<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100956</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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="5.8590"
                        y3="1.5118"
                        z3="-0.0214"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.0088"
                        y3="-2.2027"
                        z3="0.7866"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.7162"
                        y3="-0.9427"
                        z3="-1.5245"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8603"
                        y3="0.6456"
                        z3="-0.0293"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5412"
                        y3="-0.0176"
                        z3="0.3732"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.0943"
                        y3="-0.2060"
                        z3="0.2873"/>
                  <atom elementType="C" id="a7" x3="0.6553" y3="0.8665" z3="0.0131"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.4055"
                        y3="0.4262"
                        z3="-0.1868"/>
                  <atom elementType="C" id="a9" x3="1.9774" y3="0.1914" z3="0.3840"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.6399"
                        y3="-0.4247"
                        z3="0.1308"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1733"
                        y3="1.0904"
                        z3="0.0506"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.9491"
                        y3="0.1891"
                        z3="-0.3669"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5036"
                        y3="0.4410"
                        z3="0.4374"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-8.1386"
                        y3="-0.6995"
                        z3="-0.0358"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.7354"
                        y3="-0.8688"
                        z3="-0.2984"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8411"
                        y3="0.8570"
                        z3="-1.1058"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.9523"
                        y3="1.6124"
                        z3="0.4810"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4500"
                        y3="-0.9857"
                        z3="-0.1340"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.5444"
                        y3="-0.2157"
                        z3="1.4517"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.1443"
                        y3="-0.3771"
                        z3="1.3696"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9818"
                        y3="-1.1901"
                        z3="-0.1841"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6441"
                        y3="1.0824"
                        z3="-1.0621"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.5716"
                        y3="1.8265"
                        z3="0.5369"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.3533"
                        y3="0.5920"
                        z3="-1.2699"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5198"
                        y3="1.4125"
                        z3="0.2794"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.0538"
                        y3="-0.7599"
                        z3="-0.1550"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9837"
                        y3="-0.0412"
                        z3="1.4559"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6998"
                        y3="-0.5757"
                        z3="1.2159"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.5135"
                        y3="-1.4173"
                        z3="-0.3195"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.0670"
                        y3="2.0474"
                        z3="0.5769"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1582"
                        y3="1.3135"
                        z3="-1.0243"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.9001"
                        y3="0.3381"
                        z3="-1.4516"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.0941"
                        y3="1.1743"
                        z3="0.0907"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.5569"
                        y3="0.3044"
                        z3="1.5217"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.2321"
                        y3="-0.8431"
                        z3="1.0454"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.0370"
                        y3="-1.6828"
                        z3="-0.5061"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.0648"
                        y3="-0.2432"
                        z3="-0.3992"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 Cl 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">231.03379999999987</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/C12H22Cl2O/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,15,1,2,3/CRV:12.3,15.1/rA:37ClClO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/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-14303.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=000100956.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">000100956</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 35 16 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="37">34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">3 3 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="37">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 15 15 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7872 1.7411 1.2285 1.5303 1.5324 1.0972 1.0971 1.5307 1.0967 1.0965 1.5309 1.0969 1.097 1.5301 1.0967 1.0968 1.5325 1.097 1.0969 1.5328 1.0961 1.0969 1.5292 1.0972 1.0973 1.53 1.0973 1.0979 1.5212 1.096 1.0959 1.5201 1.0942 1.0947 1.0947 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 1 1 1 11 11 15 12 12 12 35 35 36 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 11 15 34 15 34 34 35 36 37 36 37 37 3 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">113.5127 109.0542 109.3815 108.8968 109.0328 106.7405 111.199 109.4262 109.5401 109.6367 109.7559 107.1954 113.3428 109.1022 109.098 109.326 108.9792 106.7835 111.3185 109.6555 109.4842 109.4706 109.6547 107.1644 113.3536 109.113 109.2047 109.0789 109.1008 106.7801 111.2622 108.9027 109.5973 110.3466 109.4175 107.2247 113.533 108.9862 108.931 109.2917 109.1568 106.7175 111.9889 109.3657 108.7475 109.4588 110.2251 106.9187 111.3545 109.7798 109.7679 109.2557 109.3161 107.2745 109.888 106.0421 106.9927 112.0816 110.2345 111.3879 111.0008 111.0147 110.2353 108.3255 108.0783 108.0802 125.3344 112.4853 122.1787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 11 11 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 1 15 34 1 15 34 1 15 34 35 36 37 35 36 37 35 36 37 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">179.0707 57.8063 -59.4389 57.4743 -63.7901 178.9647 -58.9199 179.8157 62.5705 -176.8057 61.1276 -55.1866 -55.1215 -177.1882 66.4976 60.9913 -61.0754 -177.3896 -178.6441 -57.3564 59.9521 -57.5029 63.7848 -178.9067 59.9917 -178.7207 -61.4121 -179.9494 58.2857 -58.09 -58.0075 -179.7724 63.8519 58.365 -63.3999 -179.7757 -178.7768 59.3791 -57.6318 59.8276 -62.0165 -179.0274 -57.4725 -179.3166 63.6725 -178.7936 59.1391 -56.9395 -57.0096 -179.077 64.8445 59.289 -62.7783 -178.8569 179.0101 57.4939 -58.9324 -59.9885 178.4953 62.069 57.7599 -63.7562 179.8175 179.5515 58.4268 -59.2558 -58.5509 -179.6756 62.6418 57.8231 -63.3015 179.0158 178.2342 60.5956 -64.0831 -60.3032 -177.9418 57.3795 57.0254 -60.6131 174.7082 60.2477 -60.2998 179.9683 -178.3218 61.1306 -58.6012 -61.2084 178.244 58.5121 116.3563 -64.0859 -123.7338 55.8239 0.3036 179.8614</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">211</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 48584 LenC2= 7839 LenP2D= 24196.</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= 210 RedAO= T EigKep= 1.16D-03 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 14 out of a maximum of 211</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="105">0.00241 0.00302 0.00332 0.00336 0.00348 0.00357 0.00362 0.00365 0.00380 0.00390 0.00481 0.03431 0.03444 0.03449 0.03453 0.03476 0.03493 0.03540 0.03596 0.03623 0.03814 0.04764 0.04798 0.04802 0.04806 0.04813 0.04827 0.04841 0.04858 0.04870 0.05381 0.05533 0.05605 0.05986 0.08148 0.08281 0.08358 0.08418 0.08435 0.08442 0.08446 0.08454 0.08459 0.10318 0.11867 0.12062 0.12226 0.12260 0.12270 0.12279 0.12285 0.12291 0.12295 0.12384 0.15977 0.16000 0.16050 0.16898 0.19396 0.21203 0.21904 0.21907 0.21911 0.21931 0.21981 0.22097 0.22202 0.22275 0.23228 0.25479 0.26527 0.28969 0.29196 0.29233 0.29340 0.29373 0.29406 0.29492 0.29780 0.29940 0.30491 0.32792 0.33838 0.33960 0.33987 0.33993 0.33999 0.34012 0.34021 0.34023 0.34027 0.34029 0.34037 0.34047 0.34062 0.34074 0.34118 0.34134 0.34171 0.34242 0.34267 0.34275 0.34439 0.35779 0.90801</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00032480D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00077684 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="201">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="201">3.61066 3.58445 2.31366 2.92008 2.92011 2.09783 2.09818 2.91944 2.09751 2.09785 2.92017 2.09811 2.09811 2.92177 2.09652 2.09742 2.92024 2.09820 2.09842 2.92966 2.09367 2.09690 2.92109 2.09829 2.09835 2.88933 2.08994 2.08857 2.91780 2.09631 2.09642 2.88449 2.07782 2.09105 2.09109 2.08933 1.97671 1.90681 1.90848 1.90667 1.90678 1.85440 1.97423 1.90630 1.90731 1.90799 1.90899 1.85523 1.97761 1.90763 1.90713 1.90708 1.90645 1.85386 1.97126 1.90819 1.90832 1.90559 1.90951 1.85751 1.97846 1.90684 1.90752 1.90651 1.90665 1.85370 1.94875 1.90277 1.90718 1.92063 1.91658 1.86599 1.97812 1.90853 1.90819 1.90569 1.90567 1.85350 1.96085 1.91375 1.92025 1.88205 1.90824 1.87644 1.97221 1.90505 1.90494 1.91186 1.91198 1.85404 1.92151 1.82492 1.81400 1.98255 1.98072 1.92600 1.93699 1.93687 1.94707 1.87759 1.88130 1.88121 2.10528 1.94538 2.23249 -3.13405 1.01998 -1.00288 1.01963 -1.10953 -3.13239 -1.00317 -3.13233 1.12800 -3.13073 1.02120 -1.00066 -1.00115 -3.13239 1.12893 1.02063 -1.11062 -3.13249 -3.12222 -0.99679 1.03042 -0.99401 1.13142 -3.12455 1.03074 -3.12702 -1.09981 -3.13969 1.01297 -1.00848 -1.00813 -3.13866 1.12308 1.01304 -1.11749 -3.13893 -3.12797 1.02941 -1.00427 1.02832 -1.09748 -3.13117 -0.99810 -3.12390 1.12560 -3.13916 1.01355 -1.00897 -1.00845 -3.13892 1.12174 1.01233 -1.11814 -3.14066 3.11494 1.02239 -1.03790 -1.05279 3.13785 1.07756 0.99668 -1.09586 3.12703 3.14002 1.00817 -1.01125 -1.01112 3.14022 1.12079 1.00842 -1.12343 3.14033 -3.03367 1.20986 -1.00888 -0.92281 -2.96246 1.10198 1.11237 -0.92729 3.13716 1.04070 -1.04611 3.13899 -3.11445 1.08192 -1.01617 -1.08726 3.10912 1.01102 1.46248 -1.68690 -2.72542 0.40838 -0.47842 2.65538</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="201">0.00026 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00007 -0.00011 0.00003 0.00006 0.00010 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00014 0.00017 0.00016 0.00017 0.00019 0.00018 0.00016 0.00019 0.00018 0.00029 0.00027 0.00027 0.00027 0.00025 0.00025 0.00027 0.00025 0.00025 0.00023 0.00021 0.00022 0.00019 0.00017 0.00019 0.00022 0.00019 0.00021 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00004 0.00002 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 0.00019 0.00018 0.00019 0.00017 0.00017 0.00017 0.00018 0.00017 0.00017 -0.00005 -0.00007 -0.00002 -0.00006 -0.00007 -0.00003 -0.00006 -0.00007 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00033 -0.00024 -0.00046 -0.00034 -0.00025 -0.00047 -0.00033 -0.00024 -0.00046 -0.00010 -0.00012 -0.00012 -0.00011 -0.00013 -0.00013 -0.00011 -0.00013 -0.00012 0.00109 0.00096 0.00101 0.00088 0.00121 0.00108</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="201">3.61093 3.58433 2.31367 2.92009 2.92010 2.09783 2.09818 2.91944 2.09751 2.09784 2.92016 2.09811 2.09811 2.92178 2.09652 