<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232230</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.67273"
                        y3="2.59566"
                        z3="-0.30084"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.34242"
                        y3="-0.43325"
                        z3="-1.21034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.28954"
                        y3="0.81207"
                        z3="0.76478"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.48408"
                        y3="0.12893"
                        z3="-0.11917"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.73386"
                        y3="-0.13539"
                        z3="-1.45046"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.67479"
                        y3="1.20367"
                        z3="0.6504"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.52191"
                        y3="-1.16203"
                        z3="0.72885"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.89168"
                        y3="0.67319"
                        z3="-0.44994"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.35664"
                        y3="0.60687"
                        z3="-0.50017"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.31513"
                        y3="-2.30669"
                        z3="0.10766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.72113"
                        y3="1.03415"
                        z3="0.77864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.72221"
                        y3="0.05682"
                        z3="-0.17773"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84021"
                        y3="0.89227"
                        z3="-0.06351"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.89349"
                        y3="-1.32082"
                        z3="0.02771"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.10753"
                        y3="0.39013"
                        z3="0.24014"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.15583"
                        y3="-1.83907"
                        z3="0.32867"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.25962"
                        y3="-0.98605"
                        z3="0.43544"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.79811"
                        y3="0.7167"
                        z3="-2.14721"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.07945"
                        y3="-1.05748"
                        z3="-1.95311"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.97363"
                        y3="1.28668"
                        z3="1.71058"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.73059"
                        y3="2.1945"
                        z3="0.17065"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.46837"
                        y3="-1.48214"
                        z3="0.89574"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.92863"
                        y3="-0.93172"
                        z3="1.7325"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.80386"
                        y3="1.56297"
                        z3="-1.10483"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4378"
                        y3="-0.08451"
                        z3="-1.04845"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.33632"
                        y3="1.5377"
                        z3="-1.10099"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3725"
                        y3="-2.04977"
                        z3="-0.02043"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.27001"
                        y3="-3.19932"
                        z3="0.74298"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.91774"
                        y3="-2.5899"
                        z3="-0.87449"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.27604"
                        y3="1.85551"
                        z3="1.35055"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.82912"
                        y3="0.17992"
                        z3="1.45885"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.73102"
                        y3="1.34948"
                        z3="0.49018"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.02189"
                        y3="-1.97713"
                        z3="-0.0589"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.96139"
                        y3="1.06137"
                        z3="0.32531"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.27856"
                        y3="-2.91002"
                        z3="0.4833"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.2425"
                        y3="-1.39219"
