 A80 A81 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="239">3.43017 3.44042 2.41022 2.78957 2.65271 2.84254 2.79366 2.61416 2.25490 2.93116 2.92976 2.09909 2.92670 2.08653 2.09315 2.92491 2.09355 2.08637 2.92453 2.09823 2.09122 2.92463 2.09843 2.09113 2.09547 2.09167 2.94993 2.07801 2.09006 2.91970 2.78000 2.08624 2.09023 2.08590 2.08377 2.68296 2.67871 2.65561 2.66994 2.06819 2.66362 2.06482 2.65666 2.06586 2.05558 2.02436 2.09676 2.16204 1.96507 1.96431 1.83235 1.94720 1.87149 1.87484 1.92371 1.89897 1.91385 1.92085 1.92671 1.87900 1.92449 1.91713 1.90144 1.92693 1.91774 1.87531 1.94461 1.91408 1.90981 1.90593 1.92537 1.86221 1.94234 1.91528 1.91085 1.90600 1.92541 1.86225 1.93908 1.90593 1.92191 1.90514 1.92269 1.86756 1.95852 1.93350 1.89224 1.89099 1.90842 1.87844 2.15299 2.06445 2.06573 1.94525 1.90515 1.92321 1.90609 1.89777 1.88535 1.98863 1.93597 1.81563 1.86531 1.95731 1.90072 2.03046 2.18024 2.07248 2.08470 2.07623 2.12224 2.10012 2.10707 2.07570 2.06525 2.10096 2.11698 2.08344 2.09476 2.10496 2.07251 2.08790 2.12276 3.15302 3.16032 1.29268 -0.81302 -2.85397 3.08084 -0.06029 1.98915 -2.07497 -0.04110 -1.14427 1.07479 3.10866 1.32264 -2.84451 -0.78697 -1.82746 0.28858 2.34611 0.05034 -3.09555 -3.08241 0.05489 -3.06807 1.10739 -0.94353 0.98698 -1.12074 3.11152 -1.06136 3.11410 1.06318 3.06426 0.93679 -1.11299 -0.99039 -3.11786 1.11554 1.05593 -1.07154 -3.12132 -0.97320 1.13907 -3.10705 1.12136 -3.04956 -1.01249 -3.09009 -0.97783 1.05925 0.97821 -1.13346 3.11131 3.09987 0.98820 -1.05021 -1.11792 3.05359 1.01518 0.97264 -1.12968 3.10771 -1.14437 3.03649 0.99069 3.09749 0.99517 -1.05063 -0.97435 1.12844 -3.10896 1.14275 -3.03764 -0.99186 -3.09901 -0.99622 1.04956 -3.00273 1.17355 -0.89418 1.14016 -0.96673 -3.03447 -0.90248 -3.00938 1.20607 -2.13587 0.00890 2.09060 1.00980 -3.12861 -1.04691 0.01643 -3.12997 -3.12559 0.01119 3.12796 -0.04016 -0.01317 3.10190 3.13510 -0.00818 -0.00171 3.13820 0.00580 3.14016 -3.10974 0.02462 -3.14065 -0.00604 0.00264 3.13725 3.13857 0.00402 0.00424 -3.13031</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">0.000077 0.000013 0.008409 0.001862</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">-1.855024e-07</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 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 18 18 19 20 20 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">19 23 14 16 18 7 13 14 17 8 9 24 10 25 26 11 27 28 12 29 30 12 31 32 33 34 15 35 36 16 17 37 38 39 40 19 20 21 22 41 23 42 23 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.8152 1.8206 1.2754 1.4762 1.4038 1.5042 1.4783 1.3834 1.1932 1.5511 1.5504 1.1108 1.5487 1.1041 1.1076 1.5478 1.1079 1.1041 1.5476 1.1103 1.1066 1.5476 1.1104 1.1066 1.1089 1.1069 1.561 1.0996 1.106 1.545 1.4711 1.104 1.1061 1.1038 1.1027 1.4198 1.4175 1.4053 1.4129 1.0944 1.4095 1.0927 1.4058 1.0932</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="79">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 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">16 7 7 13 5 5 5 8 8 9 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 10 10 10 11 11 33 5 5 5 15 15 35 3 3 5 13 13 13 17 17 37 4 4 4 14 14 39 4 4 19 1 1 18 18 18 22 19 19 23 20 20 23 2 2 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">4 5 5 5 7 7 7 7 7 7 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">18 13 14 14 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 15 35 36 35 36 36 5 16 16 17 37 38 37 38 38 14 39 40 39 40 40 19 20 20 18 21 21 22 41 41 23 42 42 23 43 43 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">117.776 115.987 120.1355 123.8757 112.59 112.5468 104.9858 111.5661 107.2284 107.4205 110.2207 108.803 109.6556 110.0568 110.3925 107.6589 110.2654 109.8434 108.9445 110.4051 109.8786 107.4473 111.418 109.6686 109.4239 109.202 110.3154 106.6969 111.2876 109.7376 109.4835 109.2058 110.3177 106.699 111.1011 109.2019 110.1175 109.1564 110.1618 107.0031 112.215 110.7816 108.4175 108.3455 109.3446 107.6267 123.3575 118.2842 118.3579 111.4544 109.1569 110.1916 109.2107 108.7339 108.0227 113.9399 110.9226 104.0279 106.8745 112.1455 108.9033 116.3367 124.9187 118.7446 119.4445 118.9593 121.5956 120.3278 120.7264 118.9288 118.3299 120.3761 121.2939 119.3724 120.0208 120.6054 118.7459 119.6277 121.6252</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.6546</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">18 18 18 16 16 13 13 13 14 14 14 7 7 7 14 14 14 7 7 13 13 5 5 5 9 9 9 24 24 24 5 5 5 8 8 8 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 3 3 3 5 5 5 4 4 20 20 4 4 19 19 1 1 18 18 18 18 41 41 19 19 42 42 20 20 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">16 16 16 18 18 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">14 39 40 19 20 8 9 24 8 9 24 15 35 36 15 35 36 3 16 3 16 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 17 37 38 17 37 38 17 37 38 4 39 40 4 39 40 1 21 1 21 22 41 22 41 23 42 23 42 23 43 23 43 2 22 2 22 2 21 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">74.0649 -46.5827 -163.5205 176.5192 -3.4545 113.9701 -118.8872 -2.3547 -65.5619 61.5808 178.1133 75.7815 -162.9782 -45.0903 -104.7059 16.5344 134.4222 2.8845 -177.362 -176.6089 3.1447 -175.7877 63.4488 -54.0605 56.5499 -64.2135 178.2771 -60.8116 178.4249 60.9156 175.5694 53.6741 -63.7697 -56.745 -178.6403 63.9159 60.5005 -61.3948 -178.8386 -55.7601 65.2637 -178.0206 64.2491 -174.7271 -58.0114 -177.0491 -56.0253 60.6904 56.0472 -64.9425 178.265 177.6096 56.6199 -60.1727 -64.0522 174.958 58.1655 55.7284 -64.7258 178.0586 -65.5677 173.9781 56.7625 177.4733 57.0191 -60.1965 -55.826 64.6551 -178.1305 65.4749 -174.044 -56.8297 -177.56 -57.0789 60.1355 -172.044 67.2397 -51.2328 65.3266 -55.3897 -173.8622 -51.7083 -172.4246 69.1029 -122.3762 0.51 119.7827 57.8575 -179.2562 -59.9836 0.9416 -179.334 -179.0829 0.6414 179.2188 -2.301 -0.7544 177.7258 179.6278 -0.4685 -0.0978 179.8059 0.3321 179.9181 -178.1752 1.4108 -179.9459 -0.346 0.1514 179.7512 179.8266 0.2302 0.243</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.59076"
                                 y3="2.402568"
                                 z3="-2.014126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.126978"
                                 y3="-2.322097"
                                 z3="-1.561295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.641232"
                                 y3="-0.618919"
                                 z3="1.894746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.170497"
                                 y3="1.601773"
                                 z3="0.25923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.836929"
                                 y3="0.819663"
                                 z3="0.578524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.722244"
                                 y3="4.18715"
                                 z3="-2.918877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.948806"
                                 y3="-0.165919"
                                 z3="0.327697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.632856"
                                 y3="-0.539684"
                                 z3="1.657789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.418936"
                                 y3="-1.423763"
                                 z3="-0.389245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.787932"
                                 y3="-1.513417"
                                 z3="1.393192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.574643"
                                 y3="-2.396831"
                                 z3="-0.654428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.302136"
                                 y3="-2.764264"
                                 z3="0.646866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.931117"
                                 y3="2.112404"
                                 z3="-0.140696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.722078"
                                 y3="0.461963"
                                 z3="1.327621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.240794"
                                 y3="2.043427"
                                 z3="-1.519144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.42265"
                                 y3="1.474984"
                                 z3="1.487038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.509773"
                                 y3="3.236763"
                                 z3="-2.296692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.065858"
                                 y3="0.598797"
                                 z3="-0.070961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.839302"
                                 y3="0.912028"
                                 z3="-1.210692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.227051"
                                 y3="-0.621134"
                                 z3="0.59404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.791852"
                                 y3="0.010701"
                                 z3="-1.679379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.18285"
                                 y3="-1.526627"
                                 z3="0.125746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.950917"
                                 y3="-1.200468"
                                 z3="-0.995561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.696549"
                                 y3="0.343377"
                                 z3="-0.33637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.890496"
                                 y3="-1.00907"
                                 z3="2.34038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.997663"
                                 y3="0.363966"
                                 z3="2.176128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.914095"
                                 y3="-1.155381"
                                 z3="-1.332879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.648771"
                                 y3="-1.917666"
                                 z3="0.243565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.584387"
                                 y3="-1.011824"
                                 z3="0.811186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.252115"
                                 y3="-1.806823"
                                 z3="2.354193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.288968"
                                 y3="-1.954178"
                                 z3="-1.374488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.184027"
                                 y3="-3.31302"
                                 z3="-1.137299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.621449"
                                 y3="-3.344854"
                                 z3="1.300781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.157637"
                                 y3="-3.429129"
                                 z3="0.426691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.475493"
                                 y3="2.926601"
                                 z3="0.469404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.007199"
                                 y3="2.38101"
                                 z3="-0.261203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.130735"
                                 y3="1.917826"
                                 z3="-1.38336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.568605"
                                 y3="1.136441"
                                 z3="-2.079275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.082905"
                                 y3="1.17462"
                                 z3="2.32335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.078024"
                                 y3="2.516272"
                                 z3="1.646769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.604817"
                                 y3="-0.884624"
                                 z3="1.456415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.398218"
                                 y3="0.245727"
                                 z3="-2.557347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.323583"
                                 y3="-2.483669"