2.09740 2.92024 2.09820 2.09841 2.92967 2.09366 2.09689 2.92107 2.09829 2.09835 2.88930 2.08994 2.08856 2.91780 2.09631 2.09642 2.88444 2.07780 2.09105 2.09109 2.08933 1.97668 1.90679 1.90850 1.90667 1.90680 1.85441 1.97426 1.90627 1.90732 1.90799 1.90899 1.85523 1.97764 1.90763 1.90712 1.90708 1.90643 1.85386 1.97120 1.90819 1.90834 1.90559 1.90953 1.85752 1.97842 1.90683 1.90755 1.90651 1.90666 1.85371 1.94876 1.90276 1.90720 1.92061 1.91657 1.86599 1.97814 1.90852 1.90817 1.90570 1.90567 1.85350 1.96080 1.91374 1.92022 1.88210 1.90826 1.87645 1.97219 1.90506 1.90496 1.91186 1.91197 1.85405 1.92145 1.82476 1.81391 1.98262 1.98077 1.92615 1.93698 1.93688 1.94707 1.87760 1.88129 1.88121 2.10533 1.94535 2.23248 -3.13386 1.02019 -1.00266 1.01985 -1.10929 -3.13214 -1.00296 -3.13211 1.12823 -3.13021 1.02170 -1.00015 -1.00067 -3.13195 1.12939 1.02113 -1.11014 -3.13200 -3.12176 -0.99637 1.03088 -0.99358 1.13181 -3.12413 1.03117 -3.12663 -1.09938 -3.13956 1.01312 -1.00835 -1.00798 -3.13848 1.12323 1.01318 -1.11732 -3.13879 -3.12800 1.02941 -1.00429 1.02833 -1.09744 -3.13115 -0.99812 -3.12389 1.12559 -3.13889 1.01382 -1.00869 -1.00821 -3.13869 1.12198 1.01259 -1.11789 -3.14040 3.11492 1.02235 -1.03794 -1.05283 3.13779 1.07750 0.99663 -1.09594 3.12696 3.14001 1.00817 -1.01127 -1.01113 3.14023 1.12078 1.00842 -1.12341 3.14033 -3.03404 1.20968 -1.00938 -0.92318 -2.96265 1.10148 1.11204 -0.92742 3.13670 1.04058 -1.04624 3.13885 -3.11459 1.08177 -1.01632 -1.08739 3.10897 1.01088 1.46373 -1.68571 -2.72431 0.40944 -0.47706 2.65670</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">0.000029 0.000004 0.003860 0.000777</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">-3.287882e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 15 15 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9107 1.8968 1.2243 1.5452 1.5453 1.1101 1.1103 1.5449 1.11 1.1101 1.5453 1.1103 1.1103 1.5461 1.1094 1.1099 1.5453 1.1103 1.1104 1.5503 1.1079 1.1096 1.5458 1.1104 1.1104 1.529 1.1059 1.1052 1.544 1.1093 1.1094 1.5264 1.0995 1.1065 1.1066 1.1056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 1 1 1 11 11 15 12 12 12 35 35 36 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 11 15 34 15 34 34 35 36 37 36 37 37 3 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">113.2574 109.2519 109.3479 109.2441 109.2507 106.2491 113.1151 109.2229 109.281 109.32 109.3769 106.297 113.3085 109.2994 109.2705 109.2675 109.2314 106.2186 112.945 109.3311 109.3387 109.1823 109.4068 106.4274 113.3575 109.2538 109.293 109.2351 109.2432 106.2095 111.6554 109.0208 109.2731 110.0442 109.8119 106.9133 113.3377 109.3507 109.3312 109.1882 109.1869 106.1978 112.3482 109.6497 110.0221 107.8338 109.3342 107.5121 112.9995 109.1516 109.1449 109.5416 109.5482 106.2286 110.0944 104.56 103.9346 113.5915 113.4867 110.3518 110.9811 110.9747 111.5591 107.5782 107.7904 107.7852 120.6239 111.4622 127.9123</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 11 11 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 1 15 34 1 15 34 1 15 34 35 36 37 35 36 37 35 36 37 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-179.5676 58.4406 -57.4608 58.4203 -63.5715 -179.4729 -57.4772 -179.4691 64.6296 -179.3778 58.5106 -57.3337 -57.3614 -179.4729 64.6828 58.4776 -63.6339 -179.4782 -178.89 -57.1118 59.0389 -56.9526 64.8257 -179.0237 59.0569 -179.1649 -63.0142 -179.891 58.0388 -57.7817 -57.7617 -179.8319 64.3476 58.043 -64.0272 -179.8477 -179.2195 58.9811 -57.5406 58.9184 -62.8809 -179.4027 -57.1867 -178.986 64.4922 -179.8608 58.0723 -57.8097 -57.7801 -179.847 64.2709 58.0022 -64.0646 -179.9467 178.4727 58.5787 -59.4675 -60.3204 179.7857 61.7394 57.1056 -62.7884 179.1654 179.9098 57.7638 -57.9406 -57.9328 179.9212 64.2168 57.7783 -64.3677 179.9279 -173.8163 69.3201 -57.8045 -52.8729 -169.7366 63.1389 63.734 -53.1296 179.7458 59.628 -59.9375 179.8507 -178.4449 61.9896 -58.2222 -62.2953 178.1392 57.9274 83.794 -96.6524 -156.155 23.3986 -27.4117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.8590"
                                 y3="1.5118"
                                 z3="-0.0214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.0088"
                                 y3="-2.2027"
                                 z3="0.7866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.7162"
                                 y3="-0.9427"
                                 z3="-1.5245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.8603"
                                 y3="0.6456"
                                 z3="-0.0293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5412"
                                 y3="-0.0176"
                                 z3="0.3732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.0943"
                                 y3="-0.2060"
                                 z3="0.2873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.6553" y3="0.8665" z3="0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.4055"
                                 y3="0.4262"
                                 z3="-0.1868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.9774" y3="0.1914" z3="0.3840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.6399"
                                 y3="-0.4247"
                                 z3="0.1308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1733"
                                 y3="1.0904"
                                 z3="0.0506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.9491"
                                 y3="0.1891"
                                 z3="-0.3669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.5036"
                                 y3="0.4410"
                                 z3="0.4374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.1386"
                                 y3="-0.6995"
                                 z3="-0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.7354"
                                 y3="-0.8688"
                                 z3="-0.2984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.8411"
                                 y3="0.8570"
                                 z3="-1.1058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.9523"
                                 y3="1.6124"
                                 z3="0.4810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.4500"
                                 y3="-0.9857"
                                 z3="-0.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.5444"
                                 y3="-0.2157"
                                 z3="1.4517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.1443"
                                 y3="-0.3771"
                                 z3="1.3696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9818"
                                 y3="-1.1901"
                                 z3="-0.1841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.6441"
                                 y3="1.0824"
                                 z3="-1.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.5716"
                                 y3="1.8265"
                                 z3="0.5369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.3533"
                                 y3="0.5920"
                                 z3="-1.2699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.5198"
                                 y3="1.4125"
                                 z3="0.2794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.0538"
                                 y3="-0.7599"
                                 z3="-0.1550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9837"
                                 y3="-0.0412"
                                 z3="1.4559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6998"
                                 y3="-0.5757"
                                 z3="1.2159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.5135"
                                 y3="-1.4173"
                                 z3="-0.3195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.0670"
                                 y3="2.0474"
                                 z3="0.5769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.1582"
                                 y3="1.3135"
                                 z3="-1.0243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.9001"
                                 y3="0.3381"
                                 z3="-1.4516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.0941"
                                 y3="1.1743"
                                 z3="0.0907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.5569"
                                 y3="0.3044"
                                 z3="1.5217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.2321"
                                 y3="-0.8431"
                                 z3="1.0454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.0370"
                                 y3="-1.6828"
                                 z3="-0.5061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.0648"
                                 y3="-0.2432"
                                 z3="-0.3992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 Cl 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">231.03379999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22Cl2O/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,15,1,2,3/CRV:12.3,15.1/rA:37ClClO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.895281 0.000000 3.096752 2.648471 0.000000 7.767751 7.480845 6.928829 0.000000 6.592218 5.978968 5.665451 1.530315 0.000000 9.121826 8.360403 8.051662 1.532388 2.561483 0.000000 5.243672 5.382495 4.704076 2.525636 1.530659 3.909596 0.000000 10.323073 9.822814 9.320340 2.559489 3.929806 1.530913 5.083849 0.000000 4.120027 3.883708 3.525561 3.886522 2.527280 5.088165 1.530123 6.412672 0.000000 11.661814 10.816014 10.500340 3.931482 5.120667 2.559766 6.427332 1.532529 7.646368 0.000000 2.719512 3.841258 2.999163 5.053846 3.889633 6.404646 2.528213 7.611552 1.532819 8.942844 0.000000 12.880851 12.249189 11.777106 5.120376 6.453809 3.929830 7.643963 2.560967 8.958028 1.529203 10.171019 0.000000 1.787238 2.714096 2.410161 6.384269 5.066009 7.626875 3.894932 8.930952 2.539062 10.184991 1.530043 11.483671 0.000000 14.171198 13.258585 12.943000 6.420778 7.638898 5.078671 8.932381 3.902055 10.163828 2.519280 11.452960 1.521232 12.702357 0.000000 2.646972 1.741052 1.228475 6.772672 5.386845 7.879502 4.444718 9.232851 3.032533 10.393666 2.529906 11.732493 1.520102 12.877791 0.000000 7.803603 7.737188 6.812666 1.097229 2.154555 2.154346 2.735697 2.757952 4.152526 4.195571 5.151305 5.204203 6.542915 6.574656 6.846943 0.000000 7.828086 7.943884 7.417510 1.097074 2.158639 2.155983 2.752249 2.805569 4.179856 4.227388 5.170058 5.264288 6.561457 6.624370 7.175594 1.760945 0.000000 6.786285 5.668076 5.350230 2.158946 1.096716 2.788861 2.161937 4.200265 2.747027 5.226844 4.180020 6.608532 5.186533 7.694552 5.189322 2.505015 3.063536 0.000000 6.793954 5.935365 6.087710 2.160276 1.096547 2.803197 2.163332 4.243208 2.768608 5.268072 4.182137 6.670184 5.190603 7.753618 5.600507 3.061523 2.503276 1.765292 0.000000 9.303883 8.375306 8.395426 2.156732 2.810371 1.096881 4.221800 2.158309 5.246562 2.786559 6.618564 4.220488 7.747816 5.198281 8.069304 3.057603 2.483663 3.144910 2.606198 0.000000 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">0.74383 1.22403 0.97421 1.01117 1.08641 0.92525 1.79153 1.79478 1.80204 0.22817 0.22805 0.22724 0.78181 0.82118 0.91633 0.70209 0.78755 0.91587 0.74385 1.22399 0.97470 1.01028 1.09693 0.89957 1.79901 1.79313 1.79603 0.22756 0.22751 0.22717 0.87557 0.80673 0.84471 0.91129 0.71125 0.78204 1.13258 0.85906 0.98782 0.84078 0.99044 1.29725 1.07483 0.33517 0.39444 0.16955 1.17427 0.81419 0.72493 0.60421 0.86699 0.89132 0.91504 0.04818 0.15648 0.19993 1.17426 0.81419 0.72489 0.60576 0.86775 0.89150 0.91587 0.05180 0.15252 0.20516 1.17427 0.81419 0.72497 0.60372 0.86762 0.89224 0.91334 0.04927 0.15757 