                        z3="0.67314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C14H19ClO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.6015999999999</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/C14H19ClO2/c1-3-14(4-2)9-16-13(17-10-14)11-7-5-6-8-12(11)15/h5-8,13H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,16,17,14,15,5,6,12,13,9,4,1,2,3/E:(1,2)(3,4)(9,10)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:36ClOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s8;s9;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/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-7208.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=000232230.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">13 5 9 6 9 5 6 7 8 18 19 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 13 14 15 16 33 17 34 17 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.728 1.4431 1.4404 1.4441 1.4352 1.5508 1.5499 1.545 1.545 1.1026 1.1056 1.1046 1.1023 1.5249 1.1137 1.1071 1.5257 1.1083 1.1093 1.5071 1.1081 1.0957 1.0966 1.0967 1.0954 1.0973 1.0966 1.4003 1.4034 1.3966 1.3974 1.0945 1.3983 1.0894 1.3991 1.089 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 6 5 5 5 6 6 7 2 2 2 4 4 18 3 3 3 4 4 20 4 4 4 10 10 22 4 4 4 11 11 24 2 2 2 3 3 12 7 7 7 27 27 28 8 8 8 30 30 31 9 9 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 9 6 7 8 7 8 8 4 18 19 18 19 19 4 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 3 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 12 15 15 16 33 33 17 34 34 17 35 35 16 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">113.6368 113.6323 106.9674 109.9138 108.4811 108.6416 109.7401 112.9261 111.0257 108.7142 101.8236 112.4931 112.4096 109.8182 110.6204 101.7638 109.0744 112.7924 112.381 109.6626 114.6044 107.4126 109.4354 109.7167 109.5326 105.752 113.9703 109.7027 108.8708 109.2061 109.1725 105.5789 108.6192 106.3602 109.2895 105.7583 110.4593 116.0544 111.938 110.7088 111.7266 107.3569 107.7916 107.0819 112.1442 111.6232 110.9088 107.4621 107.2138 107.2353 121.5414 120.0134 118.4428 119.9691 118.18 121.851 120.3891 118.6768 120.933 118.8773 120.4432 120.6793 120.1994 119.8102 119.99 120.2389 119.6949 120.0662</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 9 9 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 3 3 26 26 9 9 14 14 9 9 13 13 1 1 12 12 12 12 33 33 13 13 34 34 14 14 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 9 9 9 6 6 6 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 18 19 3 12 26 4 20 21 2 12 26 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 1 15 1 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">57.8222 -66.4379 177.6726 -59.1641 -172.5908 61.4132 -58.9043 -178.9805 65.1912 59.7961 173.619 -60.055 -52.1618 69.9246 -165.4871 65.6117 -172.3019 -47.7136 -170.4758 -48.3894 76.1989 52.4929 165.7213 -69.6854 -66.1109 47.1175 171.7108 169.983 -76.7885 47.8047 64.5149 -57.6594 -172.0129 -178.7555 59.0702 -55.2833 -56.7697 -178.9441 66.7024 177.5214 54.7274 -60.3519 60.9801 -61.8138 -176.8931 -60.3859 176.8201 61.7408 62.3012 -177.9571 -58.7027 -176.7852 -57.0435 62.2109 -61.1189 58.6228 177.8772 -64.0031 56.6484 176.1622 59.0618 179.7132 -60.773 174.0363 -65.3122 54.2016 -150.4126 30.1658 94.2097 -85.2118 -28.6265 151.952 0.2699 -179.7464 179.7002 -0.3161 179.9232 -0.4559 0.4839 -179.8952 -179.9838 -0.1311 0.0322 179.8849 -0.3738 179.815 -179.9861 0.2027 0.0881 179.9894 -179.7642 0.1371 0.0818 -179.8191 179.8927 -0.0083</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">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 51773 LenC2= 9425 LenP2D= 30473.</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= 216 RedAO= T EigKep= 6.90D-04 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 10 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="102">0.00121 0.00193 0.00281 0.00349 0.00451 0.00635 0.01155 0.01500 0.01918 0.02081 0.02091 0.02104 0.02107 0.02115 0.02118 0.02124 0.02137 0.03215 0.03316 0.03727 0.04328 0.04537 0.04742 0.04799 0.05084 0.05362 0.05413 0.05593 0.05602 0.05630 0.05805 0.06741 0.06963 0.08049 0.08829 0.08916 0.09332 0.10305 0.11690 0.11901 0.12156 0.12541 0.12669 0.12928 0.15267 0.15630 0.15844 0.15942 0.15985 0.16000 0.16000 0.16001 0.16005 0.16019 0.16080 0.16162 0.19216 0.20217 0.21980 0.22038 0.22500 0.22701 0.23164 0.24519 0.25239 0.26617 0.27300 0.28003 0.28477 0.28993 0.29835 0.30215 0.32351 0.32643 0.32782 0.32844 0.32945 0.33166 0.33179 0.33387 0.33437 0.33995 0.34042 0.34064 0.34169 0.34224 0.34277 0.34663 0.34781 0.34857 0.34937 0.35904 0.36867 0.36986 0.38150 0.39995 0.41861 0.42371 0.45512 0.45914 0.46366 0.47182</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.56749128D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00143336 0.00000113 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000091 0.00000002 0.00000002</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 R37 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 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">3.46414 2.79419 2.75991 