                                 z3="0.632966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H20Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">335.10009999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20Cl2N2O2/c18-13-7-8-16(15(19)11-13)23-12-17(22)21(10-4-9-20)14-5-2-1-3-6-14/h7-8,11,14H,1-6,10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,15,8,9,22,20,17,13,21,16,23,7,19,18,14,2,1,6,5,3,4/E:(2,3)(5,6)/CRV:7.3,8.3,9.2,11.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:43ClClO1ONN1CCCCCCCC3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5;s3s5;s13;s4s14;s6s15;s4;s1s18;s18;s19;s20;s2s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.381442 0.000000 5.903765 6.936662 0.000000 2.797600 5.862151 3.299810 0.000000 5.369530 7.933819 2.287280 3.123821 0.000000 4.754504 9.545950 6.887514 5.015226 4.856432 0.000000 6.539729 8.569462 2.825907 4.483088 1.506837 5.567217 0.000000 7.802128 9.501273 3.002039 5.441875 2.497597 6.851224 1.541677 0.000000 6.509846 7.689052 3.004101 4.739031 2.511627 6.194091 1.541733 2.538808 0.000000 9.021632 10.377302 4.271628 6.818589 3.849073 7.777458 2.516628 1.533743 2.966018 0.000000 7.930650 8.749069 4.273659 6.272157 3.858193 7.204715 2.516587 2.966266 1.533898 2.538747 0.000000 9.016044 9.694312 4.422887 7.011580 4.350454 8.227547 2.946993 2.533507 2.533162 1.535454 1.535454 0.000000 4.903194 8.455744 3.642383 3.168705 1.482339 3.473685 2.538866 3.628227 3.578299 4.864235 4.826831 5.479405 0.000000 5.090002 7.092833 1.223304 2.454071 1.389960 5.736732 2.520397 3.095955 3.063155 4.520796 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5.729138 3.627839 6.118474 7.027399 7.035341 8.158793 6.503539 9.239931 7.817415 8.867045 6.287851 5.442541 5.430025 4.849932 6.236648 2.431444 1.392627 2.831299 0.000000 4.513114 2.694163 4.310093 3.722132 5.559520 8.122618 6.284068 7.055144 5.626349 8.070933 6.857816 7.604494 6.282213 4.543947 5.917734 4.299010 7.111877 2.409106 2.801987 1.397415 2.448007 0.000000 3.983638 1.720821 5.457097 4.142196 6.329126 8.056695 7.101231 8.061669 6.402539 9.064853 7.627694 8.558967 6.804722 5.477019 6.144173 5.076417 7.155494 2.765084 2.396791 2.415403 1.399943 1.397725 0.000000 6.825349 9.298377 3.903697 5.062256 2.126515 5.034065 1.122269 2.181862 2.181255 2.762279 2.761297 3.315256 2.506890 3.410338 3.212453 4.644691 4.122685 5.774168 6.618546 6.073301 7.615149 7.143990 7.829542 0.000000 7.787500 9.012602 2.325940 5.257314 2.749255 7.485005 2.182933 1.112363 2.800927 2.179861 3.370877 2.818053 4.101188 2.809209 5.189911 4.227961 6.437075 5.741537 7.009373 5.421207 7.864615 6.485214 7.613808 3.105451 0.000000 8.069786 10.219703 3.508685 5.649473 2.725577 6.764122 2.190337 1.103786 3.502784 2.182219 3.976555 3.495307 3.563049 3.385118 4.906725 4.609596 5.869300 6.470768 7.649511 6.497730 8.698636 7.703128 8.699827 2.530561 1.771447 0.000000 5.780728 7.140736 3.510774 4.432992 2.749584 5.576274 2.192527 3.503900 1.103331 3.977259 2.181493 3.494372 3.478507 3.333912 3.274202 4.509005 4.514791 4.528753 5.184968 4.598644 5.834179 5.314533 5.874877 2.533071 3.803630 4.354630 0.000000 6.460280 7.023664 2.329866 4.509431 2.764158 6.875697 2.183068 2.799189 1.112449 3.367401 2.178296 2.814201 4.058182 2.774270 4.354750 4.164983 5.748075 4.497775 5.501348 4.101929 6.084134 4.848851 5.779819 3.105163 2.600781 3.802360 1.771059 0.000000 9.299112 11.048929 5.075752 7.263883 4.177549 7.473878 2.809912 2.179020 3.410397 1.106647 2.846988 2.177663 4.900333 5.106937 5.799293 6.536473 6.656717 7.867562 8.873992 7.824216 9.755118 8.809046 9.706799 2.591792 3.097659 2.504707 4.253077 4.078212 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7.055460 8.134485 6.490230 8.665918 7.140388 8.198311 4.035957 2.659125 3.829245 3.826881 2.654436 3.088018 2.476749 3.088143 2.477213 0.000000 10.000197 10.533324 5.518186 8.085994 5.394663 9.000136 3.941735 3.491340 3.491093 2.177328 2.177229 1.105624 6.437464 5.968790 7.005484 7.504283 8.072041 8.285573 9.245415 7.902307 9.816380 8.560012 9.484487 4.116897 3.828684 4.335163 4.334349 3.824944 2.484616 2.521124 2.484816 2.520850 1.769466 0.000000 4.793427 8.675551 3.911305 2.966581 2.140498 3.623578 3.428471 4.252247 4.533545 5.615995 5.831668 6.356677 1.114779 2.716360 2.188470 2.597252 2.783642 4.272216 5.049622 5.129404 6.392548 6.453642 6.973145 3.500772 4.581734 3.980119 4.483656 4.852623 5.701843 6.341972 5.927696 6.665842 6.680379 7.345428 0.000000 5.866033 9.485478 4.386968 4.281496 2.124259 3.460705 2.614777 3.550272 3.852109 4.590707 4.827461 5.382871 1.115627 3.380663 2.194667 3.954882 2.667923 5.380370 6.102541 6.094398 7.338711 7.330489 7.860130 2.152394 4.274868 3.315127 3.853495 4.536379 4.393545 5.423826 4.655770 5.763748 5.966793 6.233402 1.782577 0.000000 2.835379 6.756638 4.176322 2.119244 2.822419 3.168682 3.900158 5.249076 4.170173 6.416553 5.568493 6.591234 2.196235 3.133471 1.125364 2.956608 2.115542 2.878758 3.140472 3.989434 4.371664 5.012136 5.151119 4.036100 5.481719 5.480654 3.553523 4.434221 6.568196 7.353288 5.681848 6.061756 6.861887 7.558833 2.501746 3.122150 0.000000 4.348292 7.553848 4.442314 3.631504 2.690026 3.167864 3.065063 4.586521 3.183380 5.426218 4.305623 5.488127 2.200456 3.574698 1.115271 4.098572 2.112365 4.187088 4.498271 4.964140 5.491967 5.876255 6.091035 2.862659 5.087628 4.960393 2.434937 3.837914 5.394100 6.471993 4.177203 4.826449 5.976701 6.324986 3.115944 2.631329 1.778294 0.000000 4.753439 6.608481 2.524506 2.109674 3.419919 6.665219 4.694078 5.061641 5.135431 6.523608 6.581427 6.879249 4.004409 2.181128 4.573747 1.107056 5.684998 2.651508 3.955166 2.743049 4.971412 4.066444 4.988157 5.532473 4.533951 5.146941 5.270572 4.620584 7.177741 7.001602 7.233284 7.093780 6.603199 7.983495 3.612749 4.986406 3.970513 5.139559 0.000000 4.441725 7.693726 3.226181 1.988736 2.772485 5.184392 4.253916 4.807246 5.089601 6.322992 6.540341 6.933229 2.719336 2.227601 3.462061 1.108405 4.311739 3.252505 4.285247 3.945868 5.579755 5.319632 5.982923 4.785574 4.660605 4.639382 5.131070 4.960908 6.723731 6.899274 6.941436 7.236896 6.939640 8.015518 1.991977 3.630049 3.095707 4.301014 1.807644 0.000000 4.880816 4.855772 2.303795 2.793574 3.939658 7.478998 4.746159 5.252880 4.459565 6.423910 5.793896 6.251441 4.902629 2.691528 5.052221 2.639357 6.385320 2.178526 3.444615 1.095579 3.926568 2.161721 3.408244 5.729446 4.583091 5.784872 4.498468 3.622708 7.219221 6.976673 6.625304 5.963010 5.778478 7.298330 4.998793 5.906375 4.350884 5.162985 2.294440 3.732750 0.000000 2.866000 2.849023 6.779735 4.493345 7.002867 7.288729 7.903904 9.103977 7.345846 10.153162 8.612243 9.747984 7.027458 6.430954 6.008997 5.802867 6.627111 3.427343 2.165099 3.923857 1.092586 3.437637 2.175025 8.394494 8.870603 9.639014 6.580860 7.006529 10.610412 11.021121 9.039134 8.495390 9.596483 10.664118 7.130834 8.041885 4.968458 6.051851 5.972884 6.441587 5.019070 0.000000 5.605304 2.844841 4.559511 4.633173 6.127467 9.087122 6.693879 7.295299 5.928308 8.204633 7.017866 7.630892 7.023839 5.052392 6.779359 4.981544 8.041615 3.402790 3.894144 2.161697 3.433380 1.092249 2.166161 7.629814 6.610937 8.005687 5.749971 5.019591 9.030505 8.772875 7.890574 6.794899 7.030013 8.536248 7.233872 8.033893 5.947356 6.662954 4.610978 6.046558 2.487804 4.333883 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2766855 0.1331884 0.1046006</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-14.01056 -10.01691 -9.98843 -9.98360 -9.97406 -9.97038 -9.96923 -9.95511 -9.94687 -9.94566 -9.93273 -9.92753 -9.92573 -9.89771 -9.89708 -9.89626 -9.89556 -9.89331 -9.20273 -9.19401 -7.02822 -7.01936 -7.01473 -7.01365 -7.00581 -7.00532 -1.01795 -0.99059 -0.87864 -0.85426 -0.85197 -0.82793 -0.77375 -0.76632 -0.73622 -0.71754 -0.69722 -0.68004 -0.67935 -0.65068 -0.62935 -0.58805 -0.57432 -0.55702 -0.55484 -0.52085 -0.51559 -0.49474 -0.49212 -0.47978 -0.45990 -0.45188 -0.44940 -0.43759 -0.42962 -0.41988 -0.41401 -0.40877 -0.40416 -0.39851 -0.39592 -0.38945 -0.38207 -0.37487 -0.36717 -0.36403 -0.35529 -0.34925 -0.34504 -0.34221 -0.33890 -0.31995 -0.31724 -0.31396 -0.30664 -0.30264 -0.30038 -0.29363 -0.28620 -0.28367 -0.27840 -0.27655 -0.27463 -0.27314 -0.24101 -0.22543 -0.22389 -0.20365</array>
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                             rows="286">0.74382 1.22404 0.97453 1.00950 1.09143 0.92120 1.80257 1.78772 1.79853 0.22702 0.22799 0.22726 0.92432 0.73846 0.87475 0.93556 0.61577 0.83660 0.74381 1.22405 0.97428 1.01004 1.08710 0.92491 1.79344 1.79461 1.80103 0.22786 0.22758 0.22725 0.80761 0.82447 0.90407 0.75406 0.76791 0.90930 1.13240 0.85926 0.96373 0.85666 1.26619 1.08446 1.07139 0.42265 0.24249 0.35256 1.13227 0.85938 0.93922 0.90653 1.15083 1.18613 1.11931 0.33389 0.35788 0.29002 1.15924 0.83098 0.81762 0.74587 0.99866 0.97267 1.09162 0.12357 0.10906 0.29206 1.16035 0.82967 0.94689 0.72437 0.84254 1.00840 0.89799 0.21080 0.17374 0.19304 1.17442 0.81406 0.73402 0.58596 0.81108 0.84732 0.91059 0.03682 0.03651 0.06499 1.17426 0.81419 0.72081 0.64210 0.89574 0.90685 0.87096 0.11521 0.16172 0.12566 1.17425 0.81418 0.72083 0.64229 0.89739 0.86488 0.91190 0.13386 0.08520 0.18039 1.17428 0.81424 0.72265 0.62090 0.88358 0.86997 0.91151 0.14513 0.08381 0.17701 1.17428 0.81423 0.72239 0.62267 0.88076 0.89873 0.88570 0.11571 0.15684 0.13261 1.17428 0.81428 0.72335 0.61849 0.90728 0.88304 0.87366 0.16505 0.13483 0.10462 1.17434 0.81419 0.73409 0.66787 0.95004 0.81621 0.85771 0.20839 0.10487 0.09552 1.17443 0.81406 0.78855 0.23182 0.85991 0.87146 0.79664 0.06343 0.04122 0.12236 1.17420 0.81415 0.72546 0.65532 0.96363 0.87622 0.86771 0.17816 0.11408 0.06007 1.17436 0.81399 0.74263 0.70467 0.86618 0.96616 0.78038 0.15010 0.19358 0.10845 1.17459 0.81375 0.78404 0.29896 0.79682 0.90722 0.84376 0.21073 0.14858 0.18603 1.17436 0.81397 0.77452 0.22243 0.81227 0.85817 0.89750 0.03559 -0.04013 -0.09160 1.17429 0.81391 0.74248 0.68371 0.91177 0.82704 0.88553 0.18472 0.02493 0.12653 1.17429 0.81409 0.75099 0.51553 0.87926 0.87647 0.89720 0.15476 0.02745 0.21754 1.17433 0.81403 0.75009 0.50037 0.86319 0.87809 0.89588 0.14462 -0.00948 0.17957 1.17434 0.81406 0.75050 0.52856 0.84549 0.92258 0.86293 0.08749 0.18042 0.06483 1.17434 0.81401 0.75175 0.61401 0.83366 0.86807 0.90629 0.09173 0.01877 0.08721 0.51209 0.29241 0.50581 0.24091 0.51579 0.28176 0.51739 0.28509 0.50608 0.24245 0.51517 0.29026 0.51467 0.27962 0.51513 0.28976 0.51454 0.27832 0.51315 0.28295 0.51581 0.28190 0.51183 0.25554 0.50959 0.23917 0.48789 0.19773 0.50094 0.24816 0.50819 0.23140 0.51212 0.25126 0.50487 0.18944 0.50839 0.21329 0.51190 0.22971</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2889 -2.0783 2.8904</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2324</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.1010 -168.6210 -158.8704</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.7298 2.0981 17.7442</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4298 -10.0902 -0.3396 -6.7298 2.0981 17.7442</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">110.1740 -171.8664 181.9545 -4.8023 -25.0542 62.8997 -12.4360 -62.6484 142.5520 37.0187</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8509.4548 -3911.2038 -2085.9664 -114.0312 -775.2590 -175.7181 812.6378 -728.9459 628.3636 -2066.7102 -1725.8323 -1148.0823 151.6567 -155.4826 -112.3753</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.623512"
                                 y3="2.725384"
                                 z3="-1.906064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.070084"
                                 y3="-2.262514"
                                 z3="-1.911198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.696388"
                                 y3="-0.65394"
                                 z3="2.212658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.211931"
                                 y3="1.718273"
                                 z3="0.483715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.691461"
                                 y3="0.742086"
                                 z3="0.618404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.760112"
                                 y3="4.074556"
                                 z3="-3.005615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.812662"
                                 y3="-0.224733"
                                 z3="0.352311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.718671"
                                 y3="-0.442353"
                                 z3="1.592352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.311003"
                                 y3="-1.571052"
                                 z3="-0.23026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.911497"
                                 y3="-1.360992"
                                 z3="1.229206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.511025"
                                 y3="-2.481181"
                                 z3="-0.587021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.428495"
                                 y3="-2.707467"
                                 z3="0.638645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.74295"
                                 y3="2.015701"
                                 z3="-0.130427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.697961"
                                 y3="0.420741"
                                 z3="1.525794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.318968"
                                 y3="1.840613"
                                 z3="-1.622543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.4669"
                                 y3="1.416635"
                                 z3="1.721874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.554452"
                                 y3="3.069279"
                                 z3="-2.396558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.077559"
                                 y3="0.732384"
                                 z3="-0.015522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.835718"
                                 y3="1.082626"
                                 z3="-1.163669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.240542"
                                 y3="-0.561338"
                                 z3="0.540407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.746217"
                                 y3="0.184916"
                                 z3="-1.746712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.153913"
                                 y3="-1.47426"
                                 z3="-0.032771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.894668"
                                 y3="-1.089974"
                                 z3="-1.164142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.434387"
                                 y3="0.264067"
                                 z3="-0.42768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.117403"
                                 y3="-0.9024"
                                 z3="2.396074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.083543"
                                 y3="0.535439"
                                 z3="1.963398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.688094"
                                 y3="-1.38393"
                                 z3="-1.1271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.671371"
                                 y3="-2.069642"
                                 z3="0.51889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.564287"
                                 y3="-0.851116"
                                 z3="0.48979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.528811"
                                 y3="-1.536263"
                                 z3="2.130775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.102172"
                                 y3="-2.018701"
                                 z3="-1.405393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.138316"
                                 y3="-3.449392"
                                 z3="-0.971954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.867318"
                                 y3="-3.26589"
                                 z3="1.41508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.29706"
                                 y3="-3.332141"
                                 z3="0.354879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.084715"
