<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134411</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.5110"
                        y3="-4.3896"
                        z3="-2.2701"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.3040"
                        y3="-1.2098"
                        z3="3.9030"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3654"
                        y3="2.7579"
                        z3="-0.9223"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.9754"
                        y3="-2.0267"
                        z3="0.0191"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.4308"
                        y3="-1.2220"
                        z3="-0.0290"/>
                  <atom elementType="N" id="a6" x3="3.4687" y3="0.2728" z3="0.1851"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3001"
                        y3="-0.1038"
                        z3="-0.9624"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0938"
                        y3="0.7437"
                        z3="-0.6570"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.2822"
                        y3="-2.2661"
                        z3="-0.5980"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9726"
                        y3="-0.7605"
                        z3="1.2486"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1841"
                        y3="2.1356"
                        z3="-0.6511"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1236"
                        y3="0.1227"
                        z3="-0.3781"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4770"
                        y3="-3.1280"
                        z3="-1.5582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6314"
                        y3="-1.7546"
                        z3="2.3479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.2507"
                        y3="0.8936"
                        z3="-0.0933"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.9429"
                        y3="2.9067"
                        z3="-0.3666"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.1603"
                        y3="2.2856"
                        z3="-0.0876"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.9038"
                        y3="3.5983"
                        z3="0.0965"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7512"
                        y3="-1.0991"
                        z3="0.2255"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.4133"
                        y3="3.6059"
                        z3="-0.0170"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.1968"
                        y3="-1.3627"
                        z3="0.5651"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.2260"
                        y3="0.4852"
                        z3="-0.9769"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.1560"
                        y3="-0.4500"
                        z3="-1.9932"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1589"
                        y3="-1.8322"
                        z3="-1.0982"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.6801"
                        y3="-2.9322"
                        z3="0.1758"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.0567"
                        y3="-0.5958"
                        z3="1.1841"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.5324"
                        y3="0.2030"
                        z3="1.5365"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.1463"
                        y3="-0.9569"
                        z3="-0.4150"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.0598"
                        y3="-2.5603"
                        z3="-2.3933"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6537"
                        y3="-3.6317"
                        z3="-1.0410"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.0383"
                        y3="-2.7525"
                        z3="2.1703"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.5475"
                        y3="-1.8454"
                        z3="2.4739"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.8902"
                        y3="3.9919"
                        z3="-0.3669"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.0310"
                        y3="2.8989"
                        z3="0.1306"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.2426"
                        y3="0.9039"
                        z3="0.3826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.5155"
                        y3="4.6138"
                        z3="-0.0376"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.6195"
                        y3="3.2388"
                        z3="1.0935"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.7242"
                        y3="3.9564"
                        z3="-1.0067"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.8129"
                        y3="2.5932"
                        z3="0.1021"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.8597"
                        y3="4.2529"
                        z3="0.7432"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.4370"
                        y3="-0.9192"
                        z3="1.5356"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.8419"
                        y3="-0.9297"
                        z3="-0.2046"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.3756"
                        y3="-2.4403"
                        z3="0.6142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 Cl 2 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.0786999999998</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/C15H22Cl2N2O2/c1-3-21-15-5-4-14(18-12(2)20)10-13(15)11-19(8-6-16)9-7-17/h4-5,10,18H,3,6-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,17,16,13,14,9,10,12,7,19,8,15,11,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,20.1/rA:43ClClOO1NNCC3CCC3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s3s8;s8;s1s9;s2s10;s6s12;s11;s15s16;s3;s4s6;s18;s19;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s16;s17;s6;s18;s18;s20;s20;s20;s21;s21;s21;/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-7027.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=000134411.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134411</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 1 1 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 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 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 1 1 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 14 11 18 19 7 9 10 15 19 35 8 22 23 11 12 13 24 25 14 26 27 16 15 28 29 30 31 32 17 17 33 34 20 36 37 21 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7798 1.7798 1.3625 1.4262 1.2267 1.4624 1.4625 1.4625 1.3951 1.4013 1.0179 1.5056 1.0975 1.0969 1.3948 1.3948 1.5209 1.0987 1.0958 1.5209 1.0984 1.0977 1.3949 1.3949 1.0805 1.0926 1.095 1.0922 1.095 1.3949 1.3949 1.0865 1.0871 1.5138 1.0954 1.0973 1.5082 1.095 1.0952 1.0935 1.0937 1.0937 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 7 7 9 15 15 19 5 5 5 8 8 22 7 7 11 5 5 5 13 13 24 5 5 5 14 14 26 3 3 8 8 8 15 1 1 1 9 9 29 2 2 2 10 10 31 6 6 12 11 11 17 15 15 16 3 3 3 20 20 36 4 4 6 18 18 18 38 38 39 19 19 19 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">18 9 10 10 19 35 35 8 22 23 22 23 23 11 12 12 13 24 25 24 25 25 14 26 27 26 27 27 8 16 16 15 28 28 9 29 30 29 30 30 10 31 32 31 32 32 12 17 17 17 33 33 16 34 34 20 36 37 36 37 37 6 21 21 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">117.0172 110.4624 110.4506 110.4571 128.1269 115.2501 116.6229 111.8733 110.084 111.7286 112.12 105.2502 105.5339 120.7117 119.2921 119.9963 109.9991 111.0837 111.7543 111.0285 107.0721 105.7719 110.0025 111.2019 110.9488 111.2146 107.1081 106.2347 120.7356 119.251 120.0134 120.0008 117.1533 122.8341 110.2829 106.5248 107.4379 112.9701 111.1332 108.2359 110.2854 106.3179 107.3936 113.3335 111.0664 108.1635 120.0162 119.9864 119.9973 119.9871 120.8581 119.1527 120.0051 120.7884 119.2064 109.0161 108.9649 110.9886 109.8545 109.1551 108.8504 127.4417 120.79 111.7681 110.6403 110.5511 110.9722 106.8986 108.847 108.8176 109.8424 109.7375 109.822 109.5364 108.8966 108.9859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">18 18 11 11 11 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 19 19 35 35 15 15 35 35 5 5 22 22 23 23 7 7 12 12 7 7 11 11 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 8 8 8 8 28 28 6 6 12 12 11 11 33 33 3 3 3 36 36 36 37 37 37 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">11 11 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 19 19 19 19 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">8 16 20 36 37 8 22 23 8 22 23 13 24 25 13 24 25 14 26 27 14 26 27 12 17 12 17 4 21 4 21 11 12 11 12 11 12 3 16 3 16 15 28 15 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 17 33 17 33 6 17 6 17 16 34 16 34 15 34 15 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">120.0382 -60.02 -150.6015 89.5115 -30.3401 -160.0001 74.6326 -42.2827 77.5012 -47.8661 -164.7814 81.0796 -42.2583 -160.1302 -156.4255 80.2366 -37.6353 -158.9218 77.4186 -40.5899 78.5765 -45.0832 -163.0916 -0.032 -179.9939 179.9935 0.0315 0.1734 179.9945 -179.8524 -0.0312 -135.0085 44.9976 -10.7717 169.2345 103.4617 -76.5321 -0.0394 -179.9809 179.9543 0.0129 179.9939 1.211 0.0 -178.7828 -179.3258 -60.2482 61.6373 -55.9557 63.122 -174.9925 59.0487 178.1264 -59.9881 -179.3301 -60.274 61.7293 -55.6779 63.3782 -174.6185 59.9965 179.0526 -58.9442 -179.9599 -0.4877 -0.0176 179.4546 -179.9701 -0.0082 -1.2591 178.7028 179.9654 0.0908 0.0035 -179.8711 0.0094 179.886 -179.4718 0.4048 -58.3155 59.9103 -179.2511 61.02 179.2457 -59.9157 -179.6998 -61.4741 59.3646 -121.4028 118.1214 -1.6631 58.7625 -61.7133 178.5023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">223</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= 15931 NPrTT= 78320 LenC2= 13650 LenP2D= 41746.</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= 270 RedAO= T EigKep= 3.22D-04 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 31 out of a maximum of 223</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">0.00034 0.00176 0.00354 0.00484 0.00515 0.00523 0.00888 0.01081 0.01135 0.01208 0.01521 0.01630 0.01694 0.01803 0.02003 0.02066 0.02153 0.02157 0.02161 0.02176 0.02252 0.02346 0.02951 0.03461 0.04573 0.04667 0.04894 0.05336 0.05512 0.05581 0.05646 0.05727 0.05757 0.05778 0.05794 0.05856 0.05902 0.06665 0.06831 0.07336 0.08893 0.09125 0.10220 0.11156 0.12534 0.12757 0.13831 0.14356 0.14988 0.15680 0.15783 0.15903 0.15968 0.15994 0.16009 0.16014 0.16031 0.16042 0.16055 0.16143 0.16377 0.16496 0.19789 0.19899 0.20246 0.21972 0.22158 0.22347 0.22378 0.22420 0.23166 0.23218 0.23686 0.24180 0.24537 0.25013 0.25282 0.25772 0.27706 0.30231 0.30408 0.30799 0.31033 0.31606 0.31832 0.33774 0.33894 0.33919 0.33949 0.34038 0.34059 0.34125 0.34169 0.34204 0.34234 0.34237 0.34254 0.34336 0.34391 0.34450 0.34513 0.34542 0.34692 0.35074 0.35185 0.35672 0.35873 0.37037 0.37202 0.38591 0.41454 0.41542 0.43061 0.44718 0.45489 0.45637 0.46512 0.47124 0.47796 0.49100 0.51476 0.58893 0.90241</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.11099861D-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">0.00131811 0.00000101 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000071 0.00000048 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="213">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="213">3.59139 3.58762 2.66068 2.78981 2.39814 2.79328 2.79130 2.79883 2.70051 2.63405 1.93145 2.88572 2.10634 2.09369 2.69191 2.65654 2.90218 2.10067 2.08790 2.90466 2.10475 2.08566 2.67449 2.68008 2.05783 2.07931 2.07736 2.08046 2.07748 2.67471 2.66565 2.06617 2.07406 2.88419 2.09700 2.09697 2.88644 2.08500 2.08488 2.08846 2.08644 2.08610 2.08524 2.05689 2.00763 2.01491 2.02286 2.24352 2.01223 2.02653 1.98794 1.95395 1.88755 1.89550 1.89425 1.83778 2.08850 2.11410 2.08054 1.90233 1.96107 1.91752 1.91414 1.90518 1.86279 1.92561 1.95917 1.89493 1.91391 1.89497 1.87340 2.01584 2.16940 2.09792 2.11221 2.07306 2.09790 1.91724 1.84030 1.85218 1.96229 1.95566 1.92932 1.89736 1.82984 1.85209 1.96794 1.97011 1.93675 2.13785 2.06361 2.08173 2.09267 2.11320 2.07730 2.10106 2.09976 2.08234 1.86675 1.90821 1.90821 1.94159 1.94317 1.89546 2.16215 2.11780 2.00323 1.93202 1.93256 1.92030 1.89173 1.89296 1.89324 1.99253 1.90152 1.89920 1.89725 1.90005 1.86947 3.11125 -0.03730 -3.11843 1.06059 -1.01238 -2.56611 1.55809 -0.45882 1.28902 -0.86996 -2.88688 1.59013 -0.53523 -2.60622 -2.26832 1.88950 -0.18149 -2.49997 1.64290 -0.42529 1.36148 -0.77883 -2.84703 -0.17871 2.96400 3.01065 -0.12982 0.01523 -3.12780 3.10873 -0.03431 -2.90184 0.24964 -0.71154 2.43995 1.27781 -1.85389 -0.00204 -3.13699 3.12985 -0.00510 -3.13003 0.00623 0.02141 -3.12552 -3.08686 -1.04339 1.14219 -0.93327 1.11019 -2.98741 1.10186 -3.13786 -0.95228 -3.07006 -1.04885 1.16316 -0.90344 1.11776 -2.95341 1.13847 -3.12350 -0.91149 3.13907 0.00361 -0.00978 3.13794 3.12012 -0.02260 -0.01606 3.12440 -3.13531 -0.00158 0.00736 3.14109 0.00860 -3.12521 -3.13899 0.01038 -1.04510 1.05336 -3.13712 1.03765 3.13611 -1.05437 -3.12873 -1.03027 1.06243 -3.11322 1.04567 -0.98704 0.02977 -2.09452 2.15595</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="213">0.00020 0.00016 -0.00009 0.00002 -0.00017 -0.00010 -0.00015 -0.00010 -0.00006 0.00011 0.00003 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00009 -0.00002 0.00002 0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00000 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00009 -0.00008 0.00019 0.00010 -0.00005 0.00009 -0.00004 0.00009 0.00011 -0.00021 0.00011 -0.00013 0.00000 -0.00001 -0.00003 0.00003 0.00007 -0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00006 -0.00010 0.00020 -0.00013 0.00018 -0.00008 0.00009 -0.00003 -0.00006 0.00000 -0.00011 0.00011 -0.00006 -0.00007 -0.00010 0.00009 0.00008 0.00004 0.00006 -0.00002 -0.00005 -0.00011 0.00020 -0.00009 -0.00004 0.00007 -0.00003 0.00003 0.00005 -0.00007 0.00002 0.00001 -0.00003 -0.00006 -0.00012 0.00003 0.00008 -0.00002 0.00009 0.00009 0.00025 -0.00034 0.00007 0.00001 -0.00001 -0.00005 -0.00002 0.00000 -0.00057 0.00007 0.00025 -0.00003 0.00002 0.00032 -0.00132 -0.00140 0.00067 0.00068 0.00062 -0.00087 -0.00117 -0.00112 -0.00117 -0.00148 -0.00142 -0.00069 -0.00072 -0.00067 -0.00035 -0.00038 -0.00032 0.00068 0.00096 0.00099 0.00045 0.00073 0.00076 -0.00094 -0.00092 -0.00088 -0.00086 0.00013 0.00044 0.00007 0.00038 0.00157 0.00171 0.00187 0.00201 0.00186 0.00200 0.00005 0.00013 -0.00009 -0.00001 0.00004 -0.00024 0.00018 -0.00010 0.00043 0.00036 0.00055 0.00043 0.00036 0.00055 0.00045 0.00038 0.00057 -0.00002 -0.00007 -0.00012 -0.00027 -0.00032 -0.00037 -0.00034 -0.00039 -0.00044 -0.00001 -0.00010 -0.00009 -0.00018 -0.00023 -0.00025 0.00006 0.00004 0.00012 0.00001 0.00014 0.00003 0.00002 0.00014 0.00011 0.00023 -0.00006 -0.00007 -0.00007 -0.00020 -0.00021 -0.00021 -0.00004 -0.00006 -0.00006 -0.00034 0.00004 -0.00053 -0.00064 -0.00027 -0.00083</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="213">0.00026 0.00016 -0.00001 0.00013 -0.00019 -0.00009 -0.00010 -0.00007 -0.00004 0.00006 0.00004 -0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00014 -0.00001 0.00001 -0.00003 -0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00005 -0.00007 0.00002 -0.00003 0.00000 -0.00003 -0.00005 -0.00005 0.00013 0.00000 0.00000 -0.00002 0.00011 -0.00014 0.00002 0.00013 -0.00005 0.00001 0.00002 0.00005 0.00003 -0.00009 0.00026 -0.00008 0.00000 -0.00007 -0.00004 -0.00008 -0.00014 0.00011 0.00003 0.00003 0.00001 -0.00013 0.00008 -0.00003 0.00003 -0.00010 -0.00011 0.00020 -0.00015 0.00022 -0.00004 -0.00004 0.00007 -0.00003 -0.00003 -0.00009 0.00012 -0.00008 -0.00014 -0.00014 0.00017 0.00007 0.00009 0.00005 -0.00001 -0.00005 -0.00008 0.00016 -0.00008 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00009 0.00003 0.00000 -0.00002 -0.00003 -0.00010 -0.00003 0.00005 -0.00004 0.00014 0.00009 0.00041 -0.00050 0.00012 -0.00009 0.00006 -0.00005 -0.00002 -0.00002 -0.00089 0.00047 0.00009 -0.00003 -0.00023 0.00070 -0.00070 -0.00078 0.00086 0.00088 0.00079 -0.00004 -0.00008 0.00007 -0.00002 -0.00006 0.00009 -0.00096 -0.00110 -0.00105 -0.00098 -0.00112 -0.00107 0.00045 0.00079 0.00078 0.00050 0.00084 0.00083 -0.00118 -0.00109 -0.00109 -0.00100 0.00050 0.00160 0.00041 0.00151 0.00048 0.00043 0.00051 0.00046 0.00035 0.00030 -0.00005 0.00003 0.00000 0.00007 0.00008 0.00016 0.00004 0.00012 0.00058 0.00046 0.00076 0.00067 0.00055 0.00085 0.00073 0.00061 0.00092 0.00012 0.00009 0.00005 -0.00020 -0.00023 -0.00027 -0.00021 -0.00023 -0.00027 -0.00002 -0.00018 -0.00010 -0.00027 -0.00003 -0.00012 -0.00011 -0.00020 0.00000 -0.00002 0.00009 0.00007 0.00002 0.00004 0.00019 0.00021 -0.00060 -0.00064 -0.00069 -0.00071 -0.00075 -0.00080 -0.00053 -0.00056 -0.00061 0.00131 0.00161 0.00048 0.00024 0.00054 -0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="213">3.59166 3.58778 2.66067 2.78995 2.39795 2.79319 2.79121 2.79876 2.70047 2.63411 1.93149 2.88571 2.10634 2.09365 2.69190 2.65656 2.90204 2.10066 2.08791 2.90463 2.10467 2.08567 2.67447 2.68009 2.05784 2.07929 2.07736 2.08046 2.07743 2.67464 2.66567 2.06614 2.07406 2.88415 2.09696 2.09692 2.88657 2.08499 2.08488 2.08844 2.08655 2.08595 2.08527 2.05703 2.00758 2.01492 2.02288 2.24358 2.01226 2.02645 1.98820 1.95387 1.88755 1.89543 1.89421 1.83770 2.08836 2.11421 2.08057 1.90237 1.96108 1.91739 1.91422 1.90515 1.86281 1.92551 1.95906 1.89513 1.91376 1.89519 1.87336 2.01580 2.16947 2.09789 2.11218 2.07297 2.09802 1.91716 1.84015 1.85204 1.96247 1.95572 1.92940 1.89742 1.82983 1.85204 1.96787 1.97028 1.93666 2.13784 2.06362 2.08172 2.09267 2.11329 2.07721 2.10109 2.09975 2.08231 1.86672 1.90811 1.90818 1.94164 1.94313 1.89559 2.16224 2.11821 2.00273 1.93214 1.93247 1.92036 1.89168 1.89294 1.89321 1.99164 1.90199 1.89928 1.89722 1.89982 1.87017 3.11055 -0.03808 -3.11757 1.06147 -1.01159 -2.56614 1.55801 -0.45875 1.28900 -0.87003 -2.88679 1.58918 -0.53633 -2.60728 -2.26929 1.88838 -0.18256 -2.49951 1.64370 -0.42451 1.36198 -0.77799 -2.84620 -0.17989 2.96291 3.00956 -0.13083 0.01573 -3.12620 3.10914 -0.03279 -2.90136 0.25007 -0.71103 2.44041 1.27816 -1.85359 -0.00210 -3.13697 3.12984 -0.00503 -3.12995 0.00639 0.02144 -3.12540 -3.08628 -1.04294 1.14295 -0.93260 1.11074 -2.98656 1.10260 -3.13725 -0.95136 -3.06995 -1.04877 1.16320 -0.90364 1.11754 -2.95368 1.13827 -3.12374 -0.91177 3.13905 0.00342 -0.00988 3.13767 3.12009 -0.02272 -0.01617 3.12420 -3.13531 -0.00160 0.00745 3.14116 0.00862 -3.12516 -3.13881 0.01059 -1.04570 1.05273 -3.13780 1.03694 3.13536 -1.05517 -3.12926 -1.03083 1.06182 -3.11191 1.04729 -0.98657 0.03001 -2.09398 2.15536</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000131 0.000021 0.005374 0.001318</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">-3.729978e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 17 18 18 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">13 14 11 18 19 7 9 10 15 19 35 8 22 23 11 12 13 24 25 14 26 27 16 15 28 29 30 31 32 17 17 33 34 20 36 37 21 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.9005 1.8985 1.408 1.4763 1.269 1.4781 1.4771 1.4811 1.429 1.3939 1.0221 1.5271 1.1146 1.1079 1.4245 1.4058 1.5358 1.1116 1.1049 1.5371 1.1138 1.1037 1.4153 1.4182 1.089 1.1003 1.0993 1.1009 1.0994 1.4154 1.4106 1.0934 1.0975 1.5262 1.1097 1.1097 1.5274 1.1033 1.1033 1.1052 1.1041 1.1039 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">11 7 7 9 15 15 19 5 5 5 8 8 22 7 7 11 5 5 5 13 13 24 5 5 5 14 14 26 3 3 8 8 8 15 1 1 1 9 9 29 2 2 2 10 10 31 6 6 12 11 11 17 15 15 16 3 3 3 20 20 36 4 4 6 18 18 18 38 38 39 19 19 19 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">18 9 10 10 19 35 35 8 22 23 22 23 23 11 12 12 13 24 25 24 25 25 14 26 27 26 27 27 8 16 16 15 28 28 9 29 30 29 30 30 10 31 32 31 32 32 12 17 17 17 33 33 16 34 34 20 36 37 36 37 37 6 21 21 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">117.8513 115.0288 115.4457 115.9014 128.5445 115.2922 116.1119 113.9007 111.9533 108.1488 108.6042 108.5324 105.297 119.6624 121.129 119.2062 108.9956 112.3609 109.8657 109.6719 109.1588 106.7298 110.3294 112.2521 108.5715 109.659 108.5739 107.3379 115.4993 124.2977 120.2018 121.0205 118.7777 120.2011 109.8495 105.4413 106.1219 112.4311 112.0508 110.5417 108.711 104.8421 106.117 112.7547 112.8793 110.9674 122.4896 118.2362 119.2741 119.9013 121.0774 119.0205 120.3821 120.3072 119.3092 106.9569 109.3326 109.3322 111.245 111.3355 108.6016 123.8823 121.3411 114.7765 110.6967 110.7274 110.0251 108.3881 108.4589 108.4746 114.1636 108.9493 108.8159 108.7046 108.8647 107.1129</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">18 18 11 11 11 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 19 19 35 35 15 15 35 35 5 5 22 22 23 23 7 7 12 12 7 7 11 11 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 8 8 8 8 28 28 6 6 12 12 11 11 33 33 3 3 3 36 36 36 37 37 37 4 4 4 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">11 11 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 19 19 19 19 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">8 16 20 36 37 8 22 23 8 22 23 13 24 25 13 24 25 14 26 27 14 26 27 12 17 12 17 4 21 4 21 11 12 11 12 11 12 3 16 3 16 15 28 15 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 17 33 17 33 6 17 6 17 16 34 16 34 15 34 15 34 38 39 40 38 39 40 38 39 40 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">178.2614 -2.1369 -178.6729 60.7674 -58.0048 -147.027 89.272 -26.2887 73.8556 -49.8453 -165.4061 91.108 -30.6666 -149.3256 -129.9649 108.2604 -10.3985 -143.2375 94.1315 -24.3674 78.0072 -44.6238 -163.1227 -10.2392 169.8249 172.4975 -7.4384 0.8727 -179.2099 178.117 -1.9656 -166.2634 14.3033 -40.7681 139.7986 73.2131 -106.2202 -0.1172 -179.7365 179.3271 -0.2922 -179.3375 0.3568 1.2266 -179.0791 -176.8638 -59.782 65.4425 -53.4725 63.6092 -171.1663 63.1322 -179.7861 -54.5616 -175.9016 -60.095 66.6439 -51.7635 64.0432 -169.2179 65.2298 -178.9636 -52.2247 179.8555 0.2066 -0.5604 179.7906 178.7697 -1.295 -0.9203 179.015 -179.6402 -0.0906 0.4218 179.9713 0.4928 -179.0612 -179.851 0.595 -59.8796 60.3533 -179.7436 59.4528 179.6857 -60.4112 -179.2631 -59.0301 60.8729 -178.3744 59.9126 -56.5535 1.7059 -120.0071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.5110"
                                 y3="-4.3896"
                                 z3="-2.2701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.3040"
                                 y3="-1.2098"
                                 z3="3.9030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3654"
                                 y3="2.7579"
                                 z3="-0.9223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.9754"
                                 y3="-2.0267"
                                 z3="0.0191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.4308"
                                 y3="-1.2220"
                                 z3="-0.0290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.4687" y3="0.2728" z3="0.1851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3001"
                                 y3="-0.1038"
                                 z3="-0.9624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0938"
                                 y3="0.7437"
                                 z3="-0.6570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.2822"
                                 y3="-2.2661"
                                 z3="-0.5980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9726"
                                 y3="-0.7605"
                                 z3="1.2486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1841"
                                 y3="2.1356"
                                 z3="-0.6511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.1236"
                                 y3="0.1227"
                                 z3="-0.3781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4770"
                                 y3="-3.1280"
                                 z3="-1.5582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6314"
                                 y3="-1.7546"
                                 z3="2.3479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.2507"
                                 y3="0.8936"
                                 z3="-0.0933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.9429"
                                 y3="2.9067"
                                 z3="-0.3666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.1603"
                                 y3="2.2856"
                                 z3="-0.0876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.9038"
                                 y3="3.5983"
                                 z3="0.0965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.7512"
                                 y3="-1.0991"
                                 z3="0.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.4133"
                                 y3="3.6059"
                                 z3="-0.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.1968"
                                 y3="-1.3627"
                                 z3="0.5651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.2260"
                                 y3="0.4852"
                                 z3="-0.9769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.1560"
                                 y3="-0.4500"
                                 z3="-1.9932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.1589"
                                 y3="-1.8322"
                                 z3="-1.0982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.6801"
                                 y3="-2.9322"
                                 z3="0.1758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.0567"
                                 y3="-0.5958"
                                 z3="1.1841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.5324"
                                 y3="0.2030"
                                 z3="1.5365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.1463"
                                 y3="-0.9569"
                                 z3="-0.4150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.0598"
                                 y3="-2.5603"
                                 z3="-2.3933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.6537"
                                 y3="-3.6317"
                                 z3="-1.0410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.0383"
                                 y3="-2.7525"
                                 z3="2.1703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.5475"
                                 y3="-1.8454"
                                 z3="2.4739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.8902"
                                 y3="3.9919"
                                 z3="-0.3669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.0310"
                                 y3="2.8989"
                                 z3="0.1306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.2426"
                                 y3="0.9039"
                                 z3="0.3826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.5155"
                                 y3="4.6138"
                                 z3="-0.0376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.6195"
                                 y3="3.2388"
                                 z3="1.0935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.7242"
                                 y3="3.9564"
                                 z3="-1.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.8129"
                                 y3="2.5932"
                                 z3="0.1021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.8597"
                                 y3="4.2529"
                                 z3="0.7432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.4370"
                                 y3="-0.9192"