2.79874 2.77516 2.94049 2.94076 2.94531 2.94395 2.10537 2.08168 2.08199 2.10553 2.91773 2.08916 2.09490 2.92025 2.09839 2.09498 2.85413 2.10890 2.08972 2.08898 2.08897 2.08847 2.08759 2.08865 2.66857 2.67754 2.66023 2.66551 2.06650 2.67034 2.06672 2.67216 2.06915 2.06977 1.91160 1.91568 1.85282 1.93963 1.87491 1.90446 1.91486 1.97320 1.96049 1.89884 1.83584 1.91365 1.95436 1.89799 1.94668 1.82424 1.90592 1.95543 1.92320 1.90546 2.02281 1.88004 1.89049 1.91045 1.90153 1.85088 2.01795 1.89447 1.89694 1.89819 1.90086 1.84802 1.93230 1.90603 1.89726 1.88665 1.88653 1.95534 1.95888 1.92124 1.95556 1.87345 1.88307 1.86743 1.95348 1.95042 1.92482 1.88170 1.87379 1.87616 2.12936 2.09983 2.05376 2.09739 2.04893 2.13686 2.11234 2.05406 2.11670 2.07455 2.09639 2.11224 2.09411 2.09305 2.09602 2.09474 2.08450 2.10394 1.03272 -1.08924 -3.12026 -1.07952 3.12833 0.99023 -1.04071 3.12610 1.08911 1.09003 -3.10613 -0.98622 -0.94808 1.16540 -3.00944 1.12058 -3.04912 -0.94077 -2.99577 -0.88228 1.22607 0.94764 2.98584 -1.17218 -1.14409 0.89410 3.01927 2.96847 -1.27652 0.84865 1.12193 -1.02398 -3.01883 -3.12397 1.01331 -0.98154 -0.98803 -3.13394 1.15439 -3.13585 1.00961 -0.99266 1.14056 -0.99717 -2.99944 -0.98955 -3.12729 1.15363 1.06240 -3.13529 -1.05951 -3.09093 -1.00543 1.07034 -1.07419 1.01130 3.08708 -1.04135 1.07121 -3.12616 1.09440 -3.07622 -0.99041 3.10072 -1.06990 1.01591 -2.69327 0.47223 1.48641 -1.63128 -0.59037 2.57513 0.02754 -3.11509 -3.13736 0.00320 3.11624 -0.03963 -0.00247 3.12486 3.13989 -0.00180 -0.00069 3.14080 -0.00072 3.14053 -3.12753 0.01373 -0.00261 3.14155 3.13908 0.00006 0.00331 -3.14088 -3.13794 0.00105</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="201">0.00003 0.00001 0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="201">0.00001 0.00001 0.00019 0.00001 -0.00008 0.00009 0.00002 0.00003 -0.00008 0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00007 0.00002 -0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00014 -0.00006 -0.00002 -0.00011 0.00004 0.00008 -0.00006 0.00007 -0.00001 -0.00003 0.00009 -0.00002 0.00002 -0.00005 0.00003 0.00008 -0.00003 0.00001 -0.00004 -0.00003 -0.00005 -0.00002 0.00010 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00013 0.00005 0.00004 -0.00013 0.00004 -0.00010 0.00015 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00012 0.00004 -0.00006 0.00007 0.00004 0.00004 -0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00007 0.00006 0.00016 0.00022 0.00024 -0.00033 -0.00047 -0.00044 -0.00010 -0.00017 -0.00016 0.00030 0.00036 0.00048 0.00003 -0.00003 -0.00009 0.00006 0.00000 -0.00006 0.00009 0.00003 -0.00003 -0.00010 0.00002 -0.00005 0.00000 0.00012 0.00006 -0.00009 0.00003 -0.00004 0.00056 0.00066 0.00060 0.00052 0.00062 0.00056 0.00055 0.00064 0.00059 -0.00040 -0.00025 -0.00033 -0.00036 -0.00021 -0.00029 -0.00047 -0.00032 -0.00040 0.00066 0.00067 0.00067 0.00057 0.00058 0.00057 0.00057 0.00058 0.00057 -0.00154 -0.00150 -0.00147 -0.00160 -0.00157 -0.00154 -0.00160 -0.00156 -0.00153 -0.00002 -0.00003 0.00002 0.00002 -0.00011 -0.00012 -0.00009 -0.00001 -0.00009 -0.00001 0.00006 0.00003 0.00006 0.00003 0.00005 0.00006 -0.00003 -0.00002 -0.00007 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00006 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="201">0.00006 0.00002 0.00006 0.00001 -0.00006 0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00009 0.00003 -0.00002 0.00003 0.00001 -0.00009 -0.00001 0.00000 0.00006 0.00002 0.00000 -0.00004 0.00003 0.00006 -0.00002 -0.00003 0.00001 -0.00003 0.00006 -0.00005 0.00004 -0.00003 0.00002 -0.00002 -0.00006 0.00001 0.00005 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00002 -0.00006 0.00010 -0.00004 -0.00007 -0.00001 0.00008 -0.00002 0.00002 0.00000 -0.00006 0.00004 0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00010 -0.00017 -0.00018 0.00001 0.00001 0.00005 -0.00004 0.00001 0.00004 0.00004 0.00003 0.00007 0.00007 0.00015 0.00020 0.00006 0.00013 0.00018 0.00007 0.00015 0.00020 -0.00001 -0.00012 -0.00005 0.00004 -0.00007 0.00000 0.00003 -0.00008 -0.00001 0.00074 0.00070 0.00074 0.00074 0.00070 0.00074 0.00073 0.00069 0.00073 -0.00090 -0.00081 -0.00079 -0.00093 -0.00085 -0.00082 -0.00093 -0.00084 -0.00082 0.00058 0.00059 0.00058 0.00057 0.00058 0.00057 0.00055 0.00056 0.00056 -0.00014 -0.00017 -0.00016 -0.00022 -0.00025 -0.00024 -0.00026 -0.00028 -0.00027 -0.00082 -0.00100 -0.00083 -0.00102 -0.00090 -0.00108 0.00006 -0.00020 0.00025 -0.00002 0.00008 0.00022 -0.00009 0.00004 -0.00018 -0.00017 0.00008 0.00008 0.00014 0.00007 0.00000 -0.00007 -0.00003 -0.00001 -0.00003 -0.00001 -0.00007 -0.00010 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="201">0.00007 0.00003 0.00024 0.00002 -0.00014 0.00010 0.00000 -0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00001 0.00000 0.00008 0.00000 -0.00003 -0.00010 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 -0.00008 0.00000 -0.00016 0.00007 0.00008 -0.00008 0.00009 