0.19867 1.17426 0.81419 0.72483 0.61020 0.86342 0.89238 0.91944 0.04071 0.14942 0.20222 1.17427 0.81420 0.72533 0.60246 0.86752 0.89281 0.91270 0.04690 0.15629 0.19324 1.17425 0.81419 0.72388 0.61619 0.86430 0.89473 0.92148 0.03802 0.15007 0.19119 1.17428 0.81421 0.72637 0.59660 0.86761 0.89183 0.91177 0.03858 0.15293 0.18372 1.17426 0.81418 0.72527 0.60626 0.83516 0.89836 0.94245 -0.01356 0.16404 0.19619 1.17426 0.81426 0.72623 0.58884 0.86426 0.89542 0.91533 0.05281 0.14820 0.19236 1.17439 0.81392 0.72684 0.75851 0.83346 0.81768 0.95261 0.06821 0.06908 0.30220 1.17422 0.81433 0.72684 0.66895 0.89653 0.90533 0.92029 0.17462 0.19388 0.22566 1.17466 0.81378 0.79897 0.45989 0.71605 0.87370 0.87532 0.19763 0.07865 0.04801 0.51925 0.28089 0.51947 0.27942 0.51894 0.27583 0.51932 0.27664 0.51941 0.28148 0.51923 0.28316 0.51851 0.27202 0.51886 0.27760 0.51914 0.28569 0.51928 0.28501 0.51980 0.25422 0.51868 0.27654 0.51898 0.28845 0.51890 0.28968 0.51457 0.24526 0.51197 0.23759 0.51948 0.27953 0.51954 0.27961 0.51288 0.16530 0.51564 0.27262 0.51560 0.27237 0.51617 0.26587</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5795 0.8521 2.0550</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4063</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.7037 -110.5089 -109.0825</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3286 9.7318 -0.3869</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9387 5.2561 6.6826 1.3286 9.7318 -0.3869</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-237.6392 10.7984 -11.4029 -57.6900 11.3437 34.5157 -60.4800 7.0766 -4.8419 -9.5720</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15617.0726 -921.8228 -338.6799 -95.3233 98.1010 6.1392 42.1055 -64.9823 29.4909 -2697.7897 -2558.1285 -211.9292 -10.0144 -23.5636 17.0018</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="5.976874"
                                 y3="1.655789"
                                 z3="0.248562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.099647"
                                 y3="-1.941524"
                                 z3="0.659354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.578214"
                                 y3="-1.092867"
                                 z3="-1.444906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.899747"
                                 y3="0.625865"
                                 z3="-0.11376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.570379"
                                 y3="-0.028965"
                                 z3="0.32413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.141976"
                                 y3="-0.226823"
                                 z3="0.229173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.668547"
                                 y3="0.831059"
                                 z3="-0.01074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.470988"
                                 y3="0.419866"
                                 z3="-0.221872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.998179"
                                 y3="0.160023"
                                 z3="0.404379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.714251"
                                 y3="-0.430691"
                                 z3="0.122914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.219143"
                                 y3="1.055961"
                                 z3="0.072715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.043153"
                                 y3="0.215012"
                                 z3="-0.331511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.540432"
                                 y3="0.423493"
                                 z3="0.510797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.279819"
                                 y3="-0.642172"
                                 z3="0.014803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.93228"
                                 y3="-0.802774"
                                 z3="-0.309353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.873655"
                                 y3="0.810818"
                                 z3="-1.208055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.995218"
                                 y3="1.621897"
                                 z3="0.367483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.472558"
                                 y3="-1.020228"
                                 z3="-0.165597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.599723"
                                 y3="-0.222867"
                                 z3="1.416806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.174163"
                                 y3="-0.404328"
                                 z3="1.324693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.042433"
                                 y3="-1.226219"
                                 z3="-0.24411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.688904"
                                 y3="1.037044"
                                 z3="-1.100693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.579412"
                                 y3="1.815932"
                                 z3="0.493212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.43975"
                                 y3="0.594483"
                                 z3="-1.317929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.570295"
                                 y3="1.42072"
                                 z3="0.248759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.089148"
                                 y3="-0.813744"
                                 z3="-0.116199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.975096"
                                 y3="-0.056517"
                                 z3="1.492433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.748883"
                                 y3="-0.604164"
                                 z3="1.2191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.616005"
                                 y3="-1.432301"
                                 z3="-0.346246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.119823"
                                 y3="2.027181"
                                 z3="0.59232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.253967"
                                 y3="1.261501"
                                 z3="-1.012668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.007342"
                                 y3="0.389356"
                                 z3="-1.426459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.14121"
                                 y3="1.215051"
                                 z3="0.13862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.581351"
                                 y3="0.193906"
                                 z3="1.585317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.354185"
                                 y3="-0.807553"
                                 z3="1.106379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.222099"
                                 y3="-1.634981"
                                 z3="-0.470451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.216185"
                                 y3="-0.15754"
                                 z3="-0.318001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 Cl 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">231.03379999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22Cl2O/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,15,1,2,3/CRV:12.3,15.1/rA:37ClClO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.622773 0.000000 3.518408 2.731828 0.000000 7.951930 8.436794 6.833006 0.000000 6.760964 6.946905 5.547016 1.545241 0.000000 9.311178 9.409189 7.946943 1.545254 2.580945 0.000000 5.378267 6.134581 4.587355 2.578537 1.544900 3.961913 0.000000 10.531222 10.866970 9.255929 2.581744 3.964129 1.545290 5.160278 0.000000 4.253423 4.615576 3.412648 3.959711 2.576751 5.157668 1.546136 6.504601 0.000000 11.876515 11.922188 10.432228 3.965194 5.163458 2.582528 6.507686 1.545324 7.740139 0.000000 2.827684 4.198376 2.961032 5.140311 3.949778 6.491059 2.561852 7.722014 1.550309 9.056389 0.000000 13.112339 13.355360 11.747611 5.164381 6.510468 3.965951 7.742914 2.582638 9.071397 1.545773 10.304626 0.000000 1.910678 2.836639 2.474984 6.473556 5.134194 7.715025 3.928053 9.041156 2.558083 10.297505 1.528966 11.616040 0.000000 14.442595 14.452432 12.948470 6.506132 7.739972 5.159060 9.068864 3.961203 10.316614 2.576538 11.623817 1.544033 12.874023 0.000000 2.728915 1.896810 1.224336 6.982540 5.592793 8.112665 4.575806 9.482823 3.169438 10.661797 2.556503 12.018626 1.526407 13.217050 0.000000 8.029104 8.639221 6.731027 1.110123 2.179761 2.179670 2.810118 2.805626 4.244358 4.250059 5.257096 5.277028 6.651690 6.681728 7.052098 0.000000 7.973051 8.849293 7.339258 1.110311 2.181145 2.179896 2.804304 2.814543 4.252724 4.254896 5.253259 5.286735 6.646159 6.689290 7.370710 1.776218 0.000000 6.994839 6.687540 5.210777 2.179261 1.109957 2.812673 2.180221 4.250233 2.796856 5.282627 4.242170 6.687755 5.260409 7.818491 5.411120 2.530321 3.095722 0.000000 6.938715 6.957662 5.979743 2.180147 1.110135 2.805983 2.181090 4.252654 2.814375 5.279749 4.245670 6.690751 5.259260 7.818267 5.823999 3.095368 2.540008 1.776501 0.000000 9.441591 9.423863 8.261000 2.180500 2.814555 1.110274 4.251586 2.180117 5.283805 2.810163 6.676396 4.253901 7.801454 5.276372 8.279087 3.095597 2.532144 3.146263 2.582471 0.000000 9.481382 9.214420 7.715825 2.180123 2.804883 1.110270 4.249497 2.179647 5.267825 2.811794 6.672036 4.253298 7.796876 5.276206 7.986214 2.538652 3.095557 2.579313 3.119646 1.775951 0.000000 5.492355 6.422287 4.447666 2.800754 2.179975 4.247534 1.109433 5.270457 2.179130 6.682204 2.789149 7.813583 4.219906 9.192501 4.692269 2.574765 3.114820 2.540820 3.096084 4.783654 4.447356 0.000000 5.405377 6.679751 5.311105 2.816186 2.180425 4.253385 1.109904 5.288372 2.182390 6.692879 2.778948 7.832407 4.198675 9.206362 5.142878 3.149937 2.584990 3.095880 2.529838 4.439622 4.787075 1.777410 0.000000 10.587083 11.019068 9.175345 2.811161 4.249363 2.179974 5.278201 1.110319 6.678476 2.179762 7.797788 2.809755 9.166087 4.248719 9.529140 2.577541 3.141963 4.435514 4.784626 3.095608 2.533879 5.152295 5.473953 0.000000 10.549789 11.194683 9.637523 2.809811 4.255185 2.180568 5.278305 1.110434 6.690174 2.179953 7.799961 2.811667 9.168886 4.250979 9.775190 3.125085 2.585651 4.787627 4.453219 2.537246 3.095734 5.443106 5.170632 1.776012 0.000000 4.620179 4.237625 2.835281 4.240727 2.807642 5.275265 2.175915 6.675953 1.107925 7.816454 2.192800 9.192586 2.816499 10.371214 2.849706 4.419859 4.779994 2.570489 3.151074 5.472316 5.149721 2.520977 3.092876 6.786293 7.033791 0.000000 4.526968 4.610769 4.059336 4.249695 2.800916 5.273448 2.180456 6.687135 1.109632 7.819312 2.191086 9.204853 2.788363 10.377362 3.542353 4.780982 4.454882 3.109471 2.581294 5.163718 5.436854 3.094263 2.540165 7.033647 6.824302 1.781600 0.000000 11.980932 11.936897 10.676361 4.255036 5.286656 2.813949 6.689976 2.181296 7.827179 1.110368 9.192155 2.179583 10.364737 2.803108 10.791796 4.786507 4.446415 5.470842 5.167043 2.584621 3.138918 7.037052 6.814036 3.096304 2.535899 7.953722 7.748192 0.000000 12.011867 11.769751 10.258868 4.254488 5.279877 2.811602 6.688120 2.181067 7.815033 1.110399 9.188406 2.179589 10.360101 2.801886 10.567118 4.447413 4.790369 5.163089 5.452905 3.132309 2.583829 6.813129 7.045487 2.536848 3.096331 7.733364 7.930847 1.775888 0.000000 2.901525 4.963312 4.001487 5.259118 4.232878 6.665023 2.793411 7.801716 2.186250 9.181631 1.105949 10.364531 2.143967 11.722235 3.479463 5.445706 5.135995 4.771409 4.424648 6.786963 7.018378 3.123465 2.551105 7.927725 7.721641 3.104053 2.542125 9.272043 9.442649 0.000000 3.026613 4.599230 2.735600 5.269995 4.251818 6.683215 2.805983 7.810802 2.190498 9.196847 1.105223 10.372550 2.162913 11.734900 2.751839 