                                 z3="1.5356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.8419"
                                 y3="-0.9297"
                                 z3="-0.2046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.3756"
                                 y3="-2.4403"
                                 z3="0.6142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.0786999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22Cl2N2O2/c1-3-21-15-5-4-14(18-12(2)20)10-13(15)11-19(8-6-16)9-7-17/h4-5,10,18H,3,6-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,17,16,13,14,9,10,12,7,19,8,15,11,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,20.1/rA:43ClClOO1NNCC3CCC3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s3s8;s8;s1s9;s2s10;s6s12;s11;s15s16;s3;s4s6;s18;s19;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s16;s17;s6;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 6.947024 0.000000 7.363133 6.317209 0.000000 6.397212 6.604852 6.528490 0.000000 4.027785 4.027810 4.079444 4.479336 0.000000 7.970119 7.024596 5.547124 2.357669 5.126926 0.000000 4.641599 5.089516 2.862726 4.789654 1.462426 4.919353 0.000000 5.898789 5.430907 2.396738 4.189536 2.458847 3.690838 1.505551 0.000000 2.712475 4.623337 5.117252 5.299102 1.462459 6.334991 2.402675 3.721757 0.000000 5.083453 2.712478 4.178593 5.253345 1.462461 5.639724 2.402505 3.069824 2.402627 0.000000 7.114342 6.035355 1.362452 5.268430 3.635209 4.184758 2.521364 1.394839 4.876454 3.898075 0.000000 6.095148 5.643741 3.665454 2.864760 2.907757 2.416447 2.503404 1.394808 4.165837 3.607305 2.415859 0.000000 1.779773 5.847061 5.921203 4.850217 2.444059 6.250159 3.087403 4.208974 1.520922 3.705240 5.495444 4.326986 0.000000 5.389141 1.779757 5.579213 5.169135 2.444086 5.899074 3.713891 4.199421 3.059984 1.520892 5.120775 4.306432 4.143390 0.000000 7.438041 6.414047 4.151992 3.010976 4.246568 1.395143 3.789238 2.415969 5.548478 4.730011 2.789616 1.394902 5.675821 5.295576 0.000000 8.293897 6.761466 2.378906 5.349603 4.774368 3.690727 3.801202 2.416123 6.100219 4.955539 1.394871 2.789882 6.610101 5.976893 2.416114 0.000000 8.434610 6.933447 3.653813 4.389955 5.020228 2.416121 4.295215 2.789738 6.380775 5.305188 2.415832 2.416045 6.685782 6.052426 1.394944 1.394872 0.000000 8.353205 6.145521 1.426219 7.446691 4.845077 6.319063 3.897598 3.463034 5.917491 4.509014 2.378185 4.633594 6.939979 5.813479 4.960977 2.965885 4.274808 0.000000 7.501370 7.085316 6.509492 1.226747 5.189701 1.401267 5.283688 4.354164 6.200158 5.824369 5.168975 2.959968 5.884904 5.822941 2.514754 4.927836 3.753024 7.352634 0.000000 8.355754 6.307766 2.394278 8.517216 5.219106 7.649335 4.372787 4.429545 6.008106 4.768942 3.604386 5.731190 7.174257 6.123959 6.280389 4.425786 5.728280 1.513780 8.574724 0.000000 8.752752 8.211392 7.890131 2.381938 6.655662 2.409479 6.791745 5.824165 7.622623 7.227040 6.532330 4.437003 7.222485 7.067975 3.768804 6.098484 4.791288 8.674654 1.508169 9.957894 0.000000 5.051462 5.166482 2.430798 5.861418 2.108409 5.815923 1.097462 2.171505 2.777836 2.562973 2.645623 3.421957 3.735522 4.052721 4.581308 4.034607 4.824098 3.308684 6.299420 3.474170 7.803234 0.000000 4.175302 6.054781 3.388406 4.858374 2.128281 5.162875 1.096890 2.082935 2.552083 3.357456 3.071018 2.851861 2.732023 4.557756 4.125589 4.280028 4.702410 4.616794 5.424442 5.044908 6.909124 1.747102 0.000000 2.886766 5.111774 4.931187 6.238255 2.121759 7.071278 2.541839 4.027997 1.098668 2.839598 4.979234 4.762351 2.172438 3.770263 6.140324 6.310085 6.802314 5.700256 7.073832 5.550373 8.532568 2.501072 2.592896 0.000000 2.852199 4.123122 5.942348 5.729674 2.127787 6.933964 3.346602 4.571077 1.095801 2.523438 5.709324 4.909924 2.119562 2.684126 6.246755 6.892973 7.122099 6.576957 6.687626 6.581907 8.041171 3.635044 3.631633 1.749950 0.000000 5.159671 2.887208 4.306358 6.308005 2.123038 6.658327 2.816943 3.736668 2.562349 1.098435 4.368104 4.520135 4.053110 2.174564 5.658494 5.537958 6.093995 4.483584 6.893455 4.384528 8.312133 2.555102 3.705287 2.597696 2.572404 0.000000 6.044819 2.862113 3.549803 5.253030 2.119372 5.180942 2.528357 2.678315 3.348842 1.097723 3.215346 3.275130 4.547065 2.121407 4.176724 4.130241 4.539929 3.706697 5.597376 4.186989 6.976902 2.622575 3.609275 3.705292 3.605301 1.756632 0.000000 5.347959 5.532961 4.512840 2.162989 2.619297 2.695519 2.648075 2.118597 3.674521 3.540293 3.374798 1.080469 3.591975 3.998194 2.178885 3.869253 3.413091 5.505869 2.686255 6.462778 4.187102 3.710497 2.836943 4.446084 4.346515 4.511399 3.511289 0.000000 2.338268 6.558603 5.526345 4.731516 2.742007 5.931434 2.853000 3.855426 2.191784 4.163643 5.084642 4.003343 1.092580 4.843021 5.308374 6.164934 6.258438 6.696252 5.669122 7.014826 7.023633 3.555458 2.150047 2.571699 3.060058 4.543640 4.827267 3.369190 0.000000 2.352586 5.747367 6.430210 4.107335 2.726661 5.808840 3.587491 4.427761 2.170973 3.901994 5.799508 4.206394 1.095003 3.995503 5.460038 6.764216 6.621330 7.424928 5.236528 7.813247 6.477366 4.407392 3.358899 3.085044 2.464995 4.465665 4.703248 3.284270 1.772436 0.000000 4.756122 2.335117 6.354642 5.503784 2.747436 6.589424 4.168256 4.898788 2.821269 2.195885 5.940697 4.975814 3.789165 1.092206 6.067409 6.881131 6.936051 6.682170 6.327266 6.863247 7.540218 4.519159 4.838873 3.575722 2.102910 2.580908 3.064738 4.477682 4.671279 3.605906 0.000000 5.730080 2.351937 5.778711 4.297643 2.726418 5.084805 3.925269 4.088009 3.552850 2.170087 5.074056 3.847063 4.332074 1.094970 4.682153 5.733427 5.564047 6.093066 4.908267 6.643347 6.072355 4.489664 4.719364 4.424871 3.318189 3.085639 2.458595 3.464698 4.946026 3.944194 1.771296 0.000000 9.243369 7.449338 2.630391 6.381270 5.717165 4.559065 4.682605 3.406350 7.019978 5.778475 2.163502 3.876249 7.597092 6.837461 3.394890 1.086479 2.145372 2.859387 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6.185492 7.564701 8.350915 7.707822 6.997565 2.506510 4.862081 6.862626 0.000000 8.384573 5.305834 2.087889 7.070568 4.603732 5.959205 3.937222 3.408450 5.796919 4.017852 2.514170 4.404575 6.898403 5.148563 4.678344 2.967840 4.073141 1.097304 6.958105 2.141423 8.241053 3.498101 4.832163 5.734836 6.328372 4.096085 3.069188 5.246820 6.789742 7.258969 6.101686 5.376223 2.999754 4.761288 6.349910 1.783488 0.000000 8.527822 7.267169 2.647161 9.040707 5.747296 8.168666 4.729001 4.860405 6.400461 5.513948 3.996758 6.212371 7.452703 6.946127 6.776022 4.826326 6.185762 2.158505 9.108128 1.094996 10.504648 3.780836 5.194728 5.816857 7.066913 5.095850 5.035858 6.943515 7.175588 8.185866 7.612157 7.474415 4.658679 6.931413 8.643947 2.499937 3.058685 0.000000 7.488776 5.584481 2.658341 8.211661 4.499704 7.642830 3.836813 4.222391 5.142565 3.993554 3.734287 5.541028 6.398840 5.357791 6.300323 4.789112 5.984122 2.157526 8.418071 1.095183 9.850797 2.850641 4.550875 4.631695 5.640808 3.451418 3.601561 6.120806 6.353357 7.073656 6.000264 5.999120 4.929044 6.850783 8.235502 3.062742 2.492123 1.759437 0.000000 9.251582 6.499664 3.351186 9.310010 6.039071 8.358117 5.333053 5.334515 6.839933 5.380591 4.465094 6.568801 8.090203 6.605334 7.022935 5.109685 6.387558 2.161543 9.318676 1.093520 10.657714 4.452335 6.075784 6.396117 7.303360 4.934480 4.737862 7.317341 8.006046 8.696478 7.377651 7.152290 4.884874 7.049138 8.774571 2.497032 2.483869 1.780006 1.779832 0.000000 9.470889 8.100130 8.113876 3.096095 7.050272 2.668130 7.231417 6.177579 8.121111 7.416854 6.760934 4.832517 7.890107 7.163798 4.011492 6.201033 4.862333 8.738773 2.142580 10.060562 1.093736 8.185754 7.492678 9.036591 8.472812 8.507119 7.059169 4.713424 7.767746 7.147947 7.722949 6.128009 6.957859 4.726600 2.465704 9.023652 8.202354 10.684678 9.997626 10.668043 0.000000 9.274057 9.127241 8.127648 3.077381 7.280690 2.688857 7.229422 6.183645 8.242677 7.950272 6.775552 4.837355 7.760867 7.940147 4.029085 6.224501 4.889378 8.977155 2.141193 10.308520 1.093655 8.227357 7.238771 9.089963 8.762374 9.012495 7.661249 4.700390 7.421774 7.084715 8.429727 6.988369 6.983396 4.761480 2.502929 9.213556 8.644880 10.771611 10.282026 11.039869 1.786715 0.000000 8.620755 8.444323 8.650040 2.507223 6.944425 3.343846 7.246369 6.455087 7.755106 7.564406 7.310958 5.062917 7.221522 7.250790 4.623899 7.014357 5.758889 9.472189 2.142097 10.686426 1.093436 8.299065 7.309010 8.725812 8.082602 8.650471 7.453733 4.598555 7.104494 6.364871 7.581875 6.236626 7.902820 5.851331 3.538503 9.882936 9.022934 11.240616 10.489371 11.406416 1.779464 1.780388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1950844 0.1682593 0.1320197</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-14.00210 -10.01073 -9.95313 -9.95122 -9.94980 -9.94133 -9.93977 -9.92817 -9.92786 -9.92261 -9.91113 -9.90929 -9.90671 -9.90231 -9.89172 -9.88934 -9.16619 -9.16447 -6.99151 -6.98981 -6.97812 -6.97785 -6.97639 -6.97614 -0.98557 -0.97692 -0.87903 -0.87223 -0.79433 -0.79089 -0.78406 -0.72194 -0.70709 -0.69364 -0.67902 -0.65901 -0.64854 -0.60560 -0.59203 -0.56318 -0.56174 -0.55483 -0.53330 -0.52371 -0.49050 -0.48282 -0.45282 -0.44836 -0.44564 -0.43320 -0.43047 -0.42479 -0.42086 -0.41232 -0.39810 -0.38914 -0.38371 -0.37706 -0.37219 -0.36934 -0.36195 -0.35945 -0.35560 -0.35267 -0.35119 -0.34686 -0.34028 -0.33459 -0.32741 -0.32446 -0.31806 -0.30983 -0.29574 -0.26702 -0.25258 -0.24867 -0.24782 -0.24597 -0.23237 -0.22894 -0.21000 -0.18804 -0.18046</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.04547 -0.04235 0.00171 0.01316 0.02175 0.04237 0.06246 0.07732 0.08123 0.08426 0.09321 0.09510 0.10146 0.11077 0.11477 0.12060 0.12821 0.13280 0.13362 0.13951 0.14283 0.15145 0.15262 0.15871 0.16240 0.16803 0.17315 0.17672 0.17852 0.17953 0.18493 0.18839 0.19662 0.20057 0.20541 0.21235 0.22205 0.22516 0.22875 0.23451 0.24082 0.24429 0.25619 0.25992 0.26625 0.26885 0.27594 0.28080 0.28438 0.28826 0.29830 0.30020 0.30504 0.31294 0.31900 0.32221 0.32570 0.33531 0.34148 0.35393 0.36301 0.36987 0.37412 0.37998 0.38282 0.40192 0.40375 0.40563 0.40902 0.41701 0.42142 0.43103 0.43523 0.43589 0.44794 0.46585 0.47114 0.47692 0.49349 0.50067 0.52360 0.53022 0.53527 0.55272 0.56681 0.57890 0.59133 0.60331 0.60933 0.62283 0.63324 0.65524 0.66513 0.66603 0.70122 0.70592 0.71758 0.71999 0.72502 0.73776 0.75898 0.76476 0.77452 0.80006 0.80858 0.82435 0.83586 0.84662 0.86063 0.87313 0.88552 0.89429 0.90904 0.91150 0.92666 0.94070 0.95495 0.96156 0.96462 0.97173 0.98180 1.00079 1.01760 1.04567 1.05971 1.06899 1.07188 1.07684 1.08444 1.09080 1.09456 1.10429 1.11908 1.12750 1.15228 1.16455 1.17119 1.19415 1.20107 1.21272 1.22895 1.24726 1.25060 1.29701 1.32945 1.37766 1.41648 1.44331 1.46963 1.48628 1.53913 1.69676 1.78706 5.90823 5.91032 5.91133 5.91321 5.92392 5.92617 8.69289 8.71717 22.32666 22.41548 22.49621 22.50129 22.52810 22.56850 22.60021 22.61604 22.62111 22.63409 22.63831 22.66179 22.71791 22.73047 22.82670 31.49820 31.54223 41.54334 41.58162 217.57617 217.60472</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">246.3323 224.4972 -77.3999 52.4180 85.6663 2.4715 75.7878 54.8551 31.9528 6.4461</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4688.2890 -4886.8593 -2445.5348 -285.5293 126.5107 -378.5325 -247.0942 141.4336 -82.0377 -1700.2261 -1338.5415 -1289.8911 -60.9749 -72.1375 -160.7211</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="-2.724166"
                                 y3="-4.075317"
                                 z3="-2.887888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.566896"
                                 y3="-3.121892"
                                 z3="3.74168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.757573"
                                 y3="2.768524"
                                 z3="-0.491975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.662041"
                                 y3="-1.932218"
                                 z3="0.803801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.595694"
                                 y3="-1.423586"
                                 z3="0.097447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.267955"
                                 y3="0.297371"
                                 z3="0.37086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.724972"
                                 y3="-0.013244"
                                 z3="-0.325773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.435437"
                                 y3="0.79362"
                                 z3="-0.191719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.434387"
                                 y3="-2.380522"
                                 z3="-0.652668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.512411"
                                 y3="-1.644114"
                                 z3="1.559645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.480692"
                                 y3="2.214705"
                                 z3="-0.279278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.802612"
                                 y3="0.157601"
                                 z3="0.005587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.634455"
                                 y3="-2.914775"
                                 z3="-1.849858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.54229"
                                 y3="-2.794798"
                                 z3="1.871746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.996952"
                                 y3="0.909847"
                                 z3="0.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.708267"
                                 y3="2.973444"
                                 z3="-0.162215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.940275"
                                 y3="2.321235"
                                 z3="0.053616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.870182"
                                 y3="4.23931"
                                 z3="-0.55186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.548032"
                                 y3="-1.03146"
                                 z3="0.68497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.34748"