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00006 -0.00006 0.00013 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00018 0.00009 0.00001 -0.00011 0.00002 -0.00016 0.00016 0.00007 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00013 0.00005 -0.00002 0.00005 0.00004 0.00002 -0.00008 0.00011 -0.00003 -0.00003 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00007 0.00005 0.00006 -0.00032 -0.00046 -0.00039 -0.00014 -0.00016 -0.00013 0.00033 0.00039 0.00054 0.00010 0.00012 0.00011 0.00011 0.00013 0.00012 0.00016 0.00018 0.00017 -0.00011 -0.00010 -0.00009 0.00004 0.00005 0.00006 -0.00007 -0.00005 -0.00005 0.00131 0.00136 0.00135 0.00126 0.00132 0.00130 0.00127 0.00133 0.00131 -0.00129 -0.00106 -0.00111 -0.00130 -0.00106 -0.00111 -0.00140 -0.00116 -0.00122 0.00124 0.00126 0.00125 0.00114 0.00116 0.00114 0.00112 0.00114 0.00113 -0.00168 -0.00167 -0.00163 -0.00183 -0.00182 -0.00177 -0.00186 -0.00185 -0.00180 -0.00084 -0.00103 -0.00081 -0.00100 -0.00101 -0.00120 -0.00003 -0.00021 0.00016 -0.00002 0.00014 0.00025 -0.00004 0.00007 -0.00013 -0.00011 0.00005 0.00006 0.00007 0.00003 -0.00003 -0.00008 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="201">3.46420 2.79422 2.76015 2.79876 2.77502 2.94059 2.94076 2.94531 2.94388 2.10537 2.08168 2.08199 2.10553 2.91780 2.08915 2.09490 2.92034 2.09839 2.09495 2.85404 2.10890 2.08969 2.08897 2.08896 2.08845 2.08756 2.08864 2.66857 2.67755 2.66020 2.66550 2.06651 2.67035 2.06671 2.67214 2.06914 2.06977 1.91147 1.91560 1.85282 1.93946 1.87498 1.90454 1.91478 1.97328 1.96050 1.89885 1.83583 1.91367 1.95437 1.89797 1.94672 1.82423 1.90588 1.95544 1.92321 1.90546 2.02276 1.87998 1.89062 1.91047 1.90152 1.85087 2.01794 1.89447 1.89702 1.89801 1.90095 1.84803 1.93218 1.90605 1.89711 1.88681 1.88661 1.95535 1.95889 1.92124 1.95556 1.87346 1.88307 1.86743 1.95334 1.95047 1.92481 1.88176 1.87382 1.87618 2.12928 2.09994 2.05373 2.09736 2.04892 2.13690 2.11234 2.05404 2.11672 2.07452 2.09642 2.11225 2.09412 2.09304 2.09603 2.09476 2.08446 2.10397 1.03279 -1.08919 -3.12020 -1.07984 3.12787 0.98984 -1.04085 3.12594 1.08898 1.09037 -3.10574 -0.98568 -0.94798 1.16552 -3.00932 1.12070 -3.04899 -0.94065 -2.99561 -0.88211 1.22623 0.94753 2.98574 -1.17227 -1.14405 0.89416 3.01933 2.96841 -1.27657 0.84861 1.12324 -1.02262 -3.01748 -3.12270 1.01463 -0.98024 -0.98676 -3.13261 1.15571 -3.13714 1.00855 -0.99377 1.13927 -0.99823 -3.00055 -0.99095 -3.12845 1.15241 1.06365 -3.13403 -1.05826 -3.08979 -1.00428 1.07149 -1.07307 1.01245 3.08821 -1.04303 1.06954 -3.12779 1.09258 -3.07803 -0.99218 3.09887 -1.07175 1.01411 -2.69411 0.47120 1.48560 -1.63228 -0.59138 2.57393 0.02751 -3.11530 -3.13720 0.00318 3.11638 -0.03938 -0.00250 3.12492 3.13976 -0.00192 -0.00064 3.14086 -0.00065 3.14057 -3.12756 0.01365 -0.00263 3.14153 3.13905 0.00002 0.00327 -3.14092 -3.13794 0.00106</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">0.000057 0.000008 0.006819 0.001433</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">-8.694455e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">13 5 9 6 9 5 6 7 8 18 19 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 13 14 15 16 33 17 34 17 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.8331 1.4786 1.4605 1.481 1.4685 1.556 1.5562 1.5586 1.5579 1.1141 1.1016 1.1017 1.1142 1.544 1.1055 1.1086 1.5453 1.1104 1.1086 1.5103 1.116 1.1058 1.1054 1.1054 1.1052 1.1047 1.1053 1.4121 1.4169 1.4077 1.4105 1.0935 1.4131 1.0937 1.414 1.0949 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">5 6 5 5 5 6 6 7 2 2 2 4 4 18 3 3 3 4 4 20 4 4 4 10 10 22 4 4 4 11 11 24 2 2 2 3 3 12 7 7 7 27 27 28 8 8 8 30 30 31 9 9 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 9 6 7 8 7 8 8 4 18 19 18 19 19 4 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 3 12 26 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 12 15 15 16 33 33 17 34 34 17 35 35 16 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">109.5268 109.7604 106.1586 111.1324 107.4245 109.1177 109.7134 113.056 112.3281 108.7957 105.186 109.6443 111.9768 108.7466 111.5368 104.5215 109.2009 112.038 110.1912 109.175 115.8987 107.7186 108.3168 109.4607 108.9499 106.0476 115.6203 108.5451 108.6868 108.7582 108.9111 105.8839 110.7124 109.2077 108.7051 108.0973 108.0904 112.0327 112.2356 110.0787 112.0455 107.341 107.8921 106.996 111.9259 111.7508 110.2843 107.8137 107.36 107.496 122.0035 120.3113 117.6716 120.1716 117.3953 122.4331 121.0281 117.6888 121.2779 118.863 120.1143 121.0227 119.9838 119.9231 120.0931 120.02 119.4331 120.5468</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">9 9 9 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 2 2 3 3 26 26 9 9 14 14 9 9 13 13 1 1 12 12 12 12 33 33 13 13 34 34 14 14 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 5 9 9 9 6 6 6 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">4 18 19 3 12 26 4 20 21 2 12 26 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 1 15 1 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">59.1706 -62.4089 -178.7779 -61.852 179.2401 56.7361 -59.6281 179.1122 62.4016 62.4542 -177.9684 -56.5062 -54.3211 66.7725 -172.428 64.2047 -174.7017 -53.9021 -171.6448 -50.5512 70.2484 54.2959 171.0759 -67.1607 -65.5517 51.2283 172.9916 170.0809 -73.1392 48.6242 64.2819 -58.6697 -172.9662 -178.9901 58.0582 -56.2383 -56.6101 -179.5617 66.1418 -179.6707 57.8462 -56.8753 65.3495 -57.1335 -171.855 -56.6973 -179.1803 66.0982 60.8712 -179.6386 -60.7054 -177.0973 -57.6071 61.3261 -61.5467 57.9435 176.8767 -59.6651 61.376 -179.116 62.7047 -176.2542 -56.7462 177.6583 -61.3007 58.2073 -154.3129 27.0569 85.1649 -93.4653 -33.8257 147.5441 1.5781 -178.4813 -179.7572 0.1834 178.5471 -2.2705 -0.1413 179.0411 179.9024 -0.1033 -0.0398 179.9545 -0.0413 179.9394 -179.1941 0.7865 -0.1495 179.9976 179.8562 0.0033 0.1898 -179.959 -179.7909</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="-2.672728"
                                 y3="2.595659"
                                 z3="-0.300835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.342417"
                                 y3="-0.433247"
                                 z3="-1.210342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.289544"
                                 y3="0.812073"
                                 z3="0.764783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.484081"
                                 y3="0.128932"
                                 z3="-0.119165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.733864"
                                 y3="-0.135391"
                                 z3="-1.450458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.674786"
                                 y3="1.203669"
                                 z3="0.650401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.521914"
                                 y3="-1.162027"
                                 z3="0.728854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.891676"
                                 y3="0.673186"
                                 z3="-0.449938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.356644"
                                 y3="0.606873"
                                 z3="-0.500167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.315132"
                                 y3="-2.30669"
                                 z3="0.107657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.721134"
                                 y3="1.034146"
                                 z3="0.778639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.722206"
                                 y3="0.056822"
                                 z3="-0.177729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.840207"
                                 y3="0.892269"
                                 z3="-0.063513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.893493"
                                 y3="-1.320815"
                                 z3="0.027714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.107533"
                                 y3="0.39013"
                                 z3="0.240136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.15583"
                                 y3="-1.839074"
                                 z3="0.328668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.259617"
                                 y3="-0.986053"
                                 z3="0.435444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.798113"
                                 y3="0.716698"
                                 z3="-2.147206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.079451"
                                 y3="-1.057482"
                                 z3="-1.953107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.973628"
                                 y3="1.286682"
                                 z3="1.710575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.73059"
                                 y3="2.194498"
                                 z3="0.170645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.468365"
                                 y3="-1.48214"
                                 z3="0.895738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.928631"
                                 y3="-0.931722"
                                 z3="1.732497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.803859"
                                 y3="1.562971"
                                 z3="-1.10483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.437803"
                                 y3="-0.084506"
                                 z3="-1.048447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.336318"
                                 y3="1.537697"
                                 z3="-1.100994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.372503"
                                 y3="-2.049766"