5.151097 5.439545 4.450933 4.791306 7.039823 6.813523 2.576369 3.119025 7.728608 7.926893 2.543049 3.106158 9.461121 9.293928 1.783326 0.000000 13.152925 13.475043 11.680002 5.278886 6.683865 4.249924 7.817841 2.808034 9.192605 2.178329 10.357262 1.109319 11.709193 2.181852 12.050878 5.155587 5.464318 6.802949 7.036801 4.784562 4.441682 7.730319 7.954816 2.578058 3.131975 9.268785 9.455312 3.093507 2.533991 10.455497 10.306616 0.000000 13.125947 13.621873 12.049022 5.280508 6.690128 4.252185 7.820618 2.809335 9.203920 2.178285 10.361784 1.109377 11.714343 2.181980 12.249141 5.451979 5.167121 7.039883 6.818535 4.445966 4.786048 7.929582 7.752083 3.131218 2.581479 9.454124 9.303587 2.532895 3.093513 10.303116 10.458840 1.774589 0.000000 2.423119 2.778973 3.292119 6.714021 5.308538 7.852764 4.273569 9.233733 2.840517 10.417685 2.210591 11.781501 1.099535 12.983652 2.169399 7.060496 6.839118 5.484689 5.200540 7.782918 7.967787 4.803818 4.454119 9.485229 9.329742 3.181444 2.619905 10.367486 10.505310 2.546174 3.106643 11.975258 11.855551 0.000000 14.566508 14.505135 13.184741 6.723331 7.861663 5.317317 9.238110 4.283693 10.421154 2.842266 11.767882 2.198175 12.966932 1.106535 13.361678 7.069158 6.847237 7.986438 7.782667 5.200276 5.496709 9.489529 9.331012 4.813083 4.474207 10.514654 10.363741 2.615658 3.161970 11.830166 11.980005 3.108351 2.549273 12.983080 0.000000 14.593046 14.369510 12.848792 6.723896 7.858719 5.317897 9.237763 4.284276 10.413522 2.844591 11.765977 2.198111 12.964657 1.106559 13.181661 6.843152 7.076965 7.779862 7.978498 5.497154 5.200697 9.324317 9.502843 4.471564 4.815625 10.349963 10.503677 3.167643 2.616913 11.965789 11.848363 2.547062 3.108372 13.095775 1.785631 0.000000 15.311375 15.450324 13.871921 7.361093 8.670572 6.099198 9.938795 4.781164 11.242092 3.540135 12.500505 2.204778 13.793803 1.105625 14.163172 7.459401 7.468510 8.787404 8.789610 6.266208 6.265999 10.007518 10.025286 4.937582 4.939272 11.326159 11.337223 3.818944 3.819307 12.561002 12.569842 2.531158 2.529433 13.932628 1.787294 1.787255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2710520 0.0820697 0.0789558</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= 193 193 193 193 193 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 10153 NPrTT= 48584 LenC2= 7724 LenP2D= 23783.</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= 210 RedAO= T EigKep= 1.20D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 192 192 193 193 193 MxSgAt= 37 MxSgA2= 37.</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">-1464.41931079918</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.16170029852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.257610500662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.67196361652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.510263317994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.84347264329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171509026770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89474519649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051272553202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89579616268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001050966189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89623487103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000438708355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89626235529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027484253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89626654185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004186566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89635819039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091648541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89635810546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89635811833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89635838710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89635840167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89635840197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89635840199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.89635840198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1464.89635840</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">1.460319297956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.719318657834e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.660729848841e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 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">-1.01484271e+00 3.35237108e-01 8.08493874e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">17 17 8 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">0.033393945 0.027340062 -0.007399160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008315829 -0.041295856 0.026037484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000732754 -0.010952923 -0.008944929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003569704 -0.004477291 0.001331599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003193236 0.007298470 -0.003757296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000373481 0.002500185 -0.001284419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001536225 -0.007716232 0.004415293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000189240 -0.002270258 0.001579900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001598041 0.005503066 -0.000073166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004167152 0.004438725 -0.002052268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002998755 -0.005156905 -0.002652607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002867627 -0.003167876 0.002089091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024193657 -0.008031979 0.010813137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005961909 0.001406044 -0.001361091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010874554 0.038819322 -0.023677316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000282960 0.002344024 -0.007828420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000364352 0.007667749 0.003038279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000820925 -0.007290363 -0.002949397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000372208 -0.002281853 0.007732246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000532670 -0.002348199 0.008149518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000916471 -0.007988558 -0.002767117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000241424 0.002028946 -0.007347103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000651182 0.007243017 0.003095074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000365777 0.002158209 -0.008139911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000883831 0.008126767 0.002658106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000602594 -0.006867457 -0.003356566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001052040 -0.002826942 0.007634259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000928340 -0.002026576 0.007976484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451661 -0.007866980 -0.002630605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002338078 0.004594191 0.003781930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003602814 0.000460789 -0.005337114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001385468 0.002542272 -0.007735788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010917 0.008043329 0.002211050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562451 -0.002042415 0.003596805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152510 -0.001880425 0.007011667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000032959 -0.006914428 -0.002390468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007921098 0.000888346 -0.001467181</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041295856</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009132902</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">-1464.91365855633</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374107327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082516942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374119638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374824899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007052615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373796559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010283401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374874452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010778934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374918129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000436763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374927010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374927066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374927070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91374927070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1464.91374927</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">1.459340089680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.660591612112e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.631999015670e+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=250283394.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153444 IEndB=      153444 NGot=   939524096 MDV=   693937563</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937563 LenY=   693893022</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=  22155 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="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-100.713300 -100.711708 -18.828610 -10.068966 -10.004672 -9.927630 -9.913618 -9.902653 -9.895729 -9.891701 -9.888960 -9.887740 -9.887096 -9.885787 -9.879090 -9.191633 -9.190388 -7.018002 -7.014968 -7.004073 -7.003725 -7.003189 -7.002110 -1.033591 -0.812475 -0.767936 -0.744651 -0.727546 -0.708872 -0.683891 -0.654543 -0.622499 -0.587962 -0.552540 -0.528184 -0.515404 -0.511146 -0.508377 -0.472071 -0.438987 -0.435426 -0.429368 -0.420369 -0.402828 -0.395420 -0.389580 -0.377084 -0.374480 -0.368734 -0.351066 -0.348842 -0.344743 -0.325687 -0.321495 -0.308500 -0.304417 -0.302326 -0.290801 -0.289450 -0.288414 -0.287060 -0.279554 -0.278944 -0.277937 -0.273204 -0.272653 -0.267071 -0.258757 -0.127775 -0.049957 -0.026843 0.069110 0.076009 0.080540 0.088166 0.093451 0.099561 0.108705 0.121893 0.125185 0.131576 0.136005 0.142049 0.144356 0.150725 0.155134 0.158927 0.166004 0.174013 0.174658 0.177224 0.179834 0.187740 0.191704 0.193397 0.193962 0.198111 0.210906 0.220281 0.222743 0.226936 0.229274 0.238842 0.242960 0.254074 0.262243 0.278760 0.285904 0.288204 0.297109 0.301005 0.306302 0.311567 0.318497 0.320450 0.334643 0.341393 0.345497 0.353308 0.364329 0.373029 0.377162 0.390279 0.396195 0.413652 0.434099 0.439784 0.444653 0.453122 0.472686 0.479478 0.489255 0.492592 0.500920 0.511306 0.522939 0.540638 0.547319 0.552063 0.591467 0.605493 0.611212 0.646904 0.680201 0.704610 0.707297 0.721925 0.736691 0.753717 0.778439 0.820977 0.829183 0.844080 0.870126 0.899328 0.914792 0.942584 0.955329 0.963337 0.971831 0.979889 0.994575 1.001555 1.015637 1.020441 1.022566 1.065971 1.076296 1.084436 1.096712 1.117568 1.126254 1.138190 1.162890 1.166961 1.169004 1.172112 1.176862 1.190352 1.200337 1.233348 1.304232 1.317007 1.381987 1.461013 1.546561 1.609273 5.858818 5.876176 5.884524 5.889709 5.912393 5.921722 8.681251 8.722355 22.355748 22.474792 22.514582 22.548210 22.577661 22.603694 22.625888 22.644605 22.660026 22.673569 22.683847 22.689290 41.459833 217.555222 217.612430</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">137.017070 137.016917 29.115914 15.956857 15.957707 15.956926 15.957877 15.958042 15.958040 15.958096 15.958128 15.958936 15.958166 15.958259 15.957724 21.398821 21.398357 20.479479 20.480791 20.495917 20.497901 20.498658 20.497962 2.720838 2.113473 2.902902 1.614404 1.482334 1.587171 1.656280 1.654671 1.581655 1.510211 1.455527 1.267435 1.303585 1.356934 1.475806 1.716860 1.246640 1.464667 1.703222 1.007627 1.198142 1.389127 1.409105 1.287803 1.064386 1.257234 1.283910 1.310936 1.162297 1.222166 1.085480 1.459185 1.321134 1.101064 2.274703 1.315435 1.596418 1.664077 2.199875 1.365894 1.044540 2.291248 1.012653 2.497996 1.640450 2.408457 2.840344 2.463949 1.076481 1.181332 0.987941 0.974552 1.037734 1.074893 1.098052 1.175999 1.101113 1.245396 1.177569 1.181118 1.186959 1.088528 1.293426 1.211859 1.236859 1.391232 1.196393 0.929332 0.999870 1.144371 1.282896 1.091681 1.223245 1.391230 1.310165 1.502483 1.358628 1.532184 1.480788 1.461377 1.707601 1.370580 1.489443 1.245979 1.363072 1.578427 1.375276 1.246762 1.058526 1.348070 1.504691 1.531045 1.897730 1.684977 1.817260 1.637291 1.615875 1.747250 1.685870 2.230182 1.534004 2.250758 2.192930 2.144138 1.870504 2.270577 2.010349 2.299445 3.107185 2.262512 2.797877 2.698869 1.269902 2.284402 1.158993 2.027535 2.477876 2.693959 2.835304 2.821312 2.987920 2.437289 3.115789 2.977854 2.547669 2.887328 2.752750 2.813231 2.840651 2.823874 2.811114 3.003870 3.046906 3.145379 3.116232 2.708428 2.879445 3.162154 3.158596 3.191591 3.011160 2.561379 3.066264 3.478299 2.602703 2.595355 2.685660 2.671397 2.565323 2.615199 2.615761 2.563271 2.599937 2.735920 2.662087 2.622410 2.727470 2.640867 2.700296 2.879423 2.762512 2.834083 2.919898 4.948948 16.525661 16.520613 16.559060 16.518791 16.528860 16.568789 34.766388 34.814957 57.407987 57.412358 57.410935 57.412536 57.411728 57.405980 57.398076 57.390397 57.382106 57.376865 57.375694 57.371272 105.845527 561.761252 561.824013</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.459340089680D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2829.