                                 y3="4.564751"
                                 z3="-0.754597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.030233"
                                 y3="-1.34424"
                                 z3="0.880717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.534593"
                                 y3="0.515609"
                                 z3="0.228507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.040402"
                                 y3="0.000853"
                                 z3="-1.387759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.382037"
                                 y3="-1.922462"
                                 z3="-1.010235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.716368"
                                 y3="-3.225395"
                                 z3="0.001103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.507488"
                                 y3="-1.860108"
                                 z3="2.010962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.129547"
                                 y3="-0.723405"
                                 z3="2.032746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.831163"
                                 y3="-0.9298"
                                 z3="0.056303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.321806"
                                 y3="-2.114136"
                                 z3="-2.536835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.767453"
                                 y3="-3.511976"
                                 z3="-1.533467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.850793"
                                 y3="-3.747676"
                                 z3="1.414689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.500202"
                                 y3="-2.555816"
                                 z3="1.617428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.690545"
                                 y3="4.064532"
                                 z3="-0.230601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.854079"
                                 y3="2.920053"
                                 z3="0.158425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.070157"
                                 y3="0.929648"
                                 z3="0.334193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.255252"
                                 y3="4.62088"
                                 z3="-1.393091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.486632"
                                 y3="4.675895"
                                 z3="0.393468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.72103"
                                 y3="4.114925"
                                 z3="-1.690257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.951326"
                                 y3="4.176894"
                                 z3="0.083342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.489543"
                                 y3="5.659273"
                                 z3="-0.811451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.694451"
                                 y3="-0.468346"
                                 z3="0.777481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.335483"
                                 y3="-2.108668"
                                 z3="0.14512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.171958"
                                 y3="-1.783317"
                                 z3="1.883093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.0786999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22Cl2N2O2/c1-3-21-15-5-4-14(18-12(2)20)10-13(15)11-19(8-6-16)9-7-17/h4-5,10,18H,3,6-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,17,16,13,14,9,10,12,7,19,8,15,11,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,20.1/rA:43ClClOO1NNCC3CCC3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s3s8;s8;s1s9;s2s10;s6s12;s11;s15s16;s3;s4s6;s18;s19;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s16;s17;s6;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 7.036618 0.000000 7.315249 7.351091 0.000000 6.872603 4.524654 6.580957 0.000000 4.149380 4.150072 4.236438 4.345797 0.000000 8.102182 6.144906 5.666304 2.350668 5.166384 0.000000 4.905432 5.248714 2.786920 4.919785 1.478138 5.050851 0.000000 6.017820 5.551589 2.395505 4.244482 2.519090 3.778606 1.527056 0.000000 2.820020 4.831919 5.195822 5.319386 1.477094 6.382431 2.492816 3.779345 0.000000 5.211492 2.799840 4.872435 4.252101 1.481077 5.294759 2.501942 3.188996 2.507322 0.000000 7.169547 6.682425 1.407970 5.314772 3.823913 4.260422 2.552284 1.424499 5.007240 4.397336 0.000000 6.223179 5.156454 3.690397 2.908946 2.874102 2.496172 2.554930 1.405779 4.165757 3.319729 2.441248 0.000000 1.900483 5.696303 5.844561 5.144628 2.452987 6.267622 3.278705 4.235476 1.535767 3.640630 5.487208 4.338370 0.000000 5.390216 1.898486 6.165602 3.486014 2.477502 5.131485 3.736960 4.140779 3.181874 1.537081 5.452139 3.742722 3.880406 0.000000 7.505420 5.981111 4.237360 2.992559 4.284174 1.429047 3.863317 2.458155 5.576512 4.565440 2.832010 1.418237 5.638183 4.812306 0.000000 8.300357 7.349800 2.496217 5.368048 4.970869 3.741327 3.855867 2.461821 6.227501 5.405372 1.415278 2.822416 6.558018 6.242876 2.452086 0.000000 8.445433 7.036715 3.764547 4.378994 5.150600 2.441189 4.362082 2.835102 6.460884 5.469292 2.446068 2.444974 6.619494 5.970136 1.415396 1.410603 0.000000 8.678671 8.620924 1.476305 7.776029 5.706604 6.541463 4.261035 3.749797 6.644596 6.261080 2.470629 4.910695 7.274702 7.557502 5.150131 2.898731 4.308734 0.000000 7.833955 5.535884 6.631328 1.269042 5.192000 1.393880 5.464699 4.468503 6.276829 5.171894 5.262887 3.068022 6.068805 4.609613 2.543127 4.982092 3.771479 7.659491 0.000000 8.921336 9.329129 2.413133 8.986299 6.297215 7.952431 4.875907 4.797735 7.005779 6.875551 3.737261 6.101157 7.750959 8.302394 6.536683 4.396847 5.800597 1.526246 8.996556 0.000000 9.043886 6.532458 8.054404 2.441304 6.672534 2.461802 6.989990 5.966080 7.690625 6.584608 6.661980 4.571013 7.371613 5.842882 3.850311 6.197539 4.864940 8.991331 1.527438 10.381547 0.000000 5.551977 5.426382 2.489675 5.773026 2.158514 5.808395 1.114629 2.158781 3.028874 2.735175 2.713537 3.363747 4.110642 4.198607 4.549452 4.087757 4.828593 3.862171 6.292861 4.245331 7.817353 0.000000 4.396940 6.183357 2.922743 5.536486 2.105381 5.599939 1.107931 2.152883 2.523198 3.416414 2.926187 3.169970 2.979800 4.548008 4.412693 4.230064 4.827787 4.323450 6.049171 4.789417 7.546465 1.766781 0.000000 2.931409 5.651933 4.991276 6.310444 2.160292 7.145452 2.619059 4.090174 1.111626 3.190182 5.105708 4.782242 2.178002 4.138955 6.187654 6.435808 6.889685 6.361073 7.189817 6.492341 8.641547 2.863011 2.375216 0.000000 3.011428 4.315421 6.090113 5.589626 2.124078 6.954044 3.377518 4.625182 1.104871 2.525672 5.888255 4.881383 2.166351 2.900230 6.271837 7.083813 7.242388 7.532836 6.672611 7.852119 8.020118 3.752314 3.576946 1.778638 0.000000 5.380783 2.890221 5.315195 5.309093 2.164130 6.379685 3.079540 4.023365 2.714977 1.113785 5.094821 4.364566 4.096393 2.180603 5.607967 6.198952 6.410727 6.646587 6.254137 7.045050 7.639425 2.970170 3.902903 3.145847 2.438683 0.000000 6.163665 2.998295 4.354561 4.165054 2.110196 4.810599 2.534062 2.780539 3.414688 1.103682 3.794596 2.935776 4.486830 2.159042 4.001375 4.675693 4.755060 5.644224 4.877616 6.375979 6.297261 2.600882 3.613041 3.971295 3.592427 1.786418 0.000000 5.585956 4.510193 4.547500 2.217140 2.476924 2.746425 2.742240 2.153129 3.642945 2.874477 3.423666 1.088957 3.694975 2.942860 2.179679 3.911287 3.435021 5.864028 2.790508 6.950447 4.299257 3.667038 3.346239 4.458019 4.225846 3.979039 2.791649 0.000000 2.436408 6.403531 5.311470 5.202305 2.737027 5.944406 3.076538 3.839305 2.204288 4.127760 4.954079 4.017194 1.100322 4.528414 5.229138 5.970217 6.084745 6.678856 5.938648 7.203282 7.254019 4.004189 2.511958 2.571342 3.101746 4.706679 4.780394 3.572435 0.000000 2.445514 5.293351 6.442804 4.440708 2.776191 5.867035 3.823152 4.522021 2.198787 3.689338 5.869420 4.277801 1.099293 3.487194 5.477895 6.791078 6.623969 7.890627 5.449572 8.514499 6.643833 4.738013 3.739197 3.104251 2.497059 4.280113 4.541488 3.427911 1.807764 0.000000 4.704152 2.426332 6.849707 4.001134 2.773337 5.866521 4.211814 4.834919 2.941233 2.209916 6.209387 4.468837 3.459063 1.100932 5.605139 7.077482 6.817204 8.288451 5.221109 8.946268 6.375586 4.734745 4.829116 3.952070 2.398203 2.581297 3.099341 3.551706 4.301727 2.958737 0.000000 5.744850 2.443683 6.155950 2.392574 2.825785 4.165940 3.897704 3.920095 3.714280 2.210238 5.226616 3.170506 4.087503 1.099355 4.052524 5.812326 5.320239 7.516532 3.533045 8.434076 4.746771 4.535717 4.692800 4.730489 3.661580 3.112086 2.487227 2.278283 4.557707 3.528361 1.812960 0.000000 9.218381 8.306916 2.782307 6.396702 5.954321 4.603943 4.740468 3.459510 7.175099 6.375471 2.189982 3.915667 7.532485 7.279433 3.434944 1.093372 2.163721 2.586711 5.913766 4.102492 7.023015 4.817380 5.030961 7.282709 8.050079 7.096011 5.599983 5.004542 6.895230 7.824748 8.131008 6.876077 0.000000 9.451563 7.813315 4.659754 4.898768 6.218633 2.663622 5.459523 3.932586 7.531390 6.470029 3.436538 3.444274 7.630554 6.865152 2.185364 2.170292 1.097545 4.956166 4.046391 6.480584 4.841648 5.901190 5.904944 7.981533 8.295852 7.418102 5.714643 4.350171 7.074285 7.572912 7.730646 6.136332 2.478316 0.000000 9.032957 7.037628 6.166559 3.223911 6.139676 1.022080 5.908309 4.538222 7.364796 6.268257 4.768432 3.373558 7.217497 6.124560 2.082033 3.965580 2.559616 6.857593 2.059515 8.331914 2.528043 6.618558 6.416129 8.091799 7.964437 7.338917 5.714419 3.745111 6.825004 6.827785 6.874633 5.151672 4.644165 2.339114 0.000000 8.945165 9.316127 2.120273 7.944471 6.234836 6.501050 4.778589 4.094303 7.138502 6.930723 2.762282 5.109987 7.559003 8.133865 5.168203 2.843327 4.194368 1.109686 7.703170 2.188206 8.958805 4.595601 4.686272 6.890945 8.102017 7.426902 6.349295 6.104418 6.831766 8.148681 8.836286 7.978083 2.333887 4.710267 6.705869 0.000000 9.427752 8.535920 2.120255 7.813260 6.107634 6.463596 4.749962 4.064421 7.196225 6.426752 2.742619 5.079968 7.916605 7.673874 5.136230 2.832791 4.171764 1.109668 7.616214 2.189330 8.885323 4.293416 5.033433 7.007230 8.006034 6.810123 5.653953 6.075333 7.397186 8.442246 8.509039 7.598896 2.345917 4.688282 6.701924 1.802319 0.000000 8.337153 9.582590 2.665304 9.139578 6.195809 8.226046 4.784125 4.906303 6.702453 6.971828 4.012667 6.244969 7.334572 8.398603 6.806706 4.822507 6.189410 2.176479 9.217714 1.103333 10.630005 4.247867 4.454392 6.085014 7.599365 7.132512 6.632193 7.015853 6.728609 8.180331 8.927455 8.559110 4.647056 6.933787 8.657193 2.534632 3.106306 0.000000 8.856247 8.837991 2.669653 9.031996 6.075737 8.200694 4.762487 4.887093 6.770710 6.481659 4.003371 6.225808 7.706939 7.963944 6.786696 4.818755 6.176999 2.176818 9.150370 1.103270 10.572943 3.928513 4.822353 6.222712 7.505049 6.499676 5.981266 6.996517 7.304571 8.477608 8.613049 8.215771 4.653832 6.920897 8.657466 3.105767 2.533752 1.789561 0.000000 9.982967 10.314152 3.384999 9.903624 7.387805 8.706987 5.960457 5.778081 8.110294 7.929099 4.604503 7.025564 8.833682 9.346506 7.319221 5.025615 6.432244 2.169335 9.825103 1.105166 11.157922 5.333923 5.869401 7.585103 8.955187 8.091449 7.375475 7.927003 8.252389 9.593898 10.020449 9.450143 4.511510 6.977501 8.990602 2.531525 2.535846 1.791898 1.792023 0.000000 9.865003 7.418372 8.223229 3.367361 7.383843 2.576732 7.514793 6.333042 8.472293 7.343914 6.815269 4.991765 8.160930 6.745867 3.996573 6.131147 4.732819 9.008487 2.220983 10.461159 1.104098 8.305823 8.045891 9.364455 8.885154 8.410129 6.943175 4.938077 7.932286 7.507354 7.348486 5.660676 6.826587 4.464549 2.188429 8.883129 8.841868 10.758596 10.728518 11.154289 0.000000 8.833164 6.985695 8.631589 2.759036 6.965114 3.180354 7.379875 6.468403 7.815450 7.007877 7.259446 5.069750 7.294503 6.164432 4.500802 6.879930 5.582101 9.628302 2.155642 10.988078 1.103915 8.296497 7.823265 8.795719 8.130198 8.065689 6.875950 4.656878 7.177214 6.483267 6.524428 5.074206 7.734662 5.607636 3.296689 9.544144 9.624615 11.141012 11.214139 11.795635 1.794267 0.000000 9.506014 6.179044 8.624303 2.736188 7.008498 3.200209 7.455192 6.510631 8.040101 6.693638 7.253446 5.136475 7.844895 5.803090 4.512126 6.836270 5.535170 9.580854 2.153584 10.946973 1.103463 8.210581 8.117874 9.031143 8.236939 7.680894 6.391774 4.786247 7.862199 7.066665 6.352294 4.742640 7.664731 5.519849 3.312587 9.646561 9.395596 11.253592 11.045249 11.733470 1.795695 1.775709 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1899997 0.1661400 0.1192288</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= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 15931 NPrTT= 78320 LenC2= 13513 LenP2D= 41054.