                                 z3="-0.020432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.270015"
                                 y3="-3.199317"
                                 z3="0.742983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.917737"
                                 y3="-2.589904"
                                 z3="-0.874494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.27604"
                                 y3="1.855508"
                                 z3="1.350553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.829117"
                                 y3="0.179919"
                                 z3="1.458847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.73102"
                                 y3="1.349475"
                                 z3="0.490175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.021893"
                                 y3="-1.977126"
                                 z3="-0.058903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.961392"
                                 y3="1.061371"
                                 z3="0.325313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.278564"
                                 y3="-2.910024"
                                 z3="0.483302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.242496"
                                 y3="-1.392193"
                                 z3="0.673136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H19ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.6015999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19ClO2/c1-3-14(4-2)9-16-13(17-10-14)11-7-5-6-8-12(11)15/h5-8,13H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,16,17,14,15,5,6,12,13,9,4,1,2,3/E:(1,2)(3,4)(9,10)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:36ClOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s8;s9;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.369505 0.000000 3.618256 2.335538 0.000000 5.719303 2.468489 2.462527 0.000000 5.310209 1.443086 2.809100 1.550817 0.000000 4.662978 2.813728 1.444066 1.549919 2.492023 0.000000 6.493440 3.006960 2.980241 1.545038 2.534641 2.514020 0.000000 6.841749 3.794687 3.803971 1.544975 2.512168 2.531158 2.575617 0.000000 3.059289 1.440446 1.435188 2.905737 2.413345 2.409705 3.595218 4.249134 0.000000 7.749475 3.752858 4.394619 2.583476 3.105265 3.912535 1.524905 3.085932 4.726546 0.000000 7.633661 5.028166 4.437172 2.574853 3.906465 3.053755 3.108412 1.525678 5.253735 3.686223 0.000000 2.713732 2.359899 2.346459 4.207313 3.687981 3.679757 4.507776 5.654173 1.507077 5.571571 6.586838 0.000000 1.727978 3.633360 3.238495 5.379017 4.888949 4.581681 5.796578 6.746523 2.537755 6.939080 7.609417 1.400337 0.000000 4.006734 2.705523 3.139766 4.613729 4.092425 4.415130 4.473548 6.137782 2.521219 5.301709 7.061375 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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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                            size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="216">0.74381 1.22405 0.97441 1.00956 1.08717 0.92467 1.80344 1.78372 1.80193 0.22684 0.22829 0.22752 0.93674 0.68762 0.91162 0.94724 0.54566 0.95279 1.13231 0.85938 0.93938 0.90791 1.00925 1.15914 1.27467 0.21636 0.34113 0.40916 1.13235 0.85933 0.94518 0.89633 1.01536 1.32332 1.09737 0.22736 0.44238 0.28047 1.17433 0.81401 0.72725 0.46674 0.86377 0.86785 0.85840 -0.02392 -0.07299 -0.08820 1.17439 0.81400 0.74207 0.64103 0.71798 0.96519 0.91503 0.06987 0.26805 0.13069 1.17439 0.81402 0.74340 0.64545 0.72234 0.91300 0.96401 0.06536 0.14411 0.25659 1.17426 0.81418 0.72086 0.63919 0.92284 0.85817 0.88848 0.17476 0.06613 0.14179 1.17427 0.81420 0.71951 0.65923 0.86998 0.91327 0.88506 0.10296 0.19188 0.13583 1.17449 0.81393 0.75845 0.58977 0.86001 0.87728 0.77772 0.02393 0.16416 0.09217 1.17420 0.81433 0.72350 0.68965 0.91155 0.89867 0.91601 0.20934 0.18353 0.22508 1.17420 0.81434 0.72344 0.69069 0.91042 0.92399 0.89205 0.20614 0.23602 0.16492 1.17430 0.81382 0.75544 0.36735 0.89336 0.92090 0.80726 -0.23095 -0.25656 0.17802 1.17435 0.81379 0.74452 0.71805 0.96739 0.78954 0.84423 0.12209 -0.02580 0.26038 1.17437 0.81395 0.75637 0.54448 0.94707 0.92117 0.75243 0.11743 0.09187 0.20406 1.17435 0.81405 0.75326 0.49844 0.91624 0.93193 0.78471 0.08909 0.06082 0.21947 1.17437 0.81412 0.75391 0.51059 0.91337 0.94254 0.77175 -0.03390 0.15804 0.23970 1.17440 0.81414 0.75752 0.51629 0.93855 0.91558 0.76331 0.11802 -0.01157 0.23355 0.51822 0.28209 0.51622 0.25501 0.51634 0.24271 0.51841 0.27897 0.50838 0.25047 0.51544 0.28421 0.51456 0.28090 0.51447 0.27306 0.51540 0.25664 0.51674 0.26144 0.51384 0.26164 0.51659 0.26201 0.51682 0.25269 0.51497 0.25505 0.51415 0.26298 0.51077 0.22528 0.51456 0.23133 0.51853 0.24843 0.51809 0.24702</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9774 -0.5445 -0.3425</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0794</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.2372 -106.6849 -112.8678</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.5259 -2.7279 -2.8915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.6928 -1.7550 -7.9379 5.5259 -2.7279 -2.8915</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.6607 -62.5538 5.6573 -0.0561 -26.0092 14.2198 14.6905 -13.1255 3.8682 3.6667</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5175.2019 -1379.8338 -440.0440 186.6786 -99.0704 185.8119 14.5068 -13.9095 30.3446 -1142.1091 -1027.0643 -309.2034 -2.1921 -16.7440 39.0088</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.508674"