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T01:48:37.000+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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl O 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="37">0.038477 0.048682 -0.081914 -0.395533 -0.403711 -0.395847 -0.391057 -0.385712 -0.388297 -0.357902 -0.342616 -0.371965 -0.516905 -0.700655 -0.036662 0.199867 0.201112 0.205232 0.204044 0.199113 0.197611 0.209465 0.203536 0.195172 0.195711 0.225987 0.204780 0.192562 0.191418 0.240172 0.250443 0.200996 0.200850 0.321819 0.211742 0.212027 0.217958</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="63">-9.92763 -9.91362 -9.90265 -9.89573 -9.89170 -9.88896 -9.88774 -9.88710 -9.88579 -9.87909 -9.19163 -9.19039 -7.01800 -7.01497 -7.00407 -7.00372 -7.00319 -7.00211 -1.03359 -0.81248 -0.76794 -0.74465 -0.72755 -0.70887 -0.68389 -0.65454 -0.62250 -0.58796 -0.55254 -0.52818 -0.51540 -0.51115 -0.50838 -0.47207 -0.43899 -0.43543 -0.42937 -0.42037 -0.40283 -0.39542 -0.38958 -0.37708 -0.37448 -0.36873 -0.35107 -0.34884 -0.34474 -0.32569 -0.32149 -0.30850 -0.30442 -0.30233 -0.29080 -0.28945 -0.28841 -0.28706 -0.27955 -0.27894 -0.27794 -0.27320 -0.27265 -0.26707 -0.25876</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.12778 -0.04996 -0.02684 0.06911 0.07601 0.08054 0.08817 0.09345 0.09956 0.10870 0.12189 0.12519 0.13158 0.13601 0.14205 0.14436 0.15073 0.15513 0.15893 0.16600 0.17401 0.17466 0.17722 0.17983 0.18774 0.19170 0.19340 0.19396 0.19811 0.21091 0.22028 0.22274 0.22694 0.22927 0.23884 0.24296 0.25407 0.26224 0.27876 0.28590 0.28820 0.29711 0.30101 0.30630 0.31157 0.31850 0.32045 0.33464 0.34139 0.34550 0.35331 0.36433 0.37303 0.37716 0.39028 0.39620 0.41365 0.43410 0.43978 0.44465 0.45312 0.47269 0.47948 0.48925 0.49259 0.50092 0.51131 0.52294 0.54064 0.54732 0.55206 0.59147 0.60549 0.61121 0.64690 0.68020 0.70461 0.70730 0.72193 0.73669 0.75372 0.77844 0.82098 0.82918 0.84408 0.87013 0.89933 0.91479 0.94258 0.95533 0.96334 0.97183 0.97989 0.99458 1.00155 1.01564 1.02044 1.02257 1.06597 1.07630 1.08444 1.09671 1.11757 1.12625 1.13819 1.16289 1.16696 1.16900 1.17211 1.17686 1.19035 1.20034 1.23335 1.30423 1.31701 1.38199 1.46101 1.54656 1.60927 5.85882 5.87618 5.88452 5.88971 5.91239 5.92172 8.68125 8.72235 22.35575 22.47479 22.51458 22.54821 22.57766 22.60369 22.62589 22.64460 22.66003 22.67357 22.68385 22.68929 41.45983 217.55522 217.61243</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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               <property>
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                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1464.9137493</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.587E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.065E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.254073,4.8453727,7.4087003,3.8004749,4.2758092,-0.5056624</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H22Cl2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3058062 0.5296607 0.5857956</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.97687429"
                        y3="1.65578947"
                        z3="0.24856174">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019409 0.000020411 -0.000018002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000022859 0.000012256 0.000009947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001219 -0.000009126 0.000006283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002418 0.000002678 -0.000005285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000240 -0.000004920 0.000004382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000167 -0.000000040 0.000003018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004156 0.000010958 -0.000004865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001212 0.000001635 -0.000004434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008462 -0.000010704 0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002563 -0.000000423 0.000003745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009540 0.000004441 -0.000004589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002589 0.000002358 -0.000003175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028906 -0.000041076 0.000007372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000431 -0.000000759 0.000003708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000028379 -0.000014108 0.000019340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000868 -0.000009737 -0.000004023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001289 0.000000432 -0.000010597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000250 -0.000001059 0.000007949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001119 0.000010455 0.000000991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001290 0.000010340 0.000002231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000222 -0.000000849 0.000009176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000297 -0.000009378 -0.000005628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000588 -0.000001462 -0.000012603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000351 -0.000009739 -0.000003185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000585 0.000000870 -0.000010665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000167 0.000003745 0.000008848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002345 0.000009931 0.000000261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000278 0.000010796 0.000003021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000145 -0.000000524 0.000009910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003934 0.000002716 -0.000011611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002640 -0.000007968 -0.000005102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000384 -0.000009956 -0.000002756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000464 0.000001252 -0.000010134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003290 0.000016690 0.000000955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000000070 0.000009990 0.000003809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000334 -0.000000367 0.000010035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001804 0.000000242 0.000000158</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.09964661"
                        y3="-1.94152391"
                        z3="0.65935373"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.57821392"
                        y3="-1.09286743"
                        z3="-1.44490586"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8997475"
                        y3="0.62586463"
                        z3="-0.11375955"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.57037874"
                        y3="-0.02896516"
                        z3="0.32413042"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.14197593"
                        y3="-0.22682259"
                        z3="0.22917337"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.66854666"
                        y3="0.83105879"
                        z3="-0.01074011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.47098767"
                        y3="0.41986586"
                        z3="-0.22187176"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.99817932"
                        y3="0.1600226"
                        z3="0.40437877"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.71425112"
                        y3="-0.43069066"
                        z3="0.12291358"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.21914294"
                        y3="1.05596109"
                        z3="0.07271535"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.04315304"
                        y3="0.21501232"
                        z3="-0.33151125"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.54043164"
                        y3="0.42349257"
                        z3="0.51079674"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-8.27981862"
                        y3="-0.6421715"
                        z3="0.01480274"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.93227974"
                        y3="-0.80277375"
                        z3="-0.30935259"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.87365471"
                        y3="0.8108176"
                        z3="-1.20805546"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.9952179"
                        y3="1.62189716"
                        z3="0.36748286"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.47255755"
                        y3="-1.02022826"
                        z3="-0.16559684"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.59972259"
                        y3="-0.22286663"
                        z3="1.41680616"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.17416344"
                        y3="-0.4043278"
                        z3="1.32469345"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.04243312"
                        y3="-1.22621941"
                        z3="-0.24410979"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.68890406"
                        y3="1.03704413"
                        z3="-1.10069278"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.57941172"
                        y3="1.81593183"
                        z3="0.49321216"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.43975039"
                        y3="0.59448328"
                        z3="-1.31792896"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.57029517"
                        y3="1.42071989"
                        z3="0.24875893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.08914845"
                        y3="-0.81374355"
                        z3="-0.11619941"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.97509569"
                        y3="-0.05651681"
                        z3="1.49243287"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.7488831"
                        y3="-0.60416384"
                        z3="1.21910038"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.61600494"
                        y3="-1.43230077"
                        z3="-0.34624625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.11982289"
                        y3="2.02718149"
                        z3="0.59232043"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.25396711"