                                 y3="2.766268"
                                 z3="0.330629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.77719"
                                 y3="2.405188"
                                 z3="-0.086721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.246228"
                                 y3="1.583533"
                                 z3="-1.666574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.888378"
                                 y3="1.013711"
                                 z3="-2.086727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.133599"
                                 y3="0.983185"
                                 z3="2.4874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.116704"
                                 y3="2.402571"
                                 z3="2.070009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.645696"
                                 y3="-0.878479"
                                 z3="1.402597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.321838"
                                 y3="0.476502"
                                 z3="-2.628491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.274637"
                                 y3="-2.471199"
                                 z3="0.399252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H20Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">335.10009999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20Cl2N2O2/c18-13-7-8-16(15(19)11-13)23-12-17(22)21(10-4-9-20)14-5-2-1-3-6-14/h7-8,11,14H,1-6,10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,15,8,9,22,20,17,13,21,16,23,7,19,18,14,2,1,6,5,3,4/E:(2,3)(5,6)/CRV:7.3,8.3,9.2,11.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:43ClClO1ONN1CCCCCCCC3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5;s3s5;s13;s4s14;s6s15;s4;s1s18;s18;s19;s20;s2s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.555616 0.000000 6.277375 7.269518 0.000000 2.952605 6.038843 3.501188 0.000000 5.378235 7.819527 2.341090 3.066067 0.000000 4.716507 9.381247 7.121837 5.153690 4.923777 0.000000 6.584485 8.450664 2.850215 4.471005 1.504206 5.555845 0.000000 7.905490 9.634837 3.092531 5.496200 2.541860 6.736448 1.551100 0.000000 6.754045 7.601587 3.068538 4.872421 2.540605 6.314979 1.550364 2.564646 0.000000 9.127143 10.502707 4.385686 6.894490 3.894181 7.576946 2.542663 1.548743 2.989437 0.000000 8.153573 8.685430 4.370262 6.410008 3.892726 7.203678 2.541971 2.991589 1.547794 2.552416 0.000000 9.258630 9.844933 4.541268 7.171163 4.403542 8.148419 2.976050 2.558153 2.555427 1.547594 1.547648 0.000000 4.766815 8.239642 3.703016 3.032648 1.478342 3.536365 2.529202 3.593533 3.632830 4.826007 4.853505 5.487435 0.000000 5.302944 7.230707 1.275431 2.533220 1.383351 5.917110 2.503130 3.142301 3.106908 4.584367 4.560534 4.948698 2.525662 0.000000 4.050476 7.598616 4.617269 3.294957 2.523363 2.664206 3.224411 4.615849 3.816025 5.593658 4.955333 5.955432 1.561034 3.509090 0.000000 4.418793 6.922764 2.425157 1.476176 2.516184 5.862873 3.914756 4.581661 4.522593 6.073309 6.028918 6.492033 2.945053 1.545041 3.814998 0.000000 4.220692 8.517516 5.986945 4.215929 3.811115 1.193243 4.471005 5.738189 5.176667 6.636506 6.157126 7.130454 2.506173 4.809696 1.471112 4.876328 0.000000 2.800761 4.638773 3.818567 1.403754 3.821971 5.902413 4.996562 6.128748 4.960989 7.401248 6.471930 7.388454 4.031921 3.190029 3.917535 2.465961 4.931725 0.000000 1.815169 4.091596 5.185655 2.398876 4.877203 5.784986 5.992627 7.271948 5.865322 8.468557 7.301670 8.389394 4.785647 4.489787 4.248121 3.748229 4.973972 1.419759 0.000000 4.115146 4.112260 3.380910 2.501576 4.143144 7.076087 5.067894 6.052517 4.725464 7.229492 6.167448 7.006538 4.791592 3.251195 4.808101 2.907584 6.017401 1.417511 2.441460 0.000000 2.782056 2.787399 6.009745 3.707910 5.955885 6.858119 6.898740 8.201669 6.486368 9.284500 7.817962 8.993427 6.007920 5.524096 5.330371 4.929721 6.069509 2.466002 1.405287 2.838110 0.000000 4.628992 2.796703 4.532073 3.772310 5.367855 7.985913 6.108160 7.137105 5.469340 8.164328 6.763319 7.711324 6.014036 4.566956 5.789856 4.319270 6.957006 2.455222 2.813866 1.412871 2.457903 0.000000 4.089406 1.820590 5.715828 4.218858 6.143188 7.876542 6.930841 8.122845 6.293959 9.129628 7.557302 8.668412 6.518935 5.532654 5.998373 5.134372 6.964994 2.818192 2.416932 2.433326 1.409528 1.405844 0.000000 6.703868 8.995025 3.912897 4.953143 2.088201 4.895792 1.110789 2.158790 2.160701 2.750989 2.750936 3.309881 2.453068 3.365804 2.896238 4.600982 3.908945 5.547138 6.365998 5.815780 7.301177 6.825205 7.489382 0.000000 8.039112 9.350799 2.440633 5.410007 2.810294 7.469309 2.174642 1.104145 2.827544 2.188757 3.397991 2.840032 4.097273 2.891676 5.187271 4.322001 6.417661 5.956168 7.214690 5.680440 8.090378 6.749497 7.866350 3.071597 0.000000 8.046937 10.326177 3.598552 5.624109 2.752048 6.527999 2.188287 1.107648 3.520134 2.195676 3.991542 3.520000 3.471838 3.415673 4.712254 4.641268 5.641442 6.474109 7.612762 6.574335 8.671386 7.772024 8.722117 2.492449 1.785502 0.000000 6.006929 6.860007 3.559543 4.541864 2.750771 5.773134 2.190217 3.522106 1.107859 3.992873 2.195159 3.518438 3.543142 3.357834 3.283199 4.539142 4.632542 4.460328 5.152679 4.346425 5.690073 4.964952 5.590618 2.500924 3.832434 4.355839 0.000000 6.878859 7.168665 2.413225 4.760564 2.813560 7.083868 2.175772 2.826982 1.104060 3.391924 2.185573 2.832471 4.137242 2.857166 4.472139 4.263039 5.909485 4.710778 5.751665 4.192673 6.290171 4.893074 5.896876 3.074153 2.641454 3.832966 1.783189 0.000000 9.250488 10.993027 5.167552 7.246994 4.189703 7.138056 2.825367 2.188385 3.408906 1.110335 2.834170 2.181334 4.817253 5.135373 5.452531 6.560178 6.307081 7.820526 8.776866 7.810371 9.631241 8.756049 9.605435 2.573297 3.102224 2.507321 4.233568 4.079270 0.000000 10.045799 11.366687 4.912994 7.664360 4.712047 8.489221 3.501501 2.182463 3.991239 1.106627 3.514363 2.192913 5.662352 5.247188 6.573695 6.695921 7.583092 8.222543 9.363615 7.990156 10.199192 8.948434 9.992878 3.764770 2.507400 2.531553 5.038657 4.214559 1.778628 0.000000 8.245717 9.189427 5.152886 6.765604 4.186792 6.721141 2.823240 3.408581 2.188518 2.833496 1.110439 2.181508 4.844365 5.111888 4.763159 6.515961 5.775883 6.905743 7.603353 6.792648 8.159023 7.404815 8.054203 2.571554 4.082530 4.227616 2.511605 3.100686 2.663222 3.843505 0.000000 8.497004 8.346777 4.890738 6.910020 4.710745 7.914860 3.501165 3.994341 2.182365 3.514356 1.106580 2.192954 5.702846 5.212678 5.631825 6.628160 6.857929 6.753322 7.501001 6.289690 7.823378 6.661483 7.420691 3.764793 4.222703 5.038713 2.528507 2.505644 3.843576 4.359067 1.778697 0.000000 9.436962 9.588955 4.184879 7.176914 4.629570 8.824115 3.389752 2.832998 2.828734 2.180251 2.179707 1.108877 5.898876 4.862955 6.465108 6.387927 7.746760 7.305777 8.395846 6.736884 8.937053 7.389445 8.463772 4.005470 2.666609 3.846753 3.841025 2.656379 3.093057 2.502876 3.092848 2.502609 0.000000 10.224527 10.665688 5.638288 8.239554 5.446936 8.869165 3.978471 3.517602 3.515730 2.190556 2.191171 1.106863 6.439459 6.050362 6.818563 7.592285 7.909216 8.428675 9.377539 8.032884 9.928104 8.661463 9.582411 4.124883 3.849808 4.360978 4.360783 3.842710 2.499019 2.536276 2.500288 2.536614 1.781173 0.000000 4.330752 8.258086 3.923093 2.529092 2.132667 3.646683 3.454324 4.338770 4.542106 5.699647 5.853613 6.421644 1.099635 2.660732 2.174072 2.482857 2.783885 3.775775 4.520771 4.708959 5.858039 6.006671 6.472958 3.515253 4.675148 4.078665 4.439953 4.875001 5.759980 6.442227 5.917326 6.674461 6.730962 7.411817 0.000000 5.707900 9.311062 4.356047 4.087827 2.107586 3.513001 2.666550 3.437174 4.006048 4.524493 4.966429 5.421458 1.106012 3.295668 2.191781 3.843484 2.696563 5.135360 5.866321 5.862695 7.088020 7.087384 7.608592 2.265516 4.149718 3.066840 4.077491 4.649054 4.324788 5.293745 4.802632 5.932129 5.966985 6.281855 1.780177 0.000000 3.097837 6.566209 4.500819 2.601562 2.831583 3.207814 3.732600 5.175198 4.034563 6.230610 5.324118 6.420130 2.187851 3.427443 1.103993 3.466697 2.109921 2.974965 3.162628 3.956673 4.231096 4.855963 4.954503 3.666089 5.561350 5.385182 3.343029 4.489207 6.233713 7.215169 5.283239 5.846110 6.791597 7.332191 2.467943 3.094644 0.000000 4.829040 7.693157 4.763046 4.088459 2.725856 3.198372 2.887378 4.359555 3.210308 5.076797 4.134775 5.265644 2.202780 3.849547 1.106102 4.496123 2.105436 4.483045 4.813925 5.141069 5.705364 5.986104 6.222562 2.388419 5.027672 4.631523 2.590304 4.042697 4.860897 6.127188 3.815838 4.767006 5.873146 6.038789 3.092077 2.593496 1.788262 0.000000 4.955565 6.736330 2.470731 2.135707 3.395915 6.935658 4.646574 5.135932 5.076918 6.604650 6.559454 6.926449 4.024133 2.143745 4.862294 1.103810 5.952349 2.686741 4.029566 2.720598 5.038920 4.058567 5.025460 5.466381 4.651321 5.262474 5.160407 4.589406 7.226118 7.131795 7.181815 7.061454 6.649337 8.032625 3.570990 4.893104 4.418127 5.482328 0.000000 4.711417 7.883464 3.166027 2.045511 2.851987 5.663914 4.293530 4.799152 5.193716 6.336731 6.638619 6.987140 2.906871 2.210769 4.001486 1.102681 4.815338 3.314199 4.426281 3.954128 5.714781 5.355011 6.077056 4.839618 4.635580 4.597785 5.274125 5.060027 6.734778 6.884036 7.030291 7.354874 6.959369 8.070777 2.145024 3.609171 3.842473 4.819517 1.795257 0.000000 4.989107 4.962180 2.488367 2.788479 3.791808 7.454154 4.626818 5.385411 4.336052 6.577208 5.754912 6.389415 4.712681 2.682513 5.033306 2.599816 6.345023 2.189166 3.442064 1.094437 3.932067 2.165630 3.419175 5.519290 4.865663 5.927718 4.215330 3.633558 7.267587 7.241303 6.497916 5.927466 6.007763 7.437744 4.678508 5.706352 4.365856 5.314644 2.214686 3.680835 0.000000 2.909241 2.928582 7.063796 4.571580 6.839052 7.076604 7.763891 9.127409 7.344288 10.174118 8.617960 9.868139 6.737292 6.516101 5.889943 5.888130 6.427058 3.453965 2.172934 3.930753 1.092655 3.450694 2.186467 8.065217 9.082396 9.578066 6.467972 7.232386 10.450919 11.123719 8.870510 8.591312 9.870068 10.767054 6.574970 7.783098 4.797711 6.256907 6.049292 6.593087 5.024677 0.000000 5.722143 2.933489 4.728626 4.670499 5.919067 8.932453 6.488762 7.378758 5.692621 8.302661 6.856971 7.710472 6.751963 5.041225 6.616690 4.974733 7.863431 3.444993 3.907050 2.176430 3.447100 1.093208 2.176332 7.292222 6.877979 8.101188 5.304772 4.963725 8.986626 9.020697 7.607813 6.630463 7.257477 8.614940 6.814669 7.787164 5.753693 6.706818 4.569154 6.042980 2.489359 4.353481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2698348 0.1299025 0.1047875</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= 262 265 267 268 268 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="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= 17391 NPrTT= 86446 LenC2= 14768 LenP2D= 45462.</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= 286 RedAO= T EigKep= 5.81D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 264 266 266 267 267 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">-1838.00464744995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1837.93088674850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.073760701453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.27475038878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343863640284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.08986907630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.184881312481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.42058457609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.330715499788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45194373165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031359155564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45455579322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002612061567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45510326996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000547476738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45518721115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083941187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45519772304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010511894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565643276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000458709724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565708782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000655052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565741206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565806175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000649696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565815091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565815557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565815643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565815642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.45565815653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</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">-1838.45565816</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.832368969965e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.776158446178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.879671626320e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267456 IEndB=      267456 NGot=   939524096 MDV=    97054280</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054280 LenY=    96972043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">9.00536947e-01 -8.17676625e-01 1.13718163e+00</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 7 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004685342 0.042081277 -0.024416330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032925962 -0.031197293 -0.016065336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008651553 -0.064746822 0.034788921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002826035 0.007147810 -0.001953219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001398973 0.013967939 -0.008615535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016371831 0.071315431 -0.045355425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009386753 0.003714418 0.005383288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000177492 -0.001341411 0.006417529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004575668 -0.004750952 -0.000114296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005884932 -0.001976070 0.006237145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001007813 -0.006725992 -0.005336200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003794033 -0.006567779 0.000414708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003610763 0.002696173 0.010908435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014858562 0.052025829 -0.018986420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013399677 -0.013376333 -0.003479143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007213691 0.014930848 0.005073362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015459666 -0.062040458 0.035320914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002235125 0.005290415 -0.007861114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006755119 -0.033370178 0.016153737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005716988 -0.001480252 0.010073839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003072080 0.000746665 -0.004160038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002016696 -0.006633713 0.003368787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018123664 0.015893274 0.009728035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006589251 -0.002548414 0.004841153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002572348 0.001354137 -0.005191907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001157659 0.003169087 -0.001092383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000693 0.002266701 -0.002941498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004812696 0.002806478 -0.001367958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000934074 0.000923170 -0.002424590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000208944 0.000081246 0.000442559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002020711 0.001729872 -0.000480066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292167 -0.000181362 -0.000316578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185956 0.000779129 0.000318769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001104145 -0.000598010 -0.000464215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002705625 -0.004209428 -0.005464591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006571894 -0.003052148 0.000933720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013159530 0.004415084 -0.000107524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002251740 0.005727585 0.002178623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004007763 -0.002500766 -0.000412778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001319581 -0.005500769 0.005792532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063683 0.000600000 -0.001510404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000269135 0.000037874 -0.000312336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000451175 -0.000902290 0.000053829</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071315431</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015458074</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">-1838.48043178343</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48044806967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016286241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48044800038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48044815568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48044824328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48044824837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48044824901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48044824899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48044824903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1838.48044825</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.831268115746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.720058410432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.852191476671e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854289625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267456 IEndB=      267456 NGot=   939524096 MDV=    97054280</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054280 LenY=    96972043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-100.719244 -100.713514 -18.826385 -18.753974 -14.059646 -14.021689 -10.021046 -9.999491 -9.986803 -9.986716 -9.981881 -9.972943 -9.957622 -9.957059 -9.956954 -9.943383 -9.938257 -9.936201 -9.901602 -9.901374 -9.901237 -9.900644 -9.897347 -9.197979 -9.192488 -7.024059 -7.018400 -7.010094 -7.009275 -7.004398 -7.004139 -1.003599 -0.965215 -0.881131 -0.843956 -0.835617 -0.801532 -0.766280 -0.763790 -0.740063 -0.715412 -0.699805 -0.682276 -0.679265 -0.658705 -0.634434 -0.589816 -0.578546 -0.558835 -0.557418 -0.520644 -0.519655 -0.495310 -0.489593 -0.474409 -0.459761 -0.453864 -0.446056 -0.441799 -0.433677 -0.421622 -0.413166 -0.407740 -0.404576 -0.398818 -0.395966 -0.386663 -0.381181 -0.369719 -0.366824 -0.361976 -0.356155 -0.352194 -0.344379 -0.336246 -0.332927 -0.317912 -0.314070 -0.311244 -0.309454 -0.307088 -0.300782 -0.295625 -0.288317 -0.282670 -0.280792 -0.278086 -0.277216 -0.275778 -0.245752 -0.228293 -0.226183 -0.210590 -0.069740 -0.064700 -0.055679 -0.045079 -0.023823 -0.016880 -0.007636 0.039888 0.051995 0.061939 0.069286 0.073459 0.074743 0.088043 0.094721 0.099183 0.102714 0.105606 0.109751 0.116246 0.120170 0.128136 0.133523 0.134483 0.140193 0.145044 0.147847 0.155725 0.159111 0.162095 0.167916 0.175853 0.182732 0.184396 0.186998 0.194636 0.196114 0.199012 0.206356 0.207457 0.211380 0.213804 0.220019 0.234942 0.240185 0.247053 0.256286 0.265418 0.268365 0.277918 0.282277 0.290988 0.292494 0.294394 0.305346 0.308873 0.316379 0.322630 0.329867 0.333437 0.337953 0.343858 0.345428 0.347476 0.357739 0.361676 0.364976 0.374940 0.381048 0.383218 0.387274 0.391716 0.396759 0.398328 0.404513 0.412289 0.416030 0.426832 0.428775 0.437955 0.452920 0.459022 0.469063 0.472399 0.477197 0.481373 0.485240 0.491732 0.508847 0.508955 0.526816 0.533112 0.543940 0.548813 0.586686 0.589713 0.594355 0.597485 0.622902 0.633578 0.638847 0.649043 0.670063 0.675402 0.677858 0.694753 0.702954 0.707331 0.723181 0.736067 0.752101 0.763123 0.786939 0.811032 0.824222 0.834105 0.845530 0.853881 0.868103 0.877152 0.894257 0.905923 0.918208 0.930731 0.952086 0.957991 0.960758 0.972905 0.982339 0.988448 1.004359 1.005455 1.030403 1.035231 1.060525 1.071103 1.085621 1.106296 1.106957 1.121034 1.126817 1.139488 1.144268 1.172594 1.180577 1.197585 1.201971 1.239481 1.242742 1.254386 1.276551 1.285812 1.301887 1.331410 1.344608 1.384012 1.433834 1.450072 1.498805 1.538753 1.733553 1.805956 5.863074 5.876273 5.892855 5.897751 5.901455 5.914319 8.759700 8.849364 22.224041 22.397927 22.435721 22.481127 22.487295 22.538245 22.551321 22.573212 22.586713 22.595603 22.614504 22.638806 22.663872 22.664342 22.665478 22.683874 22.752956 31.476081 31.513693 41.544217 41.567690 217.653299 217.760418</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">137.016906 137.016896 29.115937 29.117189 22.045989 22.047946 15.956974 15.956330 15.955344 15.956620 15.956518 15.958198 15.956380 15.949564 15.959493 15.954109 15.954829 15.954363 15.958500 15.956664 15.958439 15.956976 15.958460 21.398505 21.398140 20.479117 20.478960 20.497734 20.498476 20.497740 20.497670 2.493601 2.454849 2.041570 2.216662 1.879389 2.562070 2.002124 1.759829 1.585290 1.786929 1.956874 1.697760 1.403342 1.930847 1.640926 1.531334 1.527720 1.374331 1.868696 1.450518 1.376951 1.224148 1.252940 1.326160 1.483321 1.548974 1.706848 1.152884 1.173931 1.397942 1.306654 1.417451 1.395186 1.132877 1.101770 1.434007 1.445302 1.587513 1.743260 1.645439 1.558368 1.332610 1.192898 1.575778 1.576709 2.009334 1.314727 1.893958 1.548735 1.643303 1.487137 1.446278 1.192592 2.363156 1.723132 1.660869 2.405004 1.396641 1.620272 1.992105 2.158547 2.158718 1.627657 2.050277 1.764261 2.694353 1.805117 1.714544 2.749317 1.925444 1.280104 1.495279 1.418115 1.672817 1.636801 1.276378 1.247925 1.165043 1.488301 1.154319 1.396645 1.342463 1.721162 1.484844 1.619028 1.130589 1.285120 1.373432 1.702227 1.278893 1.476495 1.644949 1.378946 1.348389 1.493783 1.412124 1.448045 1.525085 1.425769 1.349132 1.380042 1.347133 1.343976 1.532480 1.300394 1.467241 1.420821 1.373937 1.549169 1.391710 1.568291 1.392338 1.668643 1.465923 1.444252 1.718116 1.663765 1.791965 1.697784 1.577291 1.595049 1.774771 1.666759 1.800629 1.698774 1.975804 1.790642 2.005951 1.471696 2.061752 1.967700 2.119730 1.787475 1.930017 2.187166 2.023320 1.778583 1.968354 1.863137 2.532300 1.793736 2.070369 1.874391 2.042878 2.224117 2.215525 1.962263 2.608930 2.202962 2.131273 2.197780 2.505851 2.257522 2.320205 2.458303 2.126569 2.499335 2.088608 2.565361 2.182478 2.390213 2.434550 2.112511 2.680001 2.497101 2.857413 2.533384 1.529666 2.640216 2.500830 2.581448 2.729806 2.663200 2.643151 2.880593 2.825959 2.752521 2.807933 3.598635 2.809738 2.931387 2.740750 2.869216 3.027056 2.920713 2.849945 2.926788 3.076762 3.004614 3.071680 2.931508 2.936252 2.985961 3.066721 3.047672 3.007117 2.964291 2.988153 3.159587 2.762934 2.631764 2.836315 2.884236 3.199765 2.897008 2.722996 2.830018 3.022795 2.664248 2.755748 2.853532 3.141300 2.927350 3.013956 3.679984 2.996057 3.143672 2.947323 2.916122 3.011689 3.122204 3.809759 5.203226 5.383506 16.518603 16.515757 16.536269 16.568812 16.558067 16.518805 34.832725 34.895476 57.407453 57.411680 57.414024 57.415259 57.407924 57.395818 57.404437 57.392799 57.413033 57.412181 57.395717 57.383550 57.369390 57.381662 57.397071 57.389394 57.383950 80.061541 80.071022 105.840557 105.842838 561.872750 561.991536</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.831268115746D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8835.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T20:44:08.000+02:00</scalar>
               </property>
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                               delimiter="|"
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                               size="286">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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  H  1S|2S|25  H  1S|2S|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="286">0.74384 1.22400 0.97486 1.00996 1.09229 0.92764 1.80260 1.78524 1.79933 0.22742 0.22868 0.22756 0.92006 0.70046 0.88023 0.96013 0.62461 0.88308 0.74383 1.22402 0.97463 1.01034 1.08909 0.92829 1.79386 1.79415 1.79946 0.22826 0.22799 0.22770 0.80753 0.81384 0.87999 0.80249 0.79721 0.90321 1.13251 0.85918 0.96856 0.87728 1.25277 1.05250 1.07219 0.43702 0.27655 0.35573 1.13233 0.85933 0.94350 0.91542 1.15267 1.17063 1.10389 0.34674 0.35376 0.28306 1.15923 0.83100 0.81701 0.74685 1.01724 0.98354 1.06489 0.15002 0.12052 0.24044 1.16045 0.82961 0.95469 0.75021 0.83204 0.99289 0.88077 0.22260 0.18086 0.20705 1.17441 0.81407 0.73301 0.58615 0.80775 0.85380 0.91030 0.01161 0.01982 0.08374 1.17428 0.81419 0.72166 0.64372 0.87695 0.90809 0.87990 0.09684 0.17092 0.13904 1.17427 0.81419 0.72100 0.64739 0.89141 0.85661 0.91866 0.12954 0.08164 0.19430 1.17430 0.81425 0.72251 0.62924 0.87821 0.86288 0.91204 0.14331 0.07795 0.18069 1.17430 0.81424 0.72221 0.63024 0.86952 0.90116 0.88281 0.09760 0.16575 0.13810 1.17430 0.81429 0.72299 0.62713 0.89916 0.87664 0.87862 0.14741 0.12675 0.12424 1.17433 0.81420 0.73467 0.67321 0.97055 0.81915 0.84206 0.21581 0.10268 0.07912 1.17452 0.81410 0.78804 0.25827 0.84530 0.85036 0.79568 0.07751 0.05010 0.12149 1.17423 0.81417 0.72916 0.64603 0.96540 0.86996 0.86037 0.18922 0.11085 0.05432 1.17439 0.81399 0.74164 0.70938 0.86515 0.96312 0.77111 0.15866 0.21855 0.10542 1.17466 0.81382 0.78795 0.32645 0.78065 0.89546 0.82639 0.21744 0.13553 0.18646 1.17441 0.81401 0.77311 0.25780 0.81133 0.85895 0.87589 0.05890 -0.04444 -0.09874 1.17442 0.81393 0.73748 0.72992 0.89520 0.78314 0.87648 0.17401 0.02305 0.11080 1.17432 0.81412 0.75106 0.52674 0.86558 0.87642 0.89357 0.17350 0.01920 0.22185 1.17436 0.81406 0.75240 0.51545 0.85076 0.87779 0.89665 0.15447 -0.02236 0.18529 1.17437 0.81408 0.75229 0.53836 0.83057 0.93117 0.85531 0.10021 0.17563 0.05651 1.17447 0.81402 0.74704 0.65498 0.81243 0.84965 0.88069 0.11314 -0.00106 0.06793 0.51803 0.29436 0.50917 0.23700 0.51420 0.29146 0.51493 0.28867 0.50943 0.23823 0.51356 0.29626 0.51421 0.27958 0.51357 0.29711 0.51420 0.27849 0.51269 0.28505 0.51486 0.28325 0.51574 0.21380 0.51302 0.23504 0.50153 0.20593 0.50548 0.24108 0.50865 0.22525 0.51169 0.23432 0.50727 0.19326 0.50654 0.20955 0.51032 0.22793</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 N N 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.011992 -0.045881 -0.284296 -0.261331 -0.130750 -0.011174 0.005332 -0.425583 -0.429001 -0.395393 -0.395949 -0.391530 -0.425762 0.224620 -0.413715 -0.521407 -0.144812 0.518770 -0.318444 -0.316354 -0.198852 -0.228500 -0.113290 0.187620 0.253827 0.194342 0.196397 0.252343 0.190186 0.206210 0.189326 0.207306 0.202256 0.201889 0.270462 0.251938 0.292542 0.253438 0.266104 0.253986 0.299472 0.283910 0.261743</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">1.02593584e+00 -8.87384320e-01 1.00780704e+00</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">2.6077 -2.2555 2.5616</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2952</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.0663 -168.8480 -161.0455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0738 0.8263 17.6989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5870 -9.1948 -1.3922 -6.0738 0.8263 17.6989</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">119.4938 -183.4716 182.3242 1.4496 -32.8904 69.6247 -10.4927 -60.3285 140.2463 39.2248</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8521.3089 -3854.0055 -2304.6898 -27.9753 -847.2613 -44.3097 757.0050 -800.8122 611.2180 -2065.4654 -1760.7694 -1172.7229 132.2822 -182.9496 -82.7506</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">-1838.4804482</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.04E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.82E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.8711529,-6.8360895,-1.0350634,-4.5156929,0.6143034,13.1586969</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C17H20Cl2N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0259358 -0.8873843 1.007807</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.62351239"
                        y3="2.72538417"