                                 y3="2.697274"
                                 z3="-0.114425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.342394"
                                 y3="-0.646265"
                                 z3="-1.135704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.260216"
                                 y3="0.661956"
                                 z3="0.886319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.50803"
                                 y3="0.099505"
                                 z3="-0.082322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.733476"
                                 y3="-0.216904"
                                 z3="-1.394273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.647162"
                                 y3="1.142106"
                                 z3="0.688126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.670406"
                                 y3="-1.177573"
                                 z3="0.796267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.86981"
                                 y3="0.738732"
                                 z3="-0.487165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.368108"
                                 y3="0.40771"
                                 z3="-0.41645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.523879"
                                 y3="-2.311029"
                                 z3="0.187341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.801932"
                                 y3="1.123162"
                                 z3="0.683909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.792775"
                                 y3="-0.030502"
                                 z3="-0.172675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.842596"
                                 y3="0.898341"
                                 z3="-0.001526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.111293"
                                 y3="-1.408004"
                                 z3="-0.079844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.16795"
                                 y3="0.500536"
                                 z3="0.257125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.431299"
                                 y3="-1.833286"
                                 z3="0.177659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.460621"
                                 y3="-0.87889"
                                 z3="0.348388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.715028"
                                 y3="0.686827"
                                 z3="-2.045565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.192478"
                                 y3="-1.047309"
                                 z3="-1.953931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.026464"
                                 y3="1.319237"
                                 z3="1.707239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.624781"
                                 y3="2.107886"
                                 z3="0.132958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.658499"
                                 y3="-1.560161"
                                 z3="1.024042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.110758"
                                 y3="-0.877912"
                                 z3="1.768498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.667394"
                                 y3="1.645712"
                                 z3="-1.094988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.405951"
                                 y3="0.037457"
                                 z3="-1.157831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.315958"
                                 y3="1.347718"
                                 z3="-1.01568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.563743"
                                 y3="-1.991421"
                                 z3="-0.011163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.56988"
                                 y3="-3.167808"
                                 z3="0.884341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.097665"