                        y3="1.26150099"
                        z3="-1.01266829"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.00734223"
                        y3="0.38935563"
                        z3="-1.42645906"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.14121005"
                        y3="1.21505144"
                        z3="0.13862031"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.58135061"
                        y3="0.1939059"
                        z3="1.58531679"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.35418451"
                        y3="-0.80755305"
                        z3="1.10637909"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.22209873"
                        y3="-1.63498108"
                        z3="-0.47045127"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.21618459"
                        y3="-0.15754042"
                        z3="-0.31800065"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">231.03379999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22Cl2O/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,15,1,2,3/CRV:12.3,15.1/rA:37ClClO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100956</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H22Cl2O)]</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="5.97687"
                        y3="1.65579"
                        z3="0.24856"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.09965"
                        y3="-1.94152"
                        z3="0.65935"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.57821"
                        y3="-1.09287"
                        z3="-1.44491"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.89975"
                        y3="0.62587"
                        z3="-0.11376"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.57038"
                        y3="-0.02897"
                        z3="0.32413"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.14198"
                        y3="-0.22682"
                        z3="0.22917"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.66855"
                        y3="0.83106"
                        z3="-0.01074"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.47099"
                        y3="0.41987"
                        z3="-0.22187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.99818"
                        y3="0.16002"
                        z3="0.40438"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.71425"
                        y3="-0.43069"
                        z3="0.12291"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.21914"
                        y3="1.05596"
                        z3="0.07272"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-7.04315"
                        y3="0.21501"
                        z3="-0.33151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.54043"
                        y3="0.42349"
                        z3="0.5108"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-8.27982"
                        y3="-0.64217"
                        z3="0.0148"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.93228"
                        y3="-0.80277"
                        z3="-0.30935"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.87366"
                        y3="0.81082"
                        z3="-1.20806"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.99522"
                        y3="1.6219"
                        z3="0.36748"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.47256"
                        y3="-1.02023"
                        z3="-0.1656"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.59972"
                        y3="-0.22287"
                        z3="1.41681"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.17416"
                        y3="-0.40433"
                        z3="1.32469"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.04243"
                        y3="-1.22622"
                        z3="-0.24411"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.6889"
                        y3="1.03704"
                        z3="-1.10069"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.57941"
                        y3="1.81593"
                        z3="0.49321"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.43975"
                        y3="0.59448"
                        z3="-1.31793"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.57029"
                        y3="1.42072"
                        z3="0.24876"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.08915"
                        y3="-0.81374"
                        z3="-0.1162"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9751"
                        y3="-0.05652"
                        z3="1.49243"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.74888"
                        y3="-0.60416"
                        z3="1.2191"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.61601"
                        y3="-1.4323"
                        z3="-0.34625"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.11982"
                        y3="2.02718"
                        z3="0.59232"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.25397"
                        y3="1.2615"
                        z3="-1.01267"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.00734"
                        y3="0.38936"
                        z3="-1.42646"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.14121"
                        y3="1.21505"
                        z3="0.13862"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.58135"
                        y3="0.19391"
                        z3="1.58532"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.35418"
                        y3="-0.80755"
                        z3="1.10638"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-8.2221"
                        y3="-1.63498"
                        z3="-0.47045"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-9.21618"
                        y3="-0.15754"
                        z3="-0.3180"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
               </bondArray>
               <formula concise="C 12 H 22 Cl 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">231.03379999999987</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/C12H22Cl2O/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,15,1,2,3/CRV:12.3,15.1/rA:37ClClO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/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-6872.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=000100956-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100956</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">35 35 16 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="37">34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="37">3 3 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="37">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">0.000101 0.000021 0.102020 0.026693</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">-1.314838e-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">1104.3387550326</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="5.976874"
                                 y3="1.655789"
                                 z3="0.248562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.099647"
                                 y3="-1.941524"
                                 z3="0.659354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.578214"
                                 y3="-1.092867"
                                 z3="-1.444906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.899747"
                                 y3="0.625865"
                                 z3="-0.11376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.570379"
                                 y3="-0.028965"
                                 z3="0.32413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.141976"
                                 y3="-0.226823"
                                 z3="0.229173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.668547"
                                 y3="0.831059"
                                 z3="-0.01074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.470988"
                                 y3="0.419866"
                                 z3="-0.221872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.998179"
                                 y3="0.160023"
                                 z3="0.404379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.714251"
                                 y3="-0.430691"
                                 z3="0.122914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.219143"
                                 y3="1.055961"
                                 z3="0.072715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.043153"
                                 y3="0.215012"
                                 z3="-0.331511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.540432"
                                 y3="0.423493"
                                 z3="0.510797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.279819"
                                 y3="-0.642172"
                                 z3="0.014803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.93228"
                                 y3="-0.802774"
                                 z3="-0.309353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.873655"
                                 y3="0.810818"
                                 z3="-1.208055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.995218"
                                 y3="1.621897"
                                 z3="0.367483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.472558"
                                 y3="-1.020228"
                                 z3="-0.165597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.599723"
                                 y3="-0.222867"
                                 z3="1.416806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.174163"
                                 y3="-0.404328"
                                 z3="1.324693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.042433"
                                 y3="-1.226219"
                                 z3="-0.24411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.688904"
                                 y3="1.037044"
                                 z3="-1.100693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.579412"
                                 y3="1.815932"
                                 z3="0.493212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.43975"
                                 y3="0.594483"
                                 z3="-1.317929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.570295"
                                 y3="1.42072"
                                 z3="0.248759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.089148"
                                 y3="-0.813744"
                                 z3="-0.116199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.975096"
                                 y3="-0.056517"
                                 z3="1.492433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.748883"
                                 y3="-0.604164"
                                 z3="1.2191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.616005"
                                 y3="-1.432301"
                                 z3="-0.346246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.119823"
                                 y3="2.027181"
                                 z3="0.59232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.253967"
                                 y3="1.261501"
                                 z3="-1.012668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.007342"