</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= 270 RedAO= T EigKep= 3.86D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 255 255 256 257 257 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">-1763.16299678003</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.16044023236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002556547672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.40335704074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242916808382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1762.79674691047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.606610130274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.51093321268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.714186302217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.55925019785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048316985169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56142123640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002171038550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56149848710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077250701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56153726369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038776586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56176405965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226795959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56176401799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56176422930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56176445862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56176449547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56176449600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56176449620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.56176449618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1763.56176450</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.758420938671e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.093009417224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.601056337172e+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=679441101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240576 IEndB=      240576 NGot=   939524096 MDV=   270034116</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034116 LenY=   269960775</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=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.28249827e+00 1.92935274e+00 3.09929443e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">17 17 8 8 7 7 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024959022 -0.030484126 -0.017525321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016592407 0.013216195 0.038012620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027485013 -0.009440712 -0.026141166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041203518 -0.033450640 -0.010591654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194739 -0.006602607 0.000810146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010714283 -0.006326074 0.002443174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006985121 0.006811943 -0.008124013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010480751 -0.003563378 0.001574647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002479585 -0.009325121 -0.002968290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007279679 0.000423911 0.008840969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019176747 0.002592320 0.004192182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011450370 -0.004168392 -0.007679554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021581038 0.017204201 0.008733547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014409418 -0.012943253 -0.021300270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736179 -0.011737953 -0.000742191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012314223 0.006465563 0.003278882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003581231 0.013507540 0.001454351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010693680 0.016672601 0.014040769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035135169 0.031004640 0.008877471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004276638 -0.002186441 -0.005632326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006079925 -0.000894337 0.001898655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005831340 0.010100321 -0.001064808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002529348 -0.008807484 -0.004487059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009271303 0.002703479 -0.007932527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000315686 -0.001234414 0.006208187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012551860 0.000625791 0.001873388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004192023 0.004237405 -0.002340739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003861337 -0.006405276 0.003800540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002223553 0.004835478 -0.002665427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490120 0.000493001 0.003610456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093088 -0.004681428 -0.003514259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003726397 0.001066066 -0.002630710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002033385 0.005612780 -0.000488798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006458600 0.003120679 0.001512991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004748286 -0.000274542 0.001142056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003427842 0.009469808 0.002152032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005291537 -0.002399747 0.006487789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001803113 0.003410862 -0.005046084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002345202 -0.005611502 0.002408615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002666331 0.004521226 0.004804696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005480333 0.002949580 0.006211606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007624878 0.002766647 -0.003324851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137832 -0.003274611 -0.000169721</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041203518</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011180909</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59827715629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59856551097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288354688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871761264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152101665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871420699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003405647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871856077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004353779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871852897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871864301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871864847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871864919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871864926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59871864925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1763.59871865</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.756832654991e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.019705550108e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.565649103194e+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=679441101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240576 IEndB=      240576 NGot=   939524096 MDV=   270034116</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034116 LenY=   269960775</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=  36585 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="270">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-100.675910 -100.668902 -18.796915 -18.741169 -14.050676 -14.003115 -10.014012 -9.967098 -9.964789 -9.955808 -9.946707 -9.936128 -9.934489 -9.932724 -9.928473 -9.918863 -9.918356 -9.916526 -9.911071 -9.901248 -9.900618 -9.154547 -9.147562 -6.980016 -6.973078 -6.966878 -6.966653 -6.959885 -6.959618 -0.971900 -0.955046 -0.868498 -0.852332 -0.782324 -0.758710 -0.749306 -0.720050 -0.701228 -0.691872 -0.672187 -0.659251 -0.647854 -0.603773 -0.591112 -0.561340 -0.557819 -0.554019 -0.529059 -0.517691 -0.489735 -0.478786 -0.447857 -0.444014 -0.440190 -0.436808 -0.421335 -0.412299 -0.410605 -0.399430 -0.397625 -0.389750 -0.377358 -0.375042 -0.369079 -0.360719 -0.359370 -0.356491 -0.353867 -0.347280 -0.343366 -0.341260 -0.340141 -0.330901 -0.321711 -0.317333 -0.314097 -0.311166 -0.290938 -0.286345 -0.248786 -0.245140 -0.242578 -0.237786 -0.234654 -0.229365 -0.209644 -0.185646 -0.174321 -0.051763 -0.043884 -0.019733 -0.008937 -0.002747 0.036641 0.046827 0.075340 0.080326 0.081644 0.085095 0.093200 0.095400 0.103665 0.110430 0.120131 0.123557 0.127016 0.127892 0.130945 0.139499 0.144882 0.152191 0.154058 0.158947 0.161509 0.161977 0.168224 0.170819 0.175414 0.176123 0.180029 0.185122 0.192232 0.195114 0.203830 0.212348 0.221404 0.227537 0.239429 0.245131 0.246444 0.249904 0.254596 0.259214 0.261544 0.263058 0.270104 0.275408 0.278790 0.289054 0.297511 0.301379 0.304284 0.311978 0.315881 0.324490 0.327558 0.343831 0.349828 0.356033 0.363788 0.371850 0.372862 0.379989 0.385569 0.388903 0.391752 0.397296 0.409693 0.420755 0.421567 0.423572 0.437889 0.442413 0.446118 0.454431 0.468559 0.475773 0.478932 0.498218 0.504837 0.520922 0.535252 0.548705 0.576356 0.586173 0.596443 0.612462 0.614073 0.630301 0.642015 0.668187 0.673508 0.683836 0.708433 0.719798 0.724242 0.732175 0.736644 0.754576 0.769885 0.784689 0.791946 0.806014 0.822542 0.831929 0.841095 0.852766 0.862883 0.870913 0.893105 0.905935 0.916379 0.928220 0.936434 0.941798 0.957224 0.960456 0.975393 0.985271 1.021510 1.028839 1.040598 1.050296 1.057987 1.063482 1.068703 1.071436 1.079119 1.088545 1.090902 1.108670 1.127809 1.132945 1.145975 1.153755 1.161967 1.191040 1.214291 1.238603 1.264910 1.283485 1.336500 1.355711 1.383525 1.384652 1.403479 1.441827 1.482994 1.532850 1.688832 1.801687 5.916390 5.917472 5.923574 5.926244 5.936142 5.945411 8.665178 8.695483 22.303276 22.404112 22.484124 22.492081 22.517938 22.550605 22.587752 22.600083 22.607063 22.619874 22.630712 22.648582 22.703292 22.721889 22.805645 31.486120 31.528875 41.544410 41.561322 217.537041 217.571878</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">137.017170 137.017166 29.116102 29.117329 22.044875 22.049511 15.958915 15.955333 15.959543 15.956211 15.957736 15.957088 15.958219 15.957395 15.958339 15.954490 15.953546 15.954433 15.955181 15.956342 15.952205 21.398374 21.398349 20.480164 20.480058 20.497246 20.497555 20.497221 20.497603 2.519404 2.445779 2.116194 1.727598 1.599759 2.305780 2.409569 1.618197 1.641552 1.552262 2.123400 1.685109 1.805176 1.703949 1.705371 1.643327 1.654242 1.569397 1.479917 1.462035 1.295424 1.616933 1.211312 1.254036 1.316404 1.119477 1.362964 1.151041 1.111171 1.283167 1.352538 1.244589 1.265507 1.224201 1.350417 1.556110 1.284656 1.417652 1.584155 1.402586 1.567830 1.483535 1.448530 1.499369 1.579171 1.358286 1.497027 1.469814 1.616047 2.021906 1.877683 2.332827 2.289335 2.309884 2.289949 1.236018 2.361366 1.780408 1.771285 1.855336 1.449105 2.495083 2.493169 1.978891 1.422570 1.868254 1.272979 1.215390 1.092890 1.263027 1.182309 1.188820 1.597485 1.333478 1.275083 1.448060 1.297497 1.786185 1.450886 1.261701 1.204966 1.276618 1.242029 1.680834 1.095619 1.218559 1.310581 1.256019 1.434622 1.102757 1.569902 1.338696 1.474993 1.442340 1.994080 1.330601 1.184524 1.456865 1.375048 1.415845 1.544703 1.503193 1.387352 1.536702 1.282198 1.280740 1.360641 1.445334 1.352550 1.641791 1.512594 1.492218 1.741652 1.688055 1.535776 1.407055 1.488820 1.899838 1.669307 1.813177 2.006267 2.085019 2.000333 1.911418 2.017522 1.847483 1.953333 2.708543 2.466687 2.252305 2.501719 2.039415 1.856825 2.154009 2.305530 2.008438 2.205483 2.341449 1.812979 3.201416 2.135255 1.932370 2.283954 1.894437 2.018567 1.997708 2.893748 2.898701 2.442624 2.975742 2.628434 2.432468 2.267820 2.493171 2.811565 3.162354 2.683828 3.047260 2.984678 2.461518 2.705447 2.723397 2.698918 2.759550 2.940912 2.723841 2.773330 2.736497 2.898811 2.864804 2.987428 3.055010 2.813626 2.861932 2.949132 2.981233 2.925432 3.071406 2.926985 2.881852 2.963237 3.036725 2.726344 2.576504 2.620845 2.577889 2.599459 2.630103 2.896290 2.620997 2.760053 2.676380 2.805500 2.793919 2.713852 2.903718 2.838271 2.760612 2.672471 2.847329 2.796017 2.776614 3.183881 3.035212 2.880169 2.908529 3.633520 3.055918 3.265361 3.751960 5.007690 5.401726 16.521929 16.530742 16.521490 16.529798 16.561909 16.563964 34.755337 34.770816 57.408740 57.406021 57.406861 57.404307 57.406726 57.409967 57.404131 57.382802 57.385467 57.382934 57.383682 57.398484 57.400654 57.395977 57.388036 80.072510 80.071336 105.847161 105.841589 561.699020 561.734076</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.756832654991D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13787.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T23:58:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 H H 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">-0.018661 -0.020423 -0.268625 -0.227480 -0.096455 -0.452355 -0.568625 0.363214 -0.304443 -0.305029 0.115866 -0.496550 -0.655477 -0.660681 0.530966 -0.342790 -0.499311 -0.243288 0.207070 -0.681953 -0.814441 0.251449 0.232456 0.222045 0.229251 0.216903 0.244760 0.336764 0.270583 0.287640 0.264949 0.290256 0.239281 0.226605 0.310815 0.207139 0.202815 0.232073 0.220585 0.213808 0.234188 0.236998 0.268110</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-14.00312 -10.01401 -9.96710 -9.96479 -9.95581 -9.94671 -9.93613 -9.93449 -9.93272 -9.92847 -9.91886 -9.91836 -9.91653 -9.91107 -9.90125 -9.90062 -9.15455 -9.14756 -6.98002 -6.97308 -6.96688 -6.96665 -6.95989 -6.95962 -0.97190 -0.95505 -0.86850 -0.85233 -0.78232 -0.75871 -0.74931 -0.72005 -0.70123 -0.69187 -0.67219 -0.65925 -0.64785 -0.60377 -0.59111 -0.56134 -0.55782 -0.55402 -0.52906 -0.51769 -0.48974 -0.47879 -0.44786 -0.44401 -0.44019 -0.43681 -0.42134 -0.41230 -0.41060 -0.39943 -0.39763 -0.38975 -0.37736 -0.37504 -0.36908 -0.36072 -0.35937 -0.35649 -0.35387 -0.34728 -0.34337 -0.34126 -0.34014 -0.33090 -0.32171 -0.31733 -0.31410 -0.31117 -0.29094 -0.28634 -0.24879 -0.24514 -0.24258 -0.23779 -0.23465 -0.22937 -0.20964 -0.18565 -0.17432</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     </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 H H 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">-0.086374 -0.086921 -0.270467 -0.269720 -0.138483 -0.457168 -0.494688 0.307770 -0.327507 -0.336039 0.155867 -0.464109 -0.570789 -0.608940 0.498745 -0.338416 -0.490292 -0.239835 0.221261 -0.683990 -0.781555 0.241809 0.237763 0.232568 0.232216 0.227113 0.252273 0.322981 0.264903 0.275346 0.254389 0.332101 0.245574 0.220562 0.302592 0.207238 0.208151 0.232157 0.231899 0.209568 0.211620 0.257846 0.260981</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.17036175e+00 2.96854826e+00 -4.36966490e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.935E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.9488354,-0.5045006,-15.4443347,-3.9799301,-1.8589933,-0.1015491</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22Cl2N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1703617 2.9685483 -0.4369665</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026451 -0.000027391 -0.000024876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004804 -0.000006701 0.000034911</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.0786999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22Cl2N2O2/c1-3-21-15-5-4-14(18-12(2)20)10-13(15)11-19(8-6-16)9-7-17/h4-5,10,18H,3,6-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,17,16,13,14,9,10,12,7,19,8,15,11,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,20.1/rA:43ClClOO1NNCC3CCC3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s3s8;s8;s1s9;s2s10;s6s12;s11;s15s16;s3;s4s6;s18;s19;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s16;s17;s6;s18;s18;s20;s20;s20;s21;s21;s21;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134411</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H22Cl2N2O2)]</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="-2.72417"