                        z3="-1.90606366">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008935 0.000013193 0.000015448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017230 0.000008122 0.000016609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005944 -0.000037719 -0.000027474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000041513 0.000007135 -0.000001631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000304 -0.000003440 -0.000012199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011914 0.000005248 0.000037621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008912 0.000000245 -0.000015157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000012431 -0.000035245 -0.000011339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015996 0.000008789 -0.000015548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008180 0.000003993 -0.000019783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014107 -0.000014293 -0.000007417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004641 -0.000002939 -0.000021906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016387 0.000013147 0.000050649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000052432 0.000047355 0.000039390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008440 -0.000014473 0.000027568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000021701 -0.000046770 -0.000008839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009509 -0.000004521 -0.000066947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021280 0.000015243 0.000030069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006383 0.000003718 0.000016002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005301 0.000001988 0.000021994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004188 0.000008411 0.000014661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001457 0.000015851 0.000015025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005778 0.000022319 0.000017374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000177 0.000001512 -0.000004443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017629 -0.000011250 -0.000003806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009016 -0.000005250 -0.000015936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001877 -0.000001158 -0.000001120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012960 -0.000002977 0.000015370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002055 -0.000013566 -0.000020295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001166 -0.000003831 -0.000017381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000007696 0.000001916 -0.000020201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000012142 0.000005427 -0.000015282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002027 -0.000005687 -0.000014758</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000017836 -0.000035896 -0.000010420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000005410 0.000001899 0.000012571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000013458 0.000010764 -0.000030306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000009568 -0.000011973 0.000002315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000005410 0.000008637 -0.000012960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000004031 0.000009798 0.000017584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000009325 0.000012618 0.000019687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000253 0.000004941 0.000010650</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-5.0700843"
                        y3="-2.26251445"
                        z3="-1.91119803"/>
                  <atom elementType="O"
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                        x3="0.69638751"
                        y3="-0.65394032"
                        z3="2.21265787"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.21193055"
                        y3="1.71827307"
                        z3="0.48371471"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.69146118"
                        y3="0.7420859"
                        z3="0.61840449"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.7601119"
                        y3="4.07455605"
                        z3="-3.00561462"/>
                  <atom elementType="C"
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                        x3="2.81266216"
                        y3="-0.22473253"
                        z3="0.35231146"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.71867125"
                        y3="-0.44235336"
                        z3="1.59235233"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.31100322"
                        y3="-1.57105225"
                        z3="-0.2302604"/>
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                        x3="4.91149678"
                        y3="-1.36099161"
                        z3="1.22920636"/>
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                        y3="-2.481181"
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                        id="a12"
                        x3="4.42849534"
                        y3="-2.70746697"
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                        x3="1.74294992"
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                        z3="-0.13042745"/>
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                        x3="0.69796092"
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                        z3="-2.39655801"/>
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                        z3="-0.01552164"/>
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                        y3="-1.53626253"
                        z3="2.13077549"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.10217239"
                        y3="-2.01870133"
                        z3="-1.40539291"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.13831574"
                        y3="-3.44939206"
                        z3="-0.97195433"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.86731827"
                        y3="-3.26588999"
                        z3="1.41508046"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.2970604"
                        y3="-3.33214092"
                        z3="0.35487896"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.08471476"
                        y3="2.76626775"
                        z3="0.3306285"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.77719001"
                        y3="2.40518788"
                        z3="-0.08672084"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.24622846"
                        y3="1.58353299"
                        z3="-1.66657444"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.88837845"
                        y3="1.0137106"
                        z3="-2.08672689"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.13359923"
                        y3="0.98318483"
                        z3="2.48740027"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.11670406"
                        y3="2.40257131"
                        z3="2.07000892"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.64569603"
                        y3="-0.87847873"
                        z3="1.4025972"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.32183785"
                        y3="0.47650186"
                        z3="-2.62849095"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.27463722"
                        y3="-2.47119858"
                        z3="0.39925205"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">335.10009999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20Cl2N2O2/c18-13-7-8-16(15(19)11-13)23-12-17(22)21(10-4-9-20)14-5-2-1-3-6-14/h7-8,11,14H,1-6,10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,15,8,9,22,20,17,13,21,16,23,7,19,18,14,2,1,6,5,3,4/E:(2,3)(5,6)/CRV:7.3,8.3,9.2,11.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:43ClClO1ONN1CCCCCCCC3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5;s3s5;s13;s4s14;s6s15;s4;s1s18;s18;s19;s20;s2s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295422</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H20Cl2N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.62351"
                        y3="2.72538"
                        z3="-1.90606"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.07008"
                        y3="-2.26251"
                        z3="-1.9112"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.69639"
                        y3="-0.65394"
                        z3="2.21266"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.21193"
                        y3="1.71827"
                        z3="0.48372"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.69146"
                        y3="0.74209"
                        z3="0.6184"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.76011"
                        y3="4.07456"
                        z3="-3.00562"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.81266"
                        y3="-0.22473"
                        z3="0.35231"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.71867"
                        y3="-0.44235"
                        z3="1.59235"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.3110"
                        y3="-1.57105"
                        z3="-0.23026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.9115"
                        y3="-1.36099"
                        z3="1.22921"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.51103"
                        y3="-2.48118"
                        z3="-0.58702"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.42849"
                        y3="-2.70747"
                        z3="0.63865"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74295"
                        y3="2.0157"
                        z3="-0.13043"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.69796"
                        y3="0.42074"
                        z3="1.52579"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.31897"
                        y3="1.84061"
                        z3="-1.62254"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.4669"
                        y3="1.41664"
                        z3="1.72187"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.55445"
                        y3="3.06928"
                        z3="-2.39656"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.07756"
                        y3="0.73238"
                        z3="-0.01552"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.83572"
                        y3="1.08263"
                        z3="-1.16367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.24054"
                        y3="-0.56134"
                        z3="0.54041"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.74622"
                        y3="0.18492"
                        z3="-1.74671"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.15391"
                        y3="-1.47426"
                        z3="-0.03277"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.89467"
                        y3="-1.08997"
                        z3="-1.16414"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.43439"
                        y3="0.26407"
                        z3="-0.42768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1174"
                        y3="-0.9024"
                        z3="2.39607"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.08354"
                        y3="0.53544"
                        z3="1.9634"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.68809"
                        y3="-1.38393"
                        z3="-1.1271"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.67137"
                        y3="-2.06964"
                        z3="0.51889"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.56429"
                        y3="-0.85112"
                        z3="0.48979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.52881"
                        y3="-1.53626"
                        z3="2.13077"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.10217"
                        y3="-2.0187"
                        z3="-1.40539"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.13832"
                        y3="-3.44939"
                        z3="-0.97195"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.86732"
                        y3="-3.26589"
                        z3="1.41508"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.29706"
                        y3="-3.33214"
                        z3="0.35488"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.08472"
                        y3="2.76627"
                        z3="0.33063"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.77719"
                        y3="2.40519"
                        z3="-0.08672"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.24623"
                        y3="1.58353"
                        z3="-1.66657"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.88838"
                        y3="1.01371"
                        z3="-2.08673"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.1336"
                        y3="0.98319"
                        z3="2.4874"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.1167"
                        y3="2.40257"
                        z3="2.07001"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.6457"
                        y3="-0.87848"
                        z3="1.4026"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.32184"
                        y3="0.4765"
                        z3="-2.62849"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.27464"
                        y3="-2.4712"
                        z3="0.39925"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <formula concise="C17H20Cl2N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">335.10009999999977</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/C17H20Cl2N2O2/c18-13-7-8-16(15(19)11-13)23-12-17(22)21(10-4-9-20)14-5-2-1-3-6-14/h7-8,11,14H,1-6,10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,15,8,9,22,20,17,13,21,16,23,7,19,18,14,2,1,6,5,3,4/E:(2,3)(5,6)/CRV:7.3,8.3,9.2,11.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:43ClClO1ONN1CCCCCCCC3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5;s3s5;s13;s4s14;s6s15;s4;s1s18;s18;s19;s20;s2s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;/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-11868.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=000295422-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295422</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 14 14 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">3 3 0 0 2 2 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 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">0.000400 0.000090 0.068729 0.026220</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.995639e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2198.1184429546</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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="-2.623512"