                                 y3="0.389356"
                                 z3="-1.426459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.14121"
                                 y3="1.215051"
                                 z3="0.13862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.581351"
                                 y3="0.193906"
                                 z3="1.585317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.354185"
                                 y3="-0.807553"
                                 z3="1.106379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.222099"
                                 y3="-1.634981"
                                 z3="-0.470451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.216185"
                                 y3="-0.15754"
                                 z3="-0.318001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 Cl 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">231.03379999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22Cl2O/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,15,1,2,3/CRV:12.3,15.1/rA:37ClClO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.622773 0.000000 3.518408 2.731829 0.000000 7.951929 8.436794 6.833006 0.000000 6.760964 6.946906 5.547016 1.545241 0.000000 9.311178 9.409190 7.946943 1.545255 2.580945 0.000000 5.378267 6.134581 4.587354 2.578537 1.544900 3.961913 0.000000 10.531222 10.866970 9.255929 2.581744 3.964129 1.545290 5.160279 0.000000 4.253423 4.615577 3.412648 3.959710 2.576751 5.157668 1.546135 6.504601 0.000000 11.876514 11.922188 10.432228 3.965194 5.163457 2.582528 6.507687 1.545324 7.740138 0.000000 2.827684 4.198376 2.961032 5.140310 3.949779 6.491059 2.561852 7.722015 1.550309 9.056389 0.000000 13.112339 13.355360 11.747611 5.164382 6.510468 3.965951 7.742914 2.582638 9.071397 1.545773 10.304626 0.000000 1.910677 2.836640 2.474985 6.473556 5.134194 7.715025 3.928054 9.041156 2.558084 10.297505 1.528966 11.616040 0.000000 14.442595 14.452432 12.948471 6.506133 7.739972 5.159060 9.068865 3.961204 10.316614 2.576539 11.623818 1.544034 12.874024 0.000000 2.728915 1.896811 1.224335 6.982540 5.592793 8.112665 4.575806 9.482824 3.169438 10.661797 2.556503 12.018626 1.526408 13.217051 0.000000 8.029104 8.639221 6.731027 1.110122 2.179760 2.179670 2.810118 2.805626 4.244358 4.250059 5.257096 5.277028 6.651690 6.681729 7.052099 0.000000 7.973051 8.849294 7.339258 1.110310 2.181144 2.179897 2.804304 2.814543 4.252723 4.254896 5.253259 5.286735 6.646159 6.689290 7.370710 1.776217 0.000000 6.994839 6.687541 5.210778 2.179261 1.109957 2.812673 2.180221 4.250233 2.796857 5.282626 4.242170 6.687755 5.260409 7.818491 5.411121 2.530320 3.095722 0.000000 6.938715 6.957663 5.979743 2.180147 1.110135 2.805983 2.181091 4.252654 2.814375 5.279748 4.245671 6.690750 5.259261 7.818267 5.824000 3.095368 2.540008 1.776501 0.000000 9.441590 9.423863 8.261000 2.180500 2.814554 1.110274 4.251586 2.180118 5.283805 2.810163 6.676395 4.253901 7.801454 5.276372 8.279087 3.095596 2.532143 3.146262 2.582471 0.000000 9.481381 9.214420 7.715825 2.180123 2.804882 1.110269 4.249497 2.179647 5.267824 2.811794 6.672035 4.253298 7.796876 5.276207 7.986214 2.538652 3.095556 2.579313 3.119646 1.775951 0.000000 5.492355 6.422287 4.447666 2.800753 2.179975 4.247534 1.109433 5.270457 2.179130 6.682204 2.789149 7.813583 4.219907 9.192502 4.692269 2.574765 3.114820 2.540820 3.096084 4.783653 4.447355 0.000000 5.405377 6.679751 5.311104 2.816186 2.180425 4.253386 1.109904 5.288373 2.182390 6.692879 2.778948 7.832408 4.198675 9.206363 5.142878 3.149937 2.584991 3.095880 2.529839 4.439622 4.787075 1.777411 0.000000 10.587083 11.019068 9.175345 2.811160 4.249362 2.179974 5.278201 1.110319 6.678475 2.179762 7.797788 2.809755 9.166087 4.248720 9.529139 2.577541 3.141963 4.435513 4.784626 3.095607 2.533878 5.152295 5.473953 0.000000 10.549788 11.194683 9.637522 2.809812 4.255185 2.180568 5.278305 1.110434 6.690174 2.179953 7.799961 2.811667 9.168886 4.250980 9.775190 3.125085 2.585651 4.787626 4.453218 2.537246 3.095734 5.443106 5.170632 1.776013 0.000000 4.620179 4.237626 2.835282 4.240727 2.807642 5.275265 2.175915 6.675953 1.107926 7.816453 2.192800 9.192585 2.816500 10.371214 2.849707 4.419860 4.779994 2.570489 3.151074 5.472315 5.149720 2.520978 3.092876 6.786293 7.033790 0.000000 4.526967 4.610769 4.059336 4.249695 2.800917 5.273448 2.180456 6.687136 1.109632 7.819312 2.191086 9.204853 2.788363 10.377363 3.542354 4.780982 4.454883 3.109471 2.581295 5.163717 5.436854 3.094264 2.540166 7.033647 6.824302 1.781600 0.000000 11.980931 11.936897 10.676361 4.255036 5.286656 2.813948 6.689976 2.181296 7.827178 1.110368 9.192154 2.179582 10.364737 2.803108 10.791796 4.786507 4.446414 5.470841 5.167042 2.584621 3.138918 7.037052 6.814037 3.096304 2.535900 7.953721 7.748192 0.000000 12.011867 11.769751 10.258868 4.254488 5.279877 2.811602 6.688121 2.181067 7.815032 1.110399 9.188407 2.179589 10.360102 2.801886 10.567118 4.447413 4.790369 5.163089 5.452905 3.132309 2.583829 6.813129 7.045488 2.536848 3.096332 7.733364 7.930847 1.775887 0.000000 2.901524 4.963312 4.001486 5.259118 4.232878 6.665023 2.793411 7.801717 2.186249 9.181631 1.105949 10.364531 2.143966 11.722236 3.479463 5.445706 5.135996 4.771409 4.424649 6.786963 7.018378 3.123465 2.551105 7.927725 7.721641 3.104053 2.542125 9.272043 9.442649 0.000000 3.026613 4.599231 2.735600 5.269994 4.251818 6.683215 2.805982 7.810803 2.190498 9.196847 1.105222 10.372550 2.162914 11.734900 2.751839 5.151097 5.439545 4.450933 4.791307 7.039822 6.813522 2.576369 3.119024 7.728608 7.926892 2.543050 3.106157 9.461121 9.293928 1.783325 0.000000 13.152924 13.475043 11.680001 5.278886 6.683865 4.249923 7.817841 2.808034 9.192604 2.178329 10.357262 1.109319 11.709193 2.181853 12.050879 5.155587 5.464318 6.802948 7.036800 4.784562 4.441682 7.730319 7.954816 2.578058 3.131975 9.268784 9.455312 3.093507 2.533992 10.455497 10.306615 0.000000 13.125946 13.621873 12.049022 5.280509 6.690128 4.252185 7.820618 2.809334 9.203920 2.178285 10.361784 1.109377 11.714343 2.181980 12.249141 5.451979 5.167121 7.039882 6.818535 4.445967 4.786048 7.929582 7.752083 3.131218 2.581479 9.454123 9.303587 2.532895 3.093512 10.303116 10.458840 1.774589 0.000000 2.423118 2.778973 3.292119 6.714021 5.308539 7.852765 4.273570 9.233733 2.840518 10.417685 2.210591 11.781501 1.099535 12.983653 2.169400 7.060496 6.839118 5.484689 5.200541 7.782918 7.967788 4.803819 4.454119 9.485229 9.329742 3.181445 2.619905 10.367486 10.505311 2.546174 3.106643 11.975258 11.855552 0.000000 14.566508 14.505136 13.184741 6.723332 7.861663 5.317317 9.238111 4.283693 10.421154 2.842267 11.767883 2.198175 12.966933 1.106535 13.361679 7.069158 6.847237 7.986438 7.782667 5.200277 5.496709 9.489529 9.331013 4.813084 4.474208 10.514654 10.363742 2.615659 3.161971 11.830166 11.980006 3.108351 2.549273 12.983081 0.000000 14.593046 14.369511 12.848792 6.723897 7.858719 5.317897 9.237763 4.284276 10.413522 2.844591 11.765977 2.198111 12.964658 1.106559 13.181662 6.843152 7.076965 7.779861 7.978497 5.497154 5.200698 9.324318 9.502844 4.471565 4.815625 10.349963 10.503678 3.167643 2.616913 11.965789 11.848363 2.547062 3.108371 13.095776 1.785631 0.000000 15.311375 15.450325 13.871921 7.361094 8.670572 6.099198 9.938796 4.781164 11.242092 3.540135 12.500505 2.204778 13.793804 1.105626 14.163173 7.459401 7.468510 8.787404 8.789610 6.266209 6.265999 10.007518 10.025287 4.937583 4.939273 11.326159 11.337224 3.818944 3.819307 12.561002 12.569842 2.531158 2.529433 13.932628 1.787294 1.787255 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H22Cl2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.295549"
                                 y3="-1.673389"
                                 z3="-0.096633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.439775"
                                 y3="1.930686"
                                 z3="-0.434752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.872372"
                                 y3="1.047538"
                                 z3="1.621016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.583067"
                                 y3="-0.618997"
                                 z3="0.124372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.242619"
                                 y3="0.038842"
                                 z3="-0.273393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.81489"
                                 y3="0.245168"
                                 z3="-0.227258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.013959"
                                 y3="-0.832488"
                                 z3="0.069966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.155222"
                                 y3="-0.404788"
                                 z3="0.183823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.326343"
                                 y3="-0.158888"
                                 z3="-0.304716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.388049"
                                 y3="0.457286"
                                 z3="-0.169722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.536981"
                                 y3="-1.065991"
                                 z3="0.034372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.728337"
                                 y3="-0.19175"
                                 z3="0.244759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.869274"
                                 y3="-0.430473"
                                 z3="-0.364186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-8.954513"
                                 y3="0.676953"
                                 z3="-0.110049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.248635"
                                 y3="0.778083"
                                 z3="0.487518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.58013"
                                 y3="-0.825226"
                                 z3="1.215166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.672243"
                                 y3="-1.605124"
                                 z3="-0.378014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.151286"
                                 y3="1.020027"
                                 z3="0.237428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.248809"
                                 y3="0.2540"
                                 z3="-1.362461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.823923"
                                 y3="0.443998"
                                 z3="-1.319546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.721468"
                                 y3="1.234796"
                                 z3="0.26732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.016743"
                                 y3="-1.059637"
                                 z3="1.155893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.096293"
                                 y3="-1.807043"
                                 z3="-0.454773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.147139"
                                 y3="-0.600738"
                                 z3="1.276684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.248469"
                                 y3="-1.395926"
                                 z3="-0.308127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.410129"
                                 y3="0.804234"
                                 z3="0.236463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.3264"
                                 y3="0.078788"
                                 z3="-1.388595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.399527"
                                 y3="0.652108"
                                 z3="-1.262804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.295831"
                                 y3="1.449213"
                                 z3="0.320751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.444835"