                        y3="-4.07532"
                        z3="-2.88789"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-0.5669"
                        y3="-3.12189"
                        z3="3.74168"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.75757"
                        y3="2.76852"
                        z3="-0.49198"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.66204"
                        y3="-1.93222"
                        z3="0.8038"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.59569"
                        y3="-1.42359"
                        z3="0.09745"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.26796"
                        y3="0.29737"
                        z3="0.37086"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.72497"
                        y3="-0.01324"
                        z3="-0.32577"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.43544"
                        y3="0.79362"
                        z3="-0.19172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.43439"
                        y3="-2.38052"
                        z3="-0.65267"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.51241"
                        y3="-1.64411"
                        z3="1.55965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.48069"
                        y3="2.2147"
                        z3="-0.27928"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.80261"
                        y3="0.1576"
                        z3="0.00559"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.63446"
                        y3="-2.91478"
                        z3="-1.84986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.54229"
                        y3="-2.7948"
                        z3="1.87175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.99695"
                        y3="0.90985"
                        z3="0.1437"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.70827"
                        y3="2.97344"
                        z3="-0.16222"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.94028"
                        y3="2.32124"
                        z3="0.05362"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.87018"
                        y3="4.23931"
                        z3="-0.55186"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.54803"
                        y3="-1.03146"
                        z3="0.68497"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.34748"
                        y3="4.56475"
                        z3="-0.7546"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.03023"
                        y3="-1.34424"
                        z3="0.88072"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.53459"
                        y3="0.51561"
                        z3="0.22851"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.0404"
                        y3="0.00085"
                        z3="-1.38776"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.38204"
                        y3="-1.92246"
                        z3="-1.01023"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.71637"
                        y3="-3.2254"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.50749"
                        y3="-1.86011"
                        z3="2.01096"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.12955"
                        y3="-0.72341"
                        z3="2.03275"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.83116"
                        y3="-0.9298"
                        z3="0.0563"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.32181"
                        y3="-2.11414"
                        z3="-2.53683"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.76745"
                        y3="-3.51198"
                        z3="-1.53347"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.85079"
                        y3="-3.74768"
                        z3="1.41469"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.5002"
                        y3="-2.55582"
                        z3="1.61743"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.69055"
                        y3="4.06453"
                        z3="-0.2306"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.85408"
                        y3="2.92005"
                        z3="0.15843"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.07016"
                        y3="0.92965"
                        z3="0.33419"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.25525"
                        y3="4.62088"
                        z3="-1.39309"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.48663"
                        y3="4.6759"
                        z3="0.39347"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.72103"
                        y3="4.11493"
                        z3="-1.69026"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.95133"
                        y3="4.17689"
                        z3="0.08334"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.48954"
                        y3="5.65927"
                        z3="-0.81145"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.69445"
                        y3="-0.46835"
                        z3="0.77748"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.33548"
                        y3="-2.10867"
                        z3="0.14512"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.17196"
                        y3="-1.78332"
                        z3="1.88309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <formula concise="C 15 H 22 Cl 2 N 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.0786999999998</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/C15H22Cl2N2O2/c1-3-21-15-5-4-14(18-12(2)20)10-13(15)11-19(8-6-16)9-7-17/h4-5,10,18H,3,6-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,17,16,13,14,9,10,12,7,19,8,15,11,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,20.1/rA:43ClClOO1NNCC3CCC3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s3s8;s8;s1s9;s2s10;s6s12;s11;s15s16;s3;s4s6;s18;s19;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s16;s17;s6;s18;s18;s20;s20;s20;s21;s21;s21;/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-8484.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=000134411-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">000134411</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 1 1 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 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 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 1 1 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">0.000160 0.000049 0.093536 0.021983</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">-7.066586e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1933.6250471593</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">616</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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="-2.724166"
                                 y3="-4.075317"
                                 z3="-2.887888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.566896"
                                 y3="-3.121892"
                                 z3="3.74168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.757573"
                                 y3="2.768524"
                                 z3="-0.491975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.662041"
                                 y3="-1.932218"
                                 z3="0.803801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.595694"
                                 y3="-1.423586"
                                 z3="0.097447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.267955"
                                 y3="0.297371"
                                 z3="0.37086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.724972"
                                 y3="-0.013244"
                                 z3="-0.325773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.435437"
                                 y3="0.79362"
                                 z3="-0.191719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.434387"
                                 y3="-2.380522"
                                 z3="-0.652668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.512411"
                                 y3="-1.644114"
                                 z3="1.559645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.480692"
                                 y3="2.214705"
                                 z3="-0.279278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.802612"
                                 y3="0.157601"
                                 z3="0.005587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.634455"
                                 y3="-2.914775"
                                 z3="-1.849858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.54229"
                                 y3="-2.794798"
                                 z3="1.871746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.996952"
                                 y3="0.909847"
                                 z3="0.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.708267"
                                 y3="2.973444"
                                 z3="-0.162215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.940275"
                                 y3="2.321235"
                                 z3="0.053616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.870182"
                                 y3="4.23931"
                                 z3="-0.55186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.548032"
                                 y3="-1.03146"
                                 z3="0.68497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.34748"
                                 y3="4.564751"
                                 z3="-0.754597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.030233"
                                 y3="-1.34424"
                                 z3="0.880717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.534593"
                                 y3="0.515609"
                                 z3="0.228507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.040402"
                                 y3="0.000853"
                                 z3="-1.387759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.382037"
                                 y3="-1.922462"
                                 z3="-1.010235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.716368"
                                 y3="-3.225395"
                                 z3="0.001103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.507488"
                                 y3="-1.860108"
                                 z3="2.010962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.129547"
                                 y3="-0.723405"
                                 z3="2.032746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.831163"
                                 y3="-0.9298"
                                 z3="0.056303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.321806"
                                 y3="-2.114136"
                                 z3="-2.536835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.767453"
                                 y3="-3.511976"
                                 z3="-1.533467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.850793"
                                 y3="-3.747676"
                                 z3="1.414689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.500202"
                                 y3="-2.555816"
                                 z3="1.617428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.690545"
                                 y3="4.064532"
                                 z3="-0.230601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.854079"
                                 y3="2.920053"
                                 z3="0.158425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.070157"
                                 y3="0.929648"
                                 z3="0.334193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.255252"
                                 y3="4.62088"
                                 z3="-1.393091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.486632"
                                 y3="4.675895"
                                 z3="0.393468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.72103"
                                 y3="4.114925"
                                 z3="-1.690257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.951326"