                                 y3="2.725384"
                                 z3="-1.906064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.070084"
                                 y3="-2.262514"
                                 z3="-1.911198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.696388"
                                 y3="-0.65394"
                                 z3="2.212658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.211931"
                                 y3="1.718273"
                                 z3="0.483715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.691461"
                                 y3="0.742086"
                                 z3="0.618404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.760112"
                                 y3="4.074556"
                                 z3="-3.005615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.812662"
                                 y3="-0.224733"
                                 z3="0.352311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.718671"
                                 y3="-0.442353"
                                 z3="1.592352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.311003"
                                 y3="-1.571052"
                                 z3="-0.23026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.911497"
                                 y3="-1.360992"
                                 z3="1.229206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.511025"
                                 y3="-2.481181"
                                 z3="-0.587021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.428495"
                                 y3="-2.707467"
                                 z3="0.638645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.74295"
                                 y3="2.015701"
                                 z3="-0.130427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.697961"
                                 y3="0.420741"
                                 z3="1.525794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.318968"
                                 y3="1.840613"
                                 z3="-1.622543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.4669"
                                 y3="1.416635"
                                 z3="1.721874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.554452"
                                 y3="3.069279"
                                 z3="-2.396558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.077559"
                                 y3="0.732384"
                                 z3="-0.015522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.835718"
                                 y3="1.082626"
                                 z3="-1.163669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.240542"
                                 y3="-0.561338"
                                 z3="0.540407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.746217"
                                 y3="0.184916"
                                 z3="-1.746712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.153913"
                                 y3="-1.47426"
                                 z3="-0.032771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.894668"
                                 y3="-1.089974"
                                 z3="-1.164142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.434387"
                                 y3="0.264067"
                                 z3="-0.42768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.117403"
                                 y3="-0.9024"
                                 z3="2.396074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.083543"
                                 y3="0.535439"
                                 z3="1.963398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.688094"
                                 y3="-1.38393"
                                 z3="-1.1271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.671371"
                                 y3="-2.069642"
                                 z3="0.51889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.564287"
                                 y3="-0.851116"
                                 z3="0.48979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.528811"
                                 y3="-1.536263"
                                 z3="2.130775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.102172"
                                 y3="-2.018701"
                                 z3="-1.405393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.138316"
                                 y3="-3.449392"
                                 z3="-0.971954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.867318"
                                 y3="-3.26589"
                                 z3="1.41508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.29706"
                                 y3="-3.332141"
                                 z3="0.354879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.084715"
                                 y3="2.766268"
                                 z3="0.330629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.77719"
                                 y3="2.405188"
                                 z3="-0.086721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.246228"
                                 y3="1.583533"
                                 z3="-1.666574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.888378"
                                 y3="1.013711"
                                 z3="-2.086727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.133599"
                                 y3="0.983185"
                                 z3="2.4874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.116704"
                                 y3="2.402571"
                                 z3="2.070009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.645696"
                                 y3="-0.878479"
                                 z3="1.402597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.321838"
                                 y3="0.476502"
                                 z3="-2.628491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.274637"
                                 y3="-2.471199"
                                 z3="0.399252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H20Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">335.10009999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20Cl2N2O2/c18-13-7-8-16(15(19)11-13)23-12-17(22)21(10-4-9-20)14-5-2-1-3-6-14/h7-8,11,14H,1-6,10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,15,8,9,22,20,17,13,21,16,23,7,19,18,14,2,1,6,5,3,4/E:(2,3)(5,6)/CRV:7.3,8.3,9.2,11.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:43ClClO1ONN1CCCCCCCC3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5;s3s5;s13;s4s14;s6s15;s4;s1s18;s18;s19;s20;s2s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.555616 0.000000 6.277375 7.269518 0.000000 2.952605 6.038842 3.501188 0.000000 5.378234 7.819527 2.341090 3.066067 0.000000 4.716507 9.381246 7.121837 5.153691 4.923777 0.000000 6.584484 8.450663 2.850215 4.471005 1.504206 5.555845 0.000000 7.905489 9.634836 3.092530 5.496200 2.541860 6.736447 1.551100 0.000000 6.754045 7.601587 3.068538 4.872421 2.540604 6.314979 1.550363 2.564645 0.000000 9.127143 10.502706 4.385686 6.894491 3.894181 7.576947 2.542664 1.548744 2.989437 0.000000 8.153572 8.685430 4.370262 6.410008 3.892726 7.203678 2.541970 2.991589 1.547794 2.552416 0.000000 9.258629 9.844932 4.541268 7.171163 4.403542 8.148419 2.976050 2.558153 2.555427 1.547594 1.547648 0.000000 4.766815 8.239642 3.703015 3.032648 1.478342 3.536366 2.529202 3.593532 3.632829 4.826007 4.853505 5.487435 0.000000 5.302944 7.230706 1.275431 2.533220 1.383352 5.917110 2.503130 3.142300 3.106907 4.584367 4.560534 4.948697 2.525662 0.000000 4.050476 7.598616 4.617268 3.294957 2.523362 2.664207 3.224411 4.615849 3.816025 5.593658 4.955333 5.955431 1.561034 3.509090 0.000000 4.418793 6.922763 2.425157 1.476176 2.516185 5.862873 3.914757 4.581661 4.522593 6.073309 6.028918 6.492033 2.945053 1.545042 3.814998 0.000000 4.220691 8.517515 5.986945 4.215930 3.811115 1.193243 4.471005 5.738188 5.176668 6.636506 6.157127 7.130454 2.506174 4.809696 1.471113 4.876328 0.000000 2.800761 4.638772 3.818568 1.403754 3.821972 5.902414 4.996562 6.128748 4.960988 7.401248 6.471930 7.388454 4.031922 3.190029 3.917535 2.465962 4.931725 0.000000 1.815168 4.091595 5.185655 2.398876 4.877202 5.784986 5.992627 7.271948 5.865322 8.468557 7.301670 8.389394 4.785647 4.489787 4.248120 3.748229 4.973972 1.419759 0.000000 4.115146 4.112259 3.380911 2.501576 4.143144 7.076088 5.067894 6.052517 4.725464 7.229492 6.167448 7.006538 4.791592 3.251195 4.808101 2.907584 6.017402 1.417511 2.441460 0.000000 2.782056 2.787399 6.009745 3.707910 5.955884 6.858119 6.898739 8.201669 6.486368 9.284500 7.817961 8.993427 6.007920 5.524095 5.330370 4.929720 6.069509 2.466001 1.405287 2.838110 0.000000 4.628991 2.796702 4.532074 3.772309 5.367855 7.985913 6.108160 7.137105 5.469340 8.164328 6.763319 7.711323 6.014036 4.566956 5.789855 4.319270 6.957006 2.455222 2.813866 1.412872 2.457902 0.000000 4.089406 1.820589 5.715829 4.218858 6.143187 7.876543 6.930840 8.122845 6.293959 9.129628 7.557302 8.668412 6.518936 5.532654 5.998372 5.134371 6.964994 2.818191 2.416933 2.433326 1.409528 1.405843 0.000000 6.703868 8.995024 3.912897 4.953143 2.088201 4.895791 1.110790 2.158790 2.160701 2.750989 2.750936 3.309881 2.453067 3.365804 2.896238 4.600982 3.908945 5.547138 6.365998 5.815781 7.301177 6.825206 7.489383 0.000000 8.039111 9.350799 2.440633 5.410007 2.810295 7.469309 2.174642 1.104145 2.827544 2.188758 3.397991 2.840033 4.097272 2.891676 5.187270 4.322002 6.417661 5.956169 7.214690 5.680440 8.090378 6.749497 7.866350 3.071597 0.000000 8.046936 10.326177 3.598551 5.624109 2.752048 6.527999 2.188287 1.107648 3.520133 2.195677 3.991542 3.520000 3.471837 3.415672 4.712253 4.641268 5.641442 6.474109 7.612761 6.574335 8.671385 7.772024 8.722117 2.492449 1.785502 0.000000 6.006929 6.860007 3.559543 4.541865 2.750771 5.773134 2.190216 3.522106 1.107859 3.992873 2.195159 3.518438 3.543142 3.357834 3.283199 4.539143 4.632543 4.460329 5.152680 4.346426 5.690073 4.964952 5.590618 2.500924 3.832434 4.355839 0.000000 6.878859 7.168664 2.413225 4.760564 2.813560 7.083868 2.175772 2.826982 1.104059 3.391924 2.185573 2.832471 4.137241 2.857165 4.472138 4.263039 5.909485 4.710777 5.751665 4.192673 6.290170 4.893074 5.896875 3.074153 2.641455 3.832965 1.783189 0.000000 9.250488 10.993027 5.167552 7.246994 4.189703 7.138056 2.825367 2.188385 3.408905 1.110335 2.834170 2.181335 4.817253 5.135373 5.452531 6.560179 6.307082 7.820526 8.776866 7.810371 9.631240 8.756049 9.605435 2.573297 3.102223 2.507321 4.233568 4.079270 0.000000 10.045799 11.366686 4.912994 7.664360 4.712048 8.489222 3.501501 2.182463 3.991239 1.106627 3.514363 2.192913 5.662352 5.247188 6.573695 6.695921 7.583092 8.222543 9.363615 7.990156 10.199191 8.948434 9.992878 3.764770 2.507400 2.531554 5.038657 4.214559 1.778628 0.000000 8.245716 9.189427 5.152886 6.765604 4.186792 6.721141 2.823239 3.408581 2.188519 2.833496 1.110439 2.181508 4.844364 5.111887 4.763159 6.515961 5.775883 6.905743 7.603353 6.792648 8.159022 7.404814 8.054203 2.571554 4.082530 4.227615 2.511604 3.100686 2.663222 3.843505 0.000000 8.497004 8.346777 4.890738 6.910020 4.710745 7.914861 3.501165 3.994341 2.182365 3.514355 1.106579 2.192953 5.702846 5.212678 5.631824 6.628160 6.857929 6.753322 7.501002 6.289690 7.823378 6.661483 7.420691 3.764793 4.222703 5.038712 2.528507 2.505644 3.843575 4.359066 1.778697 0.000000 9.436961 9.588954 4.184879 7.176914 4.629570 8.824115 3.389751 2.832999 2.828734 2.180251 2.179707 1.108877 5.898876 4.862955 6.465107 6.387927 7.746761 7.305777 8.395846 6.736884 8.937052 7.389445 8.463771 4.005470 2.666610 3.846753 3.841025 2.656379 3.093057 2.502876 3.092847 2.502608 0.000000 10.224526 10.665687 5.638288 8.239554 5.446936 8.869165 3.978470 3.517602 3.515730 2.190556 2.191171 1.106863 6.439459 6.050362 6.818563 7.592284 7.909216 8.428675 9.377539 8.032883 9.928103 8.661463 9.582411 4.124883 3.849808 4.360978 4.360782 3.842711 2.499019 2.536275 2.500288 2.536614 1.781173 0.000000 4.330752 8.258086 3.923092 2.529093 2.132667 3.646684 3.454325 4.338769 4.542106 5.699647 5.853613 6.421644 1.099635 2.660732 2.174073 2.482857 2.783885 3.775776 4.520771 4.708960 5.858040 6.006672 6.472959 3.515253 4.675148 4.078664 4.439953 4.875001 5.759980 6.442227 5.917326 6.674461 6.730962 7.411817 0.000000 5.707899 9.311062 4.356047 4.087828 2.107586 3.513001 2.666551 3.437174 4.006048 4.524494 4.966429 5.421458 1.106012 3.295668 2.191781 3.843484 2.696563 5.135361 5.866321 5.862696 7.088019 7.087384 7.608593 2.265515 4.149717 3.066840 4.077491 4.649054 4.324788 5.293746 4.802631 5.932129 5.966985 6.281855 1.780177 0.000000 3.097836 6.566208 4.500819 2.601562 2.831582 3.207814 3.732600 5.175198 4.034563 6.230610 5.324118 6.420130 2.187851 3.427442 1.103993 3.466697 2.109921 2.974964 3.162627 3.956673 4.231095 4.855962 4.954503 3.666089 5.561350 5.385182 3.343030 4.489206 6.233713 7.215169 5.283239 5.846110 6.791597 7.332191 2.467943 3.094644 0.000000 4.829039 7.693156 4.763046 4.088459 2.725856 3.198371 2.887378 4.359555 3.210309 5.076798 4.134776 5.265645 2.202781 3.849547 1.106102 4.496123 2.105436 4.483045 4.813924 5.141069 5.705363 5.986103 6.222562 2.388419 5.027672 4.631523 2.590305 4.042697 4.860898 6.127189 3.815838 4.767007 5.873146 6.038790 3.092077 2.593496 1.788262 0.000000 4.955565 6.736330 2.470731 2.135707 3.395915 6.935658 4.646574 5.135932 5.076917 6.604650 6.559453 6.926449 4.024132 2.143745 4.862294 1.103810 5.952348 2.686742 4.029566 2.720598 5.038920 4.058567 5.025460 5.466381 4.651321 5.262473 5.160406 4.589405 7.226118 7.131795 7.181814 7.061454 6.649337 8.032625 3.570989 4.893104 4.418126 5.482327 0.000000 4.711417 7.883464 3.166027 2.045511 2.851987 5.663915 4.293530 4.799151 5.193715 6.336731 6.638619 6.987140 2.906871 2.210769 4.001486 1.102681 4.815338 3.314199 4.426281 3.954128 5.714781 5.355011 6.077056 4.839617 4.635580 4.597785 5.274125 5.060027 6.734778 6.884036 7.030290 7.354874 6.959369 8.070776 2.145024 3.609171 3.842473 4.819517 1.795257 0.000000 4.989107 4.962179 2.488368 2.788479 3.791808 7.454154 4.626818 5.385410 4.336052 6.577208 5.754911 6.389414 4.712681 2.682513 5.033306 2.599817 6.345023 2.189166 3.442064 1.094437 3.932066 2.165630 3.419175 5.519291 4.865663 5.927718 4.215330 3.633558 7.267587 7.241303 6.497915 5.927466 6.007763 7.437744 4.678508 5.706352 4.365855 5.314644 2.214686 3.680835 0.000000 2.909241 2.928582 7.063796 4.571580 6.839052 7.076604 7.763891 9.127409 7.344288 10.174118 8.617960 9.868139 6.737293 6.516101 5.889942 5.888130 6.427058 3.453965 2.172934 3.930753 1.092656 3.450693 2.186467 8.065217 9.082397 9.578066 6.467972 7.232386 10.450919 11.123719 8.870510 8.591313 9.870068 10.767054 6.574970 7.783099 4.797711 6.256907 6.049292 6.593087 5.024677 0.000000 5.722143 2.933489 4.728627 4.670500 5.919067 8.932453 6.488761 7.378757 5.692620 8.302661 6.856970 7.710472 6.751963 5.041225 6.616690 4.974733 7.863431 3.444993 3.907051 2.176430 3.447100 1.093209 2.176332 7.292222 6.877980 8.101187 5.304772 4.963724 8.986626 9.020697 7.607812 6.630463 7.257476 8.614939 6.814669 7.787164 5.753693 6.706818 4.569155 6.042980 2.489359 4.353481 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20Cl2N2O2</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="-3.003168"