                                 y3="-2.026551"
                                 z3="-0.505956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.548757"
                                 y3="-1.292665"
                                 z3="1.116036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.715658"
                                 y3="-0.387424"
                                 z3="1.336611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.820341"
                                 y3="-1.182088"
                                 z3="-0.24665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.933089"
                                 y3="-0.180272"
                                 z3="-1.432972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-9.005841"
                                 y3="0.863755"
                                 z3="-1.199494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-8.903174"
                                 y3="1.659931"
                                 z3="0.395511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-9.899268"
                                 y3="0.189734"
                                 z3="0.194028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 22 Cl 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">231.03379999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H22Cl2O/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,15,1,2,3/CRV:12.3,15.1/rA:37ClClO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2710520 0.0820697 0.0789558</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= 10153 NPrTT= 48584 LenC2= 7724 LenP2D= 23783.</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= 210 RedAO= T EigKep= 1.20D-03 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 191 192 192 193 193 MxSgAt= 37 MxSgA2= 37.</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">-1464.47919210525</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.13304154673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.346150558516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.74638420728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.613342660552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.84247673410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096092526814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91047472402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067997989926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91318754860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002712824572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91361898957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431440969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91365614147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037151905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91366606500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009923526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373275547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066690470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373242207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000333397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373276850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000346432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373297239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373299003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373299056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373299062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1464.91373299065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1464.91373299</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">1.459340120837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.660591601239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.631998992379e+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=250283746.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153796 IEndB=      153796 NGot=   402653184 MDV=   157066299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   157066299 LenY=   157021758</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=  22155 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652600 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=250140880.</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= 22155 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 1.80D+02 2.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 9.87D+01 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 3.46D-01 7.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">109 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 1.93D-04 1.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 2.90D-08 1.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 4.12D-12 3.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 1.01D-15 3.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 496 with 114 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 155.36 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">202.946 -0.743 141.072 -8.860 -5.089 122.052</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">258.790 0.140 243.042 -32.085 -11.429 238.414</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">PT1621.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T01:55:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.71330 -100.71171 -18.82861 -10.06897 -10.00467 -9.92763 -9.91362 -9.90265 -9.89573 -9.89170 -9.88896 -9.88774 -9.88709 -9.88579 -9.87909 -9.19163 -9.19039 -7.01800 -7.01497 -7.00408 -7.00372 -7.00319 -7.00211 -1.03359 -0.81248 -0.76794 -0.74465 -0.72755 -0.70887 -0.68389 -0.65454 -0.62250 -0.58796 -0.55254 -0.52818 -0.51540 -0.51115 -0.50838 -0.47207 -0.43899 -0.43543 -0.42937 -0.42037 -0.40283 -0.39542 -0.38958 -0.37708 -0.37448 -0.36873 -0.35107 -0.34884 -0.34474 -0.32569 -0.32149 -0.30850 -0.30442 -0.30233 -0.29080 -0.28945 -0.28841 -0.28706 -0.27955 -0.27894 -0.27794 -0.27320 -0.27265 -0.26707 -0.25876</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.12777 -0.04996 -0.02684 0.06911 0.07601 0.08054 0.08817 0.09345 0.09956 0.10870 0.12189 0.12518 0.13158 0.13601 0.14205 0.14436 0.15072 0.15513 0.15893 0.16600 0.17401 0.17466 0.17722 0.17983 0.18774 0.19170 0.19340 0.19396 0.19811 0.21091 0.22028 0.22274 0.22694 0.22927 0.23884 0.24296 0.25407 0.26224 0.27876 0.28591 0.28821 0.29711 0.30101 0.30630 0.31157 0.31850 0.32045 0.33464 0.34139 0.34550 0.35331 0.36433 0.37303 0.37716 0.39028 0.39620 0.41365 0.43410 0.43978 0.44465 0.45312 0.47269 0.47948 0.48926 0.49259 0.50092 0.51130 0.52294 0.54064 0.54732 0.55206 0.59147 0.60550 0.61121 0.64690 0.68020 0.70461 0.70730 0.72193 0.73669 0.75372 0.77844 0.82098 0.82918 0.84408 0.87013 0.89933 0.91479 0.94258 0.95533 0.96334 0.97183 0.97989 0.99457 1.00155 1.01564 1.02044 1.02257 1.06597 1.07630 1.08444 1.09671 1.11757 1.12625 1.13819 1.16289 1.16696 1.16900 1.17211 1.17686 1.19035 1.20034 1.23335 1.30423 1.31701 1.38199 1.46101 1.54656 1.60927 5.85882 5.87618 5.88453 5.88971 5.91240 5.92172 8.68125 8.72235 22.35575 22.47479 22.51458 22.54821 22.57766 22.60369 22.62589 22.64461 22.66003 22.67357 22.68385 22.68929 41.45983 217.55522 217.61243</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Cl Cl O 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="37">-0.003775 -0.052071 -0.077273 -0.385071 -0.387140 -0.382054 -0.380374 -0.372847 -0.384542 -0.353297 -0.339897 -0.356568 -0.424898 -0.696123 0.017420 0.196151 0.194125 0.199088 0.195446 0.192749 0.193758 0.204552 0.196937 0.190461 0.189638 0.224204 0.198817 0.187862 0.188324 0.235824 0.245642 0.195211 0.194715 0.319686 0.209627 0.210010 0.215683</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.003775 -0.052071 -0.077273 0.005205 0.007393 0.004453 0.021114 0.007251 0.038480 0.022889 0.141570 0.033359 -0.105212 -0.060802 0.017420</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29542819e+00 -5.12969276e-01 -6.22600346e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.02946210e+02 -7.43234353e-01 1.41071933e+02 -8.85977093e+00 -5.08935428e+00 1.22051808e+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">-15.1099 -5.3410 -0.0028 -0.0020 -0.0019 5.3051 10.0834 24.3770 29.0378</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">-4.3888 24.3636 28.3713 37.3505 43.6226 65.1397 80.6828 86.7917 106.8670 121.3111 137.5519 141.3251 147.3711 156.3618 177.3877 222.5598 235.4595 245.4817 302.7454 316.2221 401.8975 402.5455 421.3874 479.1427 495.4429 550.9623 672.1011 710.3783 720.0838 723.2005 732.4931 754.5964 794.8087 845.2191 888.1545 896.5373 927.0904 973.2010 982.8568 994.7281 1017.9898 1022.4894 1047.0857 1054.1919 1074.1531 1079.0279 1081.1859 1085.3235 1121.5558 1133.2743 1179.8765 1184.7689 1210.2803 1211.0615 1238.9773 1244.8934 1265.3540 1275.2748 1279.6784 1286.3558 1289.4053 1297.0314 1299.9979 1302.8209 1322.8351 1335.6181 1346.5151 1352.3541 1355.9078 1357.0945 1389.7173 1456.2068 1459.8082 1460.4768 1463.5103 1464.3352 1469.8173 1475.7052 1477.6349 1481.2529 1486.0024 1488.9352 1733.9328 2949.6610 2950.2756 2952.3550 2955.0625 2959.0857 2963.4794 2967.7070 2971.3825 2971.5475 2982.5816 2987.9672 2995.5194 3004.4939 3008.9695 3015.4881 3026.3215 3036.5597 3044.4942 3067.9687 3070.4084 3075.2488 3108.3564</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.0530 7.0025 2.1917 6.6820 4.1301 1.6361 4.3551 3.7100 1.6445 3.5992 3.4459 1.8618 5.2874 2.3295 7.4893 4.3037 1.1051 3.6540 4.9918 3.4729 3.3478 14.3174 4.1133 3.1495 3.2224 9.9759 2.9487 6.6088 1.0592 1.0723 1.1090 1.1793 1.2506 1.3328 1.9077 1.7802 1.9318 1.3310 4.2308 4.1098 3.6681 1.1523 2.9880 2.9883 2.4270 2.1488 2.2096 2.0823 2.5937 1.8925 1.2919 1.5920 1.5077 1.2908 1.3714 1.2964 1.2795 1.2911 1.0225 1.1885 1.0519 1.1170 1.1175 1.2893 1.3319 1.3675 1.4503 1.6207 1.6056 1.6160 1.2173 1.0805 1.0724 1.0745 1.0654 1.0715 1.0848 1.0832 1.0425 1.0858 1.0912 1.0938 11.4478 1.0585 1.0585 1.0590 1.0591 1.0591 1.0589 1.0586 1.0591 1.0372 1.0962 1.0975 1.0993 1.0999 1.0627 1.1017 1.1040 1.1046 1.1045 1.1007 1.0993 1.1028 1.0888</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0000 0.0024 0.0010 0.0055 0.0046 0.0041 0.0167 0.0165 0.0111 0.0312 0.0384 0.0219 0.0677 0.0336 0.1388 0.1256 0.0361 0.1297 0.2696 0.2046 0.3186 1.3669 0.4303 0.4260 0.4660 1.7842 0.7848 1.9649 0.3236 0.3304 0.3506 0.3956 0.4655 0.5610 0.8866 0.8430 0.9783 0.7427 2.4080 2.3960 2.2397 0.7098 1.9302 1.9566 1.6499 1.4741 1.5218 1.4452 1.9222 1.4320 1.0596 1.3166 1.3012 1.1154 1.2403 1.1838 1.2070 1.2371 0.9865 1.1587 1.0304 1.1072 1.1127 1.2893 1.3732 1.4372 1.5492 1.7463 1.7392 1.7535 1.3851 1.3499 1.3465 1.3504 1.3445 1.3537 1.3808 1.3898 1.3412 1.4037 1.4197 1.4287 20.2785 5.4260 5.4283 5.4385 5.4488 5.4638 5.4792 5.4931 5.5093 5.3961 5.7455 5.7733 5.8118 5.8497 5.6689 5.9024 5.9575 6.0008 6.0320 6.1039 6.1059 6.1445 6.1984</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.3086 0.1235 0.1682 0.1251 0.5839 0.0153 0.4078 0.7423 0.0263 0.9631 0.6349 0.0269 0.6026 0.0646 0.9901 0.3752 0.0012 1.1139 4.7794 5.7709 3.8055 11.5370 22.5819 6.7127 11.5629 17.7059 68.0528 20.4488 17.5129 0.7099 9.5526 8.1946 18.5804 25.3445 6.1840 74.0591 53.0797 1.1281 4.6378 2.5044 2.7595 1.4513 4.9918 0.1322 0.8210 2.0919 0.7953 2.0708 16.4946 10.6103 2.0345 2.8637 1.6273 21.4792 1.5495 2.7399 0.9629 3.1061 0.4400 0.3682 0.2772 0.3950 0.6620 1.8631 0.8833 3.9005 2.9314 1.1628 0.1377 0.1553 11.3319 5.2540 0.0648 1.0587 0.2222 0.4907 1.1308 1.9558 12.4023 3.1210 4.0417 35.0267 228.6869 0.0261 0.3142 0.3768 0.7673 4.4645 30.0412 130.3091 100.4713 48.2697 0.3932 0.4763 0.2897 0.0217 13.5731 1.4147 2.5497 25.0683 201.3378 96.0285 54.7705 27.7231 4.1623</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">17 17 8 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>
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                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">231.03379999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H22Cl2O/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,15,1,2,3/CRV:12.3,15.1/rA:37ClClO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