                                 y3="4.176894"
                                 z3="0.083342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.489543"
                                 y3="5.659273"
                                 z3="-0.811451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.694451"
                                 y3="-0.468346"
                                 z3="0.777481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.335483"
                                 y3="-2.108668"
                                 z3="0.14512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.171958"
                                 y3="-1.783317"
                                 z3="1.883093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.0786999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22Cl2N2O2/c1-3-21-15-5-4-14(18-12(2)20)10-13(15)11-19(8-6-16)9-7-17/h4-5,10,18H,3,6-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,17,16,13,14,9,10,12,7,19,8,15,11,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,20.1/rA:43ClClOO1NNCC3CCC3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s3s8;s8;s1s9;s2s10;s6s12;s11;s15s16;s3;s4s6;s18;s19;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s16;s17;s6;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 7.036619 0.000000 7.315249 7.351092 0.000000 6.872603 4.524654 6.580957 0.000000 4.149380 4.150073 4.236438 4.345797 0.000000 8.102182 6.144906 5.666305 2.350667 5.166385 0.000000 4.905432 5.248715 2.786919 4.919785 1.478138 5.050851 0.000000 6.017820 5.551589 2.395505 4.244481 2.519090 3.778607 1.527056 0.000000 2.820020 4.831920 5.195823 5.319385 1.477093 6.382431 2.492817 3.779346 0.000000 5.211492 2.799840 4.872435 4.252100 1.481078 5.294759 2.501943 3.188996 2.507322 0.000000 7.169547 6.682425 1.407970 5.314772 3.823913 4.260423 2.552284 1.424499 5.007240 4.397336 0.000000 6.223179 5.156454 3.690398 2.908946 2.874102 2.496172 2.554930 1.405779 4.165757 3.319730 2.441248 0.000000 1.900483 5.696304 5.844561 5.144628 2.452987 6.267623 3.278706 4.235477 1.535767 3.640630 5.487208 4.338371 0.000000 5.390216 1.898486 6.165601 3.486013 2.477503 5.131485 3.736960 4.140779 3.181874 1.537080 5.452139 3.742722 3.880407 0.000000 7.505421 5.981112 4.237360 2.992559 4.284175 1.429048 3.863317 2.458156 5.576513 4.565440 2.832011 1.418237 5.638184 4.812306 0.000000 8.300357 7.349800 2.496217 5.368048 4.970868 3.741328 3.855867 2.461821 6.227501 5.405373 1.415278 2.822416 6.558019 6.242876 2.452086 0.000000 8.445433 7.036715 3.764547 4.378994 5.150600 2.441189 4.362083 2.835102 6.460884 5.469292 2.446068 2.444974 6.619495 5.970136 1.415395 1.410604 0.000000 8.678671 8.620924 1.476306 7.776029 5.706604 6.541464 4.261035 3.749797 6.644597 6.261081 2.470629 4.910695 7.274703 7.557502 5.150131 2.898731 4.308735 0.000000 7.833955 5.535884 6.631329 1.269041 5.192000 1.393879 5.464699 4.468504 6.276829 5.171894 5.262887 3.068022 6.068805 4.609613 2.543127 4.982092 3.771479 7.659491 0.000000 8.921335 9.329128 2.413132 8.986298 6.297215 7.952431 4.875906 4.797734 7.005779 6.875551 3.737261 6.101157 7.750959 8.302393 6.536682 4.396846 5.800597 1.526245 8.996556 0.000000 9.043886 6.532458 8.054404 2.441304 6.672534 2.461801 6.989990 5.966080 7.690624 6.584608 6.661980 4.571013 7.371614 5.842882 3.850311 6.197539 4.864940 8.991331 1.527438 10.381546 0.000000 5.551978 5.426383 2.489675 5.773026 2.158515 5.808395 1.114629 2.158781 3.028875 2.735176 2.713537 3.363748 4.110643 4.198607 4.549452 4.087757 4.828594 3.862171 6.292862 4.245330 7.817353 0.000000 4.396940 6.183357 2.922743 5.536485 2.105381 5.599939 1.107930 2.152883 2.523198 3.416414 2.926186 3.169970 2.979801 4.548008 4.412694 4.230063 4.827787 4.323450 6.049171 4.789417 7.546465 1.766781 0.000000 2.931409 5.651933 4.991275 6.310444 2.160291 7.145451 2.619058 4.090174 1.111627 3.190182 5.105708 4.782243 2.178002 4.138955 6.187654 6.435808 6.889684 6.361073 7.189816 6.492340 8.641547 2.863011 2.375216 0.000000 3.011428 4.315421 6.090113 5.589626 2.124078 6.954044 3.377518 4.625182 1.104871 2.525671 5.888255 4.881383 2.166351 2.900230 6.271838 7.083813 7.242388 7.532836 6.672611 7.852118 8.020118 3.752315 3.576946 1.778638 0.000000 5.380784 2.890222 5.315195 5.309093 2.164130 6.379686 3.079540 4.023366 2.714977 1.113786 5.094821 4.364566 4.096394 2.180603 5.607967 6.198952 6.410728 6.646587 6.254137 7.045049 7.639425 2.970170 3.902903 3.145847 2.438683 0.000000 6.163665 2.998295 4.354561 4.165054 2.110196 4.810600 2.534062 2.780539 3.414688 1.103682 3.794596 2.935776 4.486831 2.159042 4.001375 4.675693 4.755060 5.644224 4.877617 6.375978 6.297261 2.600882 3.613040 3.971295 3.592426 1.786418 0.000000 5.585956 4.510193 4.547501 2.217140 2.476924 2.746425 2.742241 2.153130 3.642945 2.874477 3.423666 1.088957 3.694976 2.942860 2.179680 3.911287 3.435020 5.864028 2.790508 6.950447 4.299257 3.667039 3.346239 4.458019 4.225847 3.979039 2.791650 0.000000 2.436408 6.403531 5.311470 5.202305 2.737027 5.944406 3.076538 3.839305 2.204287 4.127760 4.954079 4.017194 1.100323 4.528414 5.229139 5.970217 6.084745 6.678856 5.938648 7.203281 7.254020 4.004189 2.511958 2.571342 3.101746 4.706679 4.780394 3.572435 0.000000 2.445513 5.293351 6.442804 4.440708 2.776191 5.867035 3.823152 4.522022 2.198787 3.689338 5.869421 4.277802 1.099293 3.487193 5.477896 6.791079 6.623970 7.890627 5.449572 8.514499 6.643834 4.738014 3.739197 3.104251 2.497059 4.280113 4.541488 3.427911 1.807764 0.000000 4.704152 2.426333 6.849707 4.001134 2.773337 5.866521 4.211814 4.834918 2.941232 2.209915 6.209387 4.468837 3.459063 1.100932 5.605139 7.077482 6.817203 8.288451 5.221109 8.946267 6.375586 4.734745 4.829115 3.952070 2.398202 2.581297 3.099341 3.551706 4.301726 2.958737 0.000000 5.744850 2.443683 6.155950 2.392574 2.825786 4.165941 3.897705 3.920096 3.714280 2.210238 5.226616 3.170507 4.087503 1.099354 4.052524 5.812326 5.320239 7.516533 3.533045 8.434076 4.746772 4.535718 4.692800 4.730489 3.661580 3.112086 2.487228 2.278283 4.557707 3.528361 1.812959 0.000000 9.218382 8.306917 2.782307 6.396702 5.954321 4.603944 4.740468 3.459510 7.175100 6.375471 2.189983 3.915668 7.532486 7.279434 3.434944 1.093373 2.163721 2.586712 5.913767 4.102492 7.023015 4.817380 5.030961 7.282709 8.050079 7.096011 5.599984 5.004542 6.895231 7.824749 8.131008 6.876078 0.000000 9.451563 7.813315 4.659755 4.898767 6.218633 2.663622 5.459523 3.932586 7.531390 6.470029 3.436539 3.444273 7.630554 6.865152 2.185363 2.170293 1.097545 4.956166 4.046390 6.480584 4.841647 5.901190 5.904944 7.981532 8.295852 7.418102 5.714643 4.350171 7.074284 7.572912 7.730646 6.136332 2.478317 0.000000 9.032957 7.037628 6.166559 3.223911 6.139676 1.022080 5.908309 4.538223 7.364795 6.268257 4.768432 3.373557 7.217497 6.124560 2.082032 3.965580 2.559616 6.857593 2.059515 8.331913 2.528043 6.618559 6.416129 8.091799 7.964437 7.338917 5.714419 3.745110 6.825005 6.827785 6.874633 5.151673 4.644165 2.339114 0.000000 8.945165 9.316127 2.120273 7.944471 6.234835 6.501050 4.778589 4.094302 7.138502 6.930724 2.762282 5.109987 7.559003 8.133865 5.168203 2.843327 4.194368 1.109687 7.703170 2.188205 8.958805 4.595600 4.686271 6.890945 8.102016 7.426902 6.349295 6.104418 6.831766 8.148681 8.836286 7.978083 2.333888 4.710267 6.705869 0.000000 9.427752 8.535919 2.120255 7.813259 6.107634 6.463597 4.749962 4.064420 7.196225 6.426752 2.742619 5.079968 7.916605 7.673874 5.136230 2.832791 4.171764 1.109668 7.616214 2.189329 8.885323 4.293415 5.033433 7.007229 8.006034 6.810123 5.653953 6.075333 7.397186 8.442247 8.509038 7.598897 2.345917 4.688283 6.701924 1.802320 0.000000 8.337153 9.582589 2.665303 9.139577 6.195808 8.226046 4.784124 4.906303 6.702453 6.971828 4.012666 6.244969 7.334572 8.398603 6.806706 4.822506 6.189410 2.176478 9.217714 1.103333 10.630004 4.247866 4.454392 6.085013 7.599365 7.132512 6.632192 7.015852 6.728608 8.180331 8.927455 8.559110 4.647056 6.933787 8.657193 2.534632 3.106305 0.000000 8.856247 8.837991 2.669653 9.031995 6.075737 8.200694 4.762487 4.887093 6.770710 6.481660 4.003371 6.225808 7.706940 7.963944 6.786697 4.818755 6.176999 2.176818 9.150370 1.103270 10.572943 3.928513 4.822353 6.222712 7.505049 6.499675 5.981266 6.996517 7.304571 8.477608 8.613048 8.215772 4.653832 6.920898 8.657466 3.105768 2.533751 1.789561 0.000000 9.982967 10.314152 3.384998 9.903624 7.387804 8.706988 5.960457 5.778080 8.110294 7.929099 4.604502 7.025563 8.833682 9.346505 7.319220 5.025614 6.432244 2.169335 9.825103 1.105166 11.157921 5.333922 5.869400 7.585102 8.955187 8.091448 7.375474 7.927003 8.252389 9.593899 10.020449 9.450143 4.511510 6.977501 8.990602 2.531526 2.535846 1.791898 1.792023 0.000000 9.865003 7.418372 8.223230 3.367362 7.383843 2.576732 7.514794 6.333043 8.472293 7.343914 6.815269 4.991765 8.160931 6.745868 3.996573 6.131148 4.732819 9.008487 2.220984 10.461159 1.104099 8.305824 8.045891 9.364455 8.885154 8.410130 6.943176 4.938077 7.932287 7.507354 7.348487 5.660677 6.826587 4.464548 2.188429 8.883129 8.841868 10.758596 10.728518 11.154289 0.000000 8.833164 6.985696 8.631589 2.759037 6.965115 3.180354 7.379876 6.468404 7.815449 7.007877 7.259446 5.069750 7.294504 6.164432 4.500803 6.879931 5.582101 9.628303 2.155643 10.988078 1.103916 8.296498 7.823265 8.795719 8.130198 8.065689 6.875951 4.656878 7.177215 6.483267 6.524428 5.074207 7.734663 5.607636 3.296690 9.544145 9.624616 11.141012 11.214140 11.795636 1.794267 0.000000 9.506014 6.179043 8.624303 2.736188 7.008499 3.200209 7.455192 6.510632 8.040101 6.693638 7.253446 5.136475 7.844895 5.803090 4.512126 6.836271 5.535170 9.580854 2.153584 10.946972 1.103464 8.210581 8.117874 9.031143 8.236939 7.680894 6.391774 4.786246 7.862199 7.066665 6.352294 4.742640 7.664731 5.519849 3.312587 9.646562 9.395596 11.253592 11.045249 11.733470 1.795696 1.775709 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22Cl2N2O2</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="3.160767"
                                 y3="-3.688579"
                                 z3="-2.185395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.086668"
                                 y3="0.907229"
                                 z3="3.142556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.309251"
                                 y3="-1.417404"
                                 z3="0.362838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.606447"
                                 y3="2.833283"
                                 z3="-0.67474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.926081"
                                 y3="-1.324636"
                                 z3="0.390513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.646785"
                                 y3="3.375379"
                                 z3="-1.068077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.528409"
                                 y3="-1.511086"
                                 z3="0.204535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.285512"
                                 y3="-0.217675"
                                 z3="-0.088352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.764461"
                                 y3="-2.449455"
                                 z3="-0.071769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.329008"
                                 y3="-0.701517"
                                 z3="1.672295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.707044"
                                 y3="-0.197174"
                                 z3="0.001221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.604485"
                                 y3="0.955344"
                                 z3="-0.457734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.16151"
                                 y3="-2.208347"
                                 z3="-1.5356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.529375"
                                 y3="0.234136"
                                 z3="1.457143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.308862"
                                 y3="2.158965"
                                 z3="-0.715703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4206"
                                 y3="0.993848"
                                 z3="-0.273219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.721325"
                                 y3="2.167324"
                                 z3="-0.625032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.778019"
                                 y3="-1.444958"
                                 z3="0.509262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.716339"
                                 y3="3.664315"
                                 z3="-1.031893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.156567"
                                 y3="-2.861327"
                                 z3="0.933554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.081556"
                                 y3="5.08337"
                                 z3="-1.463133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.000524"
                                 y3="-2.008272"
                                 z3="1.083348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.681405"
                                 y3="-2.208283"
                                 z3="-0.642825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.245947"
                                 y3="-3.428552"
                                 z3="0.018921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.678322"
                                 y3="-2.515127"
                                 z3="0.545714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.579092"
                                 y3="-1.459223"
                                 z3="2.449377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.48261"
                                 y3="-0.10526"
                                 z3="2.05466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.481101"
                                 y3="0.92781"