                                 y3="2.485108"
                                 z3="-0.070029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.998217"
                                 y3="-2.595487"
                                 z3="-1.105496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.511083"
                                 y3="-1.404665"
                                 z3="1.903964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.948576"
                                 y3="1.053014"
                                 z3="1.493824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.952523"
                                 y3="0.524888"
                                 z3="0.653899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.832851"
                                 y3="4.73374"
                                 z3="-1.642942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.032741"
                                 y3="-0.144863"
                                 z3="-0.150587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.243823"
                                 y3="-0.573665"
                                 z3="0.718506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.495637"
                                 y3="-1.324503"
                                 z3="-1.00123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.364221"
                                 y3="-1.159103"
                                 z3="-0.176245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.624008"
                                 y3="-1.902664"
                                 z3="-1.889021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.843008"
                                 y3="-2.333793"
                                 z3="-1.038502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.714654"
                                 y3="1.953329"
                                 z3="0.356463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.255727"
                                 y3="-0.189702"
                                 z3="1.611761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.93045"
                                 y3="2.155683"
                                 z3="-0.978042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.113128"
                                 y3="0.521254"
                                 z3="2.370814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.86642"
                                 y3="3.576396"
                                 z3="-1.354402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.840518"
                                 y3="0.135714"
                                 z3="0.916305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.894936"
                                 y3="0.685455"
                                 z3="0.140609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.758785"
                                 y3="-1.272646"
                                 z3="1.054791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.858303"
                                 y3="-0.130947"
                                 z3="-0.476029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.721244"
                                 y3="-2.106712"
                                 z3="0.443063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.757005"
                                 y3="-1.527028"
                                 z3="-0.310302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.392659"
                                 y3="0.63569"
                                 z3="-0.854185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.907698"
                                 y3="-1.330832"
                                 z3="1.448474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.620857"
                                 y3="0.298199"
                                 z3="1.288227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.648727"
                                 y3="-0.981431"
                                 z3="-1.627647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.111155"
                                 y3="-2.108075"
                                 z3="-0.325112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.763088"
                                 y3="-0.365706"
                                 z3="-0.842781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.206116"
                                 y3="-1.493171"
                                 z3="0.459549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.946397"
                                 y3="-1.140475"
                                 z3="-2.629432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.235117"
                                 y3="-2.762626"
                                 z3="-2.466729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.545505"
                                 y3="-3.170104"
                                 z3="-0.37391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.650588"
                                 y3="-2.712662"
                                 z3="-1.693803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.146625"
                                 y3="2.431428"
                                 z3="1.167611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.693503"
                                 y3="2.463541"
                                 z3="0.287174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.095151"
                                 y3="1.765013"
                                 z3="-0.858376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.417684"
                                 y3="1.593033"
                                 z3="-1.796265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.29787"
                                 y3="-0.209501"
                                 z3="3.088779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.469473"
                                 y3="1.405248"
                                 z3="2.925321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.938491"
                                 y3="-1.732841"
                                 z3="1.614373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.663338"
                                 y3="0.313618"
                                 z3="-1.066094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.652628"
                                 y3="-3.192311"
                                 z3="0.552023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                        </bondArray>
                        <formula concise="C17H20Cl2N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">335.10009999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20Cl2N2O2/c18-13-7-8-16(15(19)11-13)23-12-17(22)21(10-4-9-20)14-5-2-1-3-6-14/h7-8,11,14H,1-6,10,12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,15,8,9,22,20,17,13,21,16,23,7,19,18,14,2,1,6,5,3,4/E:(2,3)(5,6)/CRV:7.3,8.3,9.2,11.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:43ClClO1ONN1CCCCCCCC3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5;s3s5;s13;s4s14;s6s15;s4;s1s18;s18;s19;s20;s2s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2698349 0.1299025 0.1047875</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= 17391 NPrTT= 86446 LenC2= 14768 LenP2D= 45462.</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= 286 RedAO= T EigKep= 5.81D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 263 264 266 266 267 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">-1838.05138644279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1837.29835898797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.753027454824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.10387918404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.805520196066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.33385978912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229980605086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.40946367706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075603887938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.47038835668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060924679618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.47875567231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008367315635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48006709055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001311418234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48027780662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210716070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48030427246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026465845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038525212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080979661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038443997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000812151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038574991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001309936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038590598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038603602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038605255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038605330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038605338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1838.48038605346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</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">-1838.48038605</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.831268406895e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.720058691623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.852191455720e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=854290097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267928 IEndB=      267928 NGot=   939524096 MDV=    97053808</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053808 LenY=    96971571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 939523376 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=854034941.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.79D-14 1.00D-09 XBig12= 4.35D+02 7.71D+00.</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= 1.79D-14 1.00D-09 XBig12= 2.15D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.18D+00 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.15D-03 3.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.95D-07 3.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.23D-11 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 2.66D-15 6.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 617 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 214.59 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">232.220 9.977 246.872 24.811 -4.032 164.686</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">342.587 26.076 496.171 62.637 -31.112 289.670</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">PT5241.