                                 z3="-0.538807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.288017"
                                 y3="-2.130159"
                                 z3="-2.200134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.81125"
                                 y3="-1.328705"
                                 z3="-1.647465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.411216"
                                 y3="-0.289649"
                                 z3="1.057073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.282045"
                                 y3="1.112678"
                                 z3="0.844305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.511825"
                                 y3="1.024821"
                                 z3="-0.212132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.283439"
                                 y3="3.089465"
                                 z3="-0.820708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.262041"
                                 y3="4.142691"
                                 z3="-1.346176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.248832"
                                 y3="-1.175852"
                                 z3="-0.458891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.085241"
                                 y3="-0.699431"
                                 z3="1.271605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.834798"
                                 y3="-3.594827"
                                 z3="0.174748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.6797"
                                 y3="-3.121913"
                                 z3="1.893709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.25232"
                                 y3="-2.940205"
                                 z3="1.053952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.213491"
                                 y3="5.714477"
                                 z3="-1.722366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.754343"
                                 y3="5.030587"
                                 z3="-2.336748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.645104"
                                 y3="5.569069"
                                 z3="-0.648184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 22 Cl 2 N 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.0786999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22Cl2N2O2/c1-3-21-15-5-4-14(18-12(2)20)10-13(15)11-19(8-6-16)9-7-17/h4-5,10,18H,3,6-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,17,16,13,14,9,10,12,7,19,8,15,11,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,20.1/rA:43ClClOO1NNCC3CCC3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s3s8;s8;s1s9;s2s10;s6s12;s11;s15s16;s3;s4s6;s18;s19;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s16;s17;s6;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1899996 0.1661399 0.1192288</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= 15931 NPrTT= 78320 LenC2= 13513 LenP2D= 41054.</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= 270 RedAO= T EigKep= 3.86D-04 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 255 255 256 256 257 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">-1763.21936598301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.14162909079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077736892214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.43801812009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296389029297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.42728857391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010729546175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.57557879846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148290224542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59648607581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020907277357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59800298609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001516910278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59838610731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000383121220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59841139235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025285035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869333494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281942592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869262346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000711476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869384516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001221694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869392766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869397645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869398743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869398787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869398794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1763.59869398789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000051</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">-1763.59869399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.756832782042e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.019705780622e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.565649257433e+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=679441549.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241024 IEndB=      241024 NGot=   939524096 MDV=   270033668</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270033668 LenY=   269960327</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=  36585 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= 939523392 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=679213216.</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= 36585 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= 1.60D-14 1.00D-09 XBig12= 4.16D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.30D+02 2.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.84D-01 5.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.68D-04 9.02D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.08D-08 1.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.19D-12 8.99D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 7.40D-16 1.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 609 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 215.65 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">245.416 19.341 244.806 -6.577 -7.872 156.739</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">421.506 18.422 406.359 -8.074 -17.993 250.084</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">PT4308.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-13T00:17:23.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-100.67591 -100.66890 -18.79692 -18.74116 -14.05068 -14.00312 -10.01401 -9.96710 -9.96479 -9.95580 -9.94671 -9.93613 -9.93449 -9.93272 -9.92848 -9.91886 -9.91835 -9.91652 -9.91107 -9.90125 -9.90060 -9.15455 -9.14756 -6.98002 -6.97308 -6.96688 -6.96666 -6.95989 -6.95962 -0.97190 -0.95504 -0.86850 -0.85233 -0.78232 -0.75871 -0.74931 -0.72005 -0.70122 -0.69187 -0.67219 -0.65925 -0.64785 -0.60377 -0.59111 -0.56134 -0.55782 -0.55402 -0.52906 -0.51769 -0.48973 -0.47879 -0.44786 -0.44401 -0.44019 -0.43681 -0.42133 -0.41230 -0.41060 -0.39943 -0.39763 -0.38975 -0.37736 -0.37504 -0.36908 -0.36072 -0.35937 -0.35649 -0.35387 -0.34728 -0.34337 -0.34126 -0.34014 -0.33090 -0.32171 -0.31733 -0.31410 -0.31117 -0.29094 -0.28634 -0.24879 -0.24514 -0.24258 -0.23779 -0.23466 -0.22936 -0.20964 -0.18564 -0.17432</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.05176 -0.04387 -0.01973 -0.00894 -0.00274 0.03664 0.04683 0.07534 0.08033 0.08164 0.08510 0.09320 0.09540 0.10367 0.11044 0.12014 0.12356 0.12703 0.12790 0.13095 0.13951 0.14489 0.15220 0.15406 0.15896 0.16154 0.16199 0.16823 0.17082 0.17542 0.17612 0.18005 0.18512 0.19223 0.19513 0.20385 0.21235 0.22143 0.22755 0.23946 0.24514 0.24647 0.24990 0.25460 0.25921 0.26156 0.26306 0.27011 0.27541 0.27880 0.28911 0.29752 0.30138 0.30428 0.31202 0.31590 0.32451 0.32765 0.34383 0.34983 0.35604 0.36380 0.37184 0.37287 0.37995 0.38555 0.38888 0.39177 0.39730 0.40969 0.42078 0.42156 0.42359 0.43790 0.44240 0.44615 0.45443 0.46857 0.47581 0.47891 0.49822 0.50480 0.52089 0.53525 0.54868 0.57631 0.58615 0.59644 0.61247 0.61408 0.63030 0.64201 0.66819 0.67349 0.68383 0.70844 0.71978 0.72424 0.73220 0.73665 0.75456 0.76986 0.78469 0.79196 0.80600 0.82254 0.83193 0.84110 0.85276 0.86287 0.87091 0.89311 0.90594 0.91638 0.92821 0.93643 0.94180 0.95724 0.96046 0.97540 0.98527 1.02151 1.02884 1.04060 1.05030 1.05799 1.06349 1.06870 1.07143 1.07911 1.08855 1.09091 1.10867 1.12780 1.13295 1.14597 1.15377 1.16195 1.19107 1.21432 1.23860 1.26491 1.28348 1.33649 1.35572 1.38352 1.38466 1.40347 1.44185 1.48299 1.53284 1.68885 1.80164 5.91640 5.91749 5.92358 5.92625 5.93616 5.94540 8.66517 8.69548 22.30328 22.40411 22.48413 22.49209 22.51794 22.55061 22.58776 22.60008 22.60706 22.61988 22.63071 22.64859 22.70330 22.72190 22.80565 31.48612 31.52887 41.54442 41.56132 217.53704 217.57188</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 H H 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">-0.086370 -0.086924 -0.270435 -0.269864 -0.138599 -0.457398 -0.494539 0.307619 -0.327448 -0.336121 0.155811 -0.464161 -0.570771 -0.608872 0.499033 -0.338410 -0.490145 -0.239836 0.221583 -0.683998 -0.781488 0.241799 0.237731 0.232572 0.232203 0.227126 0.252283 0.322772 0.264897 0.275342 0.254371 0.332067 0.245586 0.220539 0.302613 0.207247 0.208160 0.232153 0.231899 0.209576 0.211602 0.257830 0.260966</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl Cl O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.086370 -0.086924 -0.270435 -0.269864 -0.138599 -0.154785 -0.015010 0.307619 0.137327 0.143288 0.155811 -0.141389 -0.030532 -0.022433 0.499033 -0.092824 -0.269606 0.175570 0.221583 -0.010370 -0.051090</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">-2.97479386e+00 1.11031586e+00 -5.37448935e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.45415573e+02 1.93409432e+01 2.44806066e+02 -6.57731235e+00 -7.87244095e+00 1.56739198e+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">-5.1150 -3.5628 -0.0022 -0.0022 -0.0020 5.1227 15.9608 23.5414 32.1331</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">15.8291 23.4723 32.1142 37.5066 42.1483 59.7960 66.2319 90.1811 95.3662 97.1689 104.4498 109.5773 120.7178 143.4402 172.0439 181.2755 195.5186 215.4627 226.8094 244.4147 263.1402 274.6139 283.1390 324.8475 371.5038 378.9334 381.1785 422.0930 440.0377 448.1170 508.9097 540.2507 566.6663 599.5733 607.6241 637.3528 644.9072 655.6988 668.9632 730.6662 745.8027 764.4434 775.6405 786.7380 797.7252 834.0861 845.6594 903.8182 915.7483 929.6055 935.2453 956.4127 984.0079 997.4802 1007.4899 1011.0767 1036.7526 1040.1805 1060.0252 1062.3724 1085.2676 1111.6519 1117.2399 1127.4770 1137.2821 1168.0361 1183.9580 1202.7630 1225.3692 1237.7842 1251.6443 1257.8627 1264.4198 1264.9456 1274.9420 1278.7378 1297.6546 1310.2500 1348.9807 1362.3553 1368.4112 1374.0624 1386.1416 1390.3947 1401.2082 1433.0114 1448.4263 1452.3473 1460.5080 1462.1072 1464.5605 1470.5201 1474.5148 1477.2490 1482.0064 1483.5557 1493.7051 1508.5949 1596.9149 1615.5643 1625.2995 2908.6643 2924.3241 2946.4562 2953.7690 2995.0235 2997.3902 3004.1369 3011.8187 3050.2072 3051.8985 3062.6237 3065.1834 3094.7144 3095.2834 3099.5387 3105.9929 3116.7113 3144.3224 3150.2359 3166.7894 3213.6482 3536.9367</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">8.0699 5.9120 10.3529 6.1458 5.1638 3.8675 1.2970 2.4046 3.7159 3.0981 3.7437 2.3955 2.4028 2.5575 4.7879 3.8020 4.6418 6.7153 3.0335 1.2894 3.3759 3.7866 3.1038 4.6901 4.5252 4.8787 3.8410 3.6036 3.4599 3.2600 3.8942 4.4772 3.0883 4.7679 3.3424 1.2802 4.2046 5.9014 6.2944 3.7980 4.7310 3.9285 1.1778 1.1560 1.4480 1.1175 4.4258 3.2262 1.3995 2.3565 2.5528 2.8086 1.7425 1.5058 1.6921 1.5623 2.8400 1.6259 3.1079 3.4834 2.0634 1.9991 2.0554 1.8047 1.4391 1.5794 1.4017 1.7841 2.6217 1.4312 1.4517 1.5567 1.2800 1.2156 1.2231 1.8749 1.3086 1.3133 1.6855 1.3452 1.3720 1.3634 3.2985 1.2802 1.3103 3.0756 1.0450 1.1236 1.1345 1.0415 1.0934 1.1126 1.4275 1.1011 1.2584 1.0989 1.2738 2.3476 7.8835 4.5008 6.3488 1.0688 1.0696 1.0680 1.0553 1.0362 1.0362 1.0891 1.1075 1.0626 1.0921 1.0584 1.0874 1.0989 1.0995 1.0990 1.1014 1.0899 1.1122 1.1122 1.0933 1.0909 1.0765</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.0174 0.5614 1.1363 1.3734 0.2263 11.5798 0.5798 1.3411 2.7716 0.1218 1.3279 4.7021 4.8535 0.8970 0.2941 0.8454 8.8581 5.0543 2.3675 0.4892 1.1575 1.7024 0.5257 3.8224 7.8140 1.2852 5.7006 2.7610 2.5354 5.2223 23.5145 11.8943 7.8972 4.4456 2.8624 47.3810 15.9943 106.8950 77.8922 0.6072 5.9404 3.3860 4.7794 7.9275 67.9147 0.3025 8.6906 44.2275 2.5817 3.1626 3.9464 9.9252 30.5317 7.0166 16.1380 16.5654 79.6051 13.6342 15.5133 3.9442 45.4514 19.3828 27.0986 21.2067 5.3799 35.2808 8.4579 105.6391 242.1654 34.8366 10.9394 15.5139 15.3802 3.6687 1.1534 35.8469 3.1054 13.9427 18.8115 2.2290 1.8697 4.7348 154.3099 21.8052 60.9977 33.0428 15.6102 13.5716 32.8246 12.1312 23.0240 22.0686 116.1913 7.2007 33.3889 11.7171 3.9269 291.3008 64.1631 141.9597 2.3147 30.3889 61.8576 55.6526 47.6816 16.5421 24.7303 13.3035 35.4163 13.5382 11.8573 14.7222 35.3836 29.5440 16.1444 11.7500 32.8658 20.5704 5.6864 14.3236 15.8314 8.5506 12.4806</array>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.0786999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22Cl2N2O2/c1-3-21-15-5-4-14(18-12(2)20)10-13(15)11-19(8-6-16)9-7-17/h4-5,10,18H,3,6-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,17,16,13,14,9,10,12,7,19,8,15,11,1,2,6,5,4,3/E:(6,7)(8,9)(16,17)/CRV:4.3,5.3,10.3,12.3,13.3,14.3,15.3,20.1/rA:43ClClOO1NNCC3CCC3C3CCC3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s3s8;s8;s1s9;s2s10;s6s12;s11;s15s16;s3;s4s6;s18;s19;s7;s7;s9;s9;s10;s10;s12;s13;s13;s14;s14;s16;s17;s6;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