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T21:06:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.71924 -100.71351 -18.82638 -18.75397 -14.05966 -14.02169 -10.02106 -9.99948 -9.98679 -9.98672 -9.98188 -9.97295 -9.95764 -9.95707 -9.95696 -9.94338 -9.93825 -9.93619 -9.90160 -9.90138 -9.90123 -9.90063 -9.89734 -9.19798 -9.19249 -7.02405 -7.01840 -7.01009 -7.00927 -7.00440 -7.00414 -1.00360 -0.96522 -0.88114 -0.84396 -0.83561 -0.80153 -0.76627 -0.76378 -0.74007 -0.71541 -0.69980 -0.68228 -0.67927 -0.65871 -0.63444 -0.58982 -0.57855 -0.55883 -0.55742 -0.52064 -0.51966 -0.49531 -0.48960 -0.47441 -0.45977 -0.45387 -0.44605 -0.44180 -0.43367 -0.42162 -0.41316 -0.40774 -0.40458 -0.39882 -0.39597 -0.38666 -0.38118 -0.36972 -0.36682 -0.36198 -0.35615 -0.35220 -0.34438 -0.33624 -0.33293 -0.31791 -0.31407 -0.31124 -0.30946 -0.30709 -0.30079 -0.29563 -0.28832 -0.28267 -0.28079 -0.27809 -0.27722 -0.27578 -0.24575 -0.22830 -0.22618 -0.21059</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.06974 -0.06471 -0.05567 -0.04508 -0.02383 -0.01689 -0.00763 0.03989 0.05199 0.06193 0.06930 0.07346 0.07475 0.08804 0.09470 0.09917 0.10272 0.10560 0.10975 0.11625 0.12016 0.12813 0.13352 0.13449 0.14019 0.14504 0.14784 0.15571 0.15911 0.16211 0.16791 0.17586 0.18272 0.18440 0.18699 0.19464 0.19611 0.19901 0.20634 0.20745 0.21138 0.21380 0.22002 0.23492 0.24018 0.24706 0.25628 0.26544 0.26836 0.27792 0.28228 0.29098 0.29250 0.29440 0.30534 0.30888 0.31640 0.32265 0.32987 0.33344 0.33794 0.34387 0.34543 0.34749 0.35774 0.36167 0.36499 0.37494 0.38103 0.38322 0.38726 0.39170 0.39674 0.39832 0.40454 0.41230 0.41599 0.42682 0.42876 0.43797 0.45291 0.45901 0.46907 0.47240 0.47717 0.48136 0.48520 0.49174 0.50886 0.50896 0.52684 0.53313 0.54393 0.54882 0.58668 0.58970 0.59438 0.59750 0.62292 0.63359 0.63884 0.64904 0.67011 0.67537 0.67785 0.69474 0.70294 0.70734 0.72318 0.73605 0.75211 0.76313 0.78694 0.81102 0.82420 0.83409 0.84554 0.85385 0.86811 0.87716 0.89424 0.90594 0.91822 0.93073 0.95208 0.95799 0.96075 0.97290 0.98232 0.98844 1.00432 1.00544 1.03042 1.03522 1.06050 1.07110 1.08562 1.10629 1.10696 1.12105 1.12683 1.13948 1.14426 1.17259 1.18058 1.19760 1.20196 1.23948 1.24273 1.25441 1.27655 1.28581 1.30189 1.33141 1.34460 1.38400 1.43384 1.45007 1.49878 1.53870 1.73359 1.80597 5.86309 5.87628 5.89288 5.89777 5.90147 5.91432 8.75971 8.84938 22.22405 22.39792 22.43571 22.48113 22.48730 22.53824 22.55133 22.57321 22.58672 22.59561 22.61451 22.63880 22.66388 22.66434 22.66549 22.68388 22.75296 31.47608 31.51367 41.54422 41.56770 217.65330 217.76042</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 N N 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.011984 -0.045850 -0.284265 -0.261360 -0.130554 -0.011178 0.005140 -0.425385 -0.428710 -0.395454 -0.396039 -0.391543 -0.425521 0.224320 -0.413937 -0.521389 -0.144782 0.518748 -0.318278 -0.316313 -0.198807 -0.228457 -0.113379 0.187591 0.253795 0.194296 0.196387 0.252227 0.190183 0.206240 0.189302 0.207303 0.202253 0.201906 0.270431 0.251912 0.292598 0.253460 0.266108 0.254003 0.299368 0.283891 0.261723</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O O N N 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="23">-0.011984 -0.045850 -0.284265 -0.261360 -0.130554 -0.011178 0.192731 0.022706 0.019903 0.000969 0.000566 0.012617 0.096822 0.224320 0.132121 -0.001278 -0.144782 0.518748 -0.318278 -0.016945 0.085084 0.033266 -0.113379</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">1.31467092e+00 -9.76910920e-01 4.15399814e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.32220316e+02 9.97665306e+00 2.46872042e+02 2.48110500e+01 -4.03246031e+00 1.64685546e+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">-3.8368 0.0004 0.0008 0.0019 5.4828 6.6494 18.1753 22.1867 33.4056</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">18.1499 21.8177 33.3761 42.1145 53.4780 69.5032 83.8130 101.7319 115.3367 130.1918 149.0730 165.8499 168.7720 178.7205 197.9682 220.7699 225.3420 257.5370 307.9959 322.2622 328.9921 347.8462 356.9946 367.7748 382.6463 398.5620 423.1458 441.2470 454.6521 467.8494 475.2760 486.0228 515.2960 545.1716 547.3484 613.1414 622.2411 677.3509 699.3298 710.9819 747.8246 768.8175 790.3474 794.3510 808.3947 816.8225 845.7798 862.9796 890.2500 898.4368 921.5945 942.9821 943.2649 945.4003 972.2426 993.0195 1012.5864 1025.6289 1027.4335 1045.3206 1057.8540 1072.9801 1078.6192 1087.1475 1109.6845 1129.3996 1156.0352 1177.9497 1192.0894 1198.1418 1212.2024 1235.8527 1248.0843 1259.7198 1262.3704 1264.9508 1279.5585 1284.2120 1305.2245 1319.7454 1330.0435 1334.6624 1335.6555 1343.1408 1344.4827 1356.1065 1358.0845 1361.3547 1386.8066 1429.1617 1445.4372 1464.4637 1465.3635 1466.2043 1471.7854 1472.6266 1475.2973 1487.8111 1489.0461 1570.1669 1581.4786 1593.3029 2200.8140 2963.2538 2964.7735 2968.2116 2977.3741 2990.0532 2993.2980 3007.5613 3014.5813 3028.0591 3031.7572 3034.8522 3043.3949 3067.6337 3072.9479 3075.8630 3096.5356 3113.0360 3147.4559 3177.3072 3182.8171</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">10.9882 6.5141 13.0782 6.0258 3.3764 6.1592 4.5532 6.5796 3.3449 4.6548 4.5873 6.0152 7.6241 9.3161 9.1139 3.1081 2.1113 4.3823 2.3677 6.9808 5.0437 2.5033 7.2385 4.1171 7.3308 3.3412 3.3560 3.3514 2.9445 2.7672 4.5285 5.1708 2.1669 4.6177 4.2003 4.7426 5.5928 6.4815 4.3675 6.0990 3.0890 1.2716 1.4407 6.9629 2.6790 1.4071 1.9251 1.3856 1.8449 1.5712 1.7725 2.8316 1.4758 3.9085 5.2667 2.0840 4.1673 2.4270 4.0828 1.8209 1.1496 1.3833 2.5656 2.3942 2.5653 2.6701 1.3285 2.8241 1.5550 1.5661 1.7861 1.5368 1.2998 1.2977 1.4015 1.3955 1.3357 1.2659 1.3031 1.3033 1.3416 1.3059 1.3711 1.4373 1.4459 1.4186 1.4009 4.3035 5.1275 2.0440 1.1317 2.3888 1.0912 1.0887 1.0885 1.0873 1.0890 1.0907 1.1056 7.5139 6.4474 7.5438 12.4438 1.0646 1.0641 1.0827 1.0619 1.0638 1.0645 1.0619 1.0660 1.0580 1.0976 1.0942 1.1036 1.0991 1.0992 1.0979 1.1074 1.0979 1.0911 1.0955 1.0936</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0021 0.0018 0.0086 0.0063 0.0057 0.0175 0.0188 0.0401 0.0262 0.0465 0.0601 0.0975 0.1279 0.1753 0.2104 0.0893 0.0632 0.1713 0.1323 0.4271 0.3216 0.1785 0.5435 0.3281 0.6324 0.3127 0.3540 0.3844 0.3586 0.3569 0.6027 0.7196 0.3390 0.8086 0.7414 1.0505 1.2758 1.7521 1.2585 1.8165 1.0178 0.4428 0.5302 2.5886 1.0315 0.5531 0.8114 0.6080 0.8615 0.7472 0.8870 1.4835 0.7736 2.0582 2.9332 1.2108 2.5175 1.5042 2.5393 1.1723 0.7580 0.9383 1.7586 1.6672 1.8612 2.0067 1.0461 2.3088 1.3020 1.3246 1.5463 1.3829 1.1929 1.2133 1.3159 1.3156 1.2885 1.2301 1.3080 1.3375 1.3984 1.3706 1.4411 1.5277 1.5399 1.5370 1.5223 4.6991 5.8101 2.4597 1.3931 3.0184 1.3805 1.3789 1.3892 1.3893 1.3965 1.4225 1.4443 10.9147 9.5008 11.2833 35.5116 5.5079 5.5108 5.6204 5.5463 5.6034 5.6192 5.6592 5.7076 5.7158 5.9438 5.9378 6.0225 6.0941 6.1158 6.1199 6.2560 6.2688 6.3683 6.5160 6.5271</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.0535 0.1705 0.9340 3.2336 1.7254 0.2489 2.7443 0.3198 4.9118 10.6007 1.1482 0.0650 0.5302 4.4292 2.5643 4.5144 2.6241 0.1996 0.6290 4.1316 0.3266 5.2763 1.8995 3.0358 1.9423 1.1121 2.8247 10.1571 4.2754 2.8435 3.2470 4.9222 12.1310 4.4033 6.8542 29.2528 20.0672 19.8556 2.1181 41.2547 13.1824 9.6435 0.4606 21.4915 3.0757 59.2544 7.0948 19.6624 0.9104 18.2029 0.0822 1.9161 4.4599 12.8997 32.2582 13.4615 9.4642 48.4288 65.9397 0.6051 0.9157 0.4774 2.5946 28.6935 0.0668 27.1978 4.1167 20.6098 0.1063 58.0454 54.9087 61.7531 1.1719 1.5065 20.1638 33.8954 10.1750 18.5463 0.5802 14.1963 1.8205 1.1686 0.6483 15.5272 1.9074 31.1933 35.4550 15.6140 3.6094 25.5274 9.8247 229.9320 12.7157 7.8674 15.5068 11.3272 12.8117 17.7385 26.3347 13.0186 235.0091 4.1104 13.8274 25.1264 36.5750 29.1784 29.2791 54.4359 28.4084 13.7400 20.4412 25.4190 58.9548 50.9046 45.0107 2.1544 46.7317 0.5077 9.7482 10.9962 4.0146 1.4542 0.6111</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">17 17 8 8 7 7 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 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15867">-0.02 0.08 0.22 0.12 0.11 -0.18 0.06 0.01 0.08 0.02 0.02 0.11 -0.03 -0.04 -0.01 -0.30 -0.22 -0.23 -0.02 -0.03 0.00 0.01 0.04 -0.01 0.00 -0.09 0.05 0.01 0.04 0.00 0.01 -0.09 0.06 0.04 -0.01 0.05 -0.10 -0.06 -0.08 0.02 -0.01 0.04 -0.12 -0.17 -0.08 0.04 -0.02 0.06 -0.22 -0.20 -0.16 0.03 0.04 0.06 0.02 0.07 0.09 0.05 0.03 -0.03 0.05 0.09 0.02 0.08 0.05 -0.10 0.08 0.08 -0.08 -0.06 -0.05 -0.04 0.04 0.06 0.03 -0.01 0.07 -0.05 -0.02 -0.14 0.06 0.04 -0.07 0.09 -0.03 0.03 -0.04 0.03 0.09 0.00 -0.03 -0.11 0.02 0.02 -0.12 0.10 0.07 0.00 0.09 0.04 -0.01 0.06 -0.11 -0.05 -0.10 -0.12 -0.02 -0.12 -0.10 -0.23 -0.06 -0.09 -0.19 -0.06 0.05 -0.02 0.06 0.06 -0.03 0.07 0.05 0.01 -0.04 0.04 0.11 0.04 0.10 0.05 -0.17 0.03 -0.01 -0.05 0.20 -0.07 -0.08 -0.02 0.06 0.09 -0.01 0.06 0.07 -0.04 0.03 0.03 0.04 0.06 0.04 -0.10 -0.01 -0.01 -0.07 -0.04 -0.07 -0.17 -0.01 0.02 -0.13 -0.09 -0.12 -0.24 -0.05 -0.02 -0.21 -0.08 -0.08 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                        <array dataType="xsd:double" id="a1.77" size="3">0.000029350 0.000033623 -0.000014023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.78" size="3">-0.000013737 -0.000065394 0.000063869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.79" size="3">0.000096071 0.000098268 -0.000127962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.80" size="3">-0.000034179 0.000051464 -0.000024222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.81" size="3">0.000029824 0.000053625 0.000004887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.82" size="3">-0.000001108 -0.000011921 -0.000030927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.83" size="3">0.000025182 0.000093278 0.000039232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.84" size="3">-0.000014181 -0.000003833 0.000025319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.85" size="3">0.000003344 -0.000005936 0.000016721</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.070084"
                        y3="-2.262514"
                        z3="-1.911198"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.696388"
                        y3="-0.65394"
                        z3="2.212658"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.211931"
                        y3="1.718273"
                        z3="0.483715"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.691461"
                        y3="0.742086"
                        z3="0.618404"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.760112"
                        y3="4.074556"
                        z3="-3.005615"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.812662"
                        y3="-0.224733"
                        z3="0.352311"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.718671"
                        y3="-0.442353"
                        z3="1.592352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.311003"
                        y3="-1.571052"
                        z3="-0.23026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.911497"
                        y3="-1.360992"
                        z3="1.229206"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.511025"
                        y3="-2.481181"
                        z3="-0.587021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.428495"
                        y3="-2.707467"
                        z3="0.638645"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.74295"
                        y3="2.015701"
                        z3="-0.130427"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.697961"
                        y3="0.420741"
                        z3="1.525794"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.318968"
                        y3="1.840613"
                        z3="-1.622543"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.4669"
                        y3="1.416635"
                        z3="1.721874"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.554452"
                        y3="3.069279"
                        z3="-2.396558"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.077559"
                        y3="0.732384"
                        z3="-0.015522"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.835718"
                        y3="1.082626"
                        z3="-1.163669"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.240542"
                        y3="-0.561338"
                        z3="0.540407"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.746217"
                        y3="0.184916"
                        z3="-1.746712"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.153913"
                        y3="-1.47426"
                        z3="-0.032771"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.894668"
                        y3="-1.089974"
                        z3="-1.164142"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.434387"
                        y3="0.264067"
                        z3="-0.42768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.117403"
                        y3="-0.9024"
                        z3="2.396074"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.083543"
                        y3="0.535439"
                        z3="1.963398"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.688094"
                        y3="-1.38393"
                        z3="-1.1271"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.671371"
                        y3="-2.069642"
                        z3="0.51889"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.564287"
                        y3="-0.851116"
                        z3="0.48979"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.528811"
                        y3="-1.536263"
                        z3="2.130775"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.102172"
                        y3="-2.018701"
                        z3="-1.405393"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.138316"
                        y3="-3.449392"
                        z3="-0.971954"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.867318"
                        y3="-3.26589"
                        z3="1.41508"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.29706"
                        y3="-3.332141"
                        z3="0.354879"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.084715"
                        y3="2.766268"
                        z3="0.330629"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.77719"
                        y3="2.405188"
                        z3="-0.086721"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.246228"
                        y3="1.583533"
                        z3="-1.666574"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.888378"
                        y3="1.013711"
                        z3="-2.086727"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.133599"
                        y3="0.983185"
                        z3="2.4874"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.116704"
                        y3="2.402571"
                        z3="2.070009"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.645696"
                        y3="-0.878479"
                        z3="1.402597"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.321838"
                        y3="0.476502"
                        z3="-2.628491"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.274637"
                        y3="-2.471199"
                        z3="0.399252"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">335.10009999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20Cl2N2O2/c18-13-7-8-16(15(19)11-13)23-12-17(22)21(10-4-9-20)14-5-2-1-3-6-14/h7-8,11,14H,1-6,10,12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,15,8,9,22,20,17,13,21,16,23,7,19,18,14,2,1,6,5,3,4/E:(2,3)(5,6)/CRV:7.3,8.3,9.2,11.3,13.3,15.3,16.3,17.3,20.1,22.1/rA:43ClClO1ONN1CCCCCCCC3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5;s3s5;s13;s4s14;s6s15;s4;s1s18;s18;s19;s20;s2s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