                                 y3="-2.688007"
                                 z3="-0.7604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.330065"
                                 y3="1.855866"
                                 z3="1.363534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.089684"
                                 y3="0.241714"
                                 z3="1.284423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.731476"
                                 y3="1.581068"
                                 z3="0.299347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.301614"
                                 y3="-2.127894"
                                 z3="-0.228241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.951742"
                                 y3="1.252633"
                                 z3="0.384079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.657378"
                                 y3="-2.90254"
                                 z3="0.244731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.488667"
                                 y3="-1.198834"
                                 z3="0.549359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H19ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.6015999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19ClO2/c1-3-14(4-2)9-16-13(17-10-14)11-7-5-6-8-12(11)15/h5-8,13H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,16,17,14,15,5,6,12,13,9,4,1,2,3/E:(1,2)(3,4)(9,10)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:36ClOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s8;s9;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.511192 0.000000 3.579212 2.409724 0.000000 5.649491 2.521064 2.511430 0.000000 5.303421 1.478620 2.853767 1.556041 0.000000 4.509280 2.868283 1.481028 1.556181 2.488120 0.000000 6.531973 3.071553 3.033314 1.558593 2.568888 2.537643 0.000000 6.682805 3.844670 3.862838 1.557869 2.509982 2.546406 2.599614 0.000000 3.148864 1.460481 1.468550 2.911838 2.400611 2.412621 3.635433 4.251415 0.000000 7.846391 3.826713 4.469754 2.629704 3.176855 3.961943 1.543998 3.142558 4.785778 0.000000 7.520646 5.131212 4.569558 2.626208 3.940817 3.154829 3.138376 1.545332 5.334039 3.697791 0.000000 2.820756 2.421887 2.411584 4.303718 3.736508 3.734857 4.708993 5.723242 1.510342 5.796312 6.749432 0.000000 1.833143 3.717033 3.235984 5.410533 4.911614 4.548953 5.944669 6.731844 2.556555 7.132162 7.678488 1.412149 0.000000 4.124611 2.777709 3.292759 4.859088 4.234229 4.606389 4.866756 6.367730 2.539452 5.713319 7.401540 1.416892 2.420778 0.000000 2.777932 4.857811 4.475555 6.696622 6.169980 5.866251 7.061858 8.075660 3.860196 8.189872 9.001588 2.471474 1.407732 2.825935 0.000000 4.632767 4.168297 4.511731 6.251311 5.635473 5.907986 6.167937 7.769393 3.841636 6.971573 8.762589 2.461204 2.800083 1.410527 2.448611 0.000000 4.100396 5.032454 4.994985 7.050167 6.468533 6.442426 7.151318 8.527071 4.357634 8.113519 9.482387 2.847573 2.428784 2.445953 1.413083 1.414045 0.000000 5.060717 2.118751 3.273078 2.197299 1.114114 2.772174 3.530544 2.659773 2.659206 4.152704 4.143597 4.040663 4.999477 4.784674 6.320325 6.146411 6.805962 0.000000 6.285421 2.062314 3.836957 2.217584 1.101578 3.474388 2.794454 2.855660 3.322278 2.820402 4.298651 4.482077 5.740158 4.707945 6.909387 6.065336 7.042213 1.800995 0.000000 5.077886 3.844686 2.055617 2.218598 3.473463 1.101743 2.734701 2.924092 3.327899 4.210839 2.964603 4.465698 5.177334 5.268068 6.414348 6.485769 6.982873 3.818438 4.362599 0.000000 4.182586 3.292320 2.126101 2.204556 2.783684 1.114200 3.511061 2.701720 2.676575 4.810025 3.371574 4.042995 4.630178 5.134688 6.012880 6.410833 6.782283 2.602598 3.825264 1.806011 0.000000 6.065245 2.689208 2.629062 2.168002 2.767346 2.723089 1.105536 3.529667 3.170910 2.177961 4.146936 3.960213 5.230285 3.931037 6.227531 5.166915 6.193889 3.804554 3.068627 2.982128 3.774882 0.000000 6.921371 4.018941 3.357830 2.178110 3.512400 2.718417 1.108576 2.877102 4.304571 2.173603 2.835612 5.341432 6.459914 5.564817 7.560685 6.800149 7.703408 4.352419 3.837762 2.450900 3.714580 1.768823 0.000000 6.341222 4.038619 4.062292 2.181828 2.701657 2.741250 3.541436 1.110420 4.275318 4.161822 2.173639 5.785655 6.643358 6.614297 8.033197 8.007153 8.632588 2.373772 3.188342 3.263696 2.427699 4.336308 3.857211 0.000000 7.481667 4.120735 4.664296 2.182355 2.694944 3.498388 2.882171 1.108614 4.845448 2.846564 2.174296 6.276890 7.390507 6.762091 8.702201 8.167355 9.040159 2.907029 2.590358 3.938723 3.699691 3.855054 3.328487 1.770846 0.000000 2.727923 2.103284 2.102343 3.225539 2.606061 2.607503 4.310293 4.262728 1.115981 5.438570 5.397391 2.188866 2.759411 3.419506 4.144344 4.609576 4.898642 2.371149 3.592871 3.591942 2.379852 4.063830 4.944438 3.995271 4.902389 0.000000 8.486083 4.570976 5.134805 2.933086 3.615566 4.337561 2.213372 2.856897 5.499385 1.105834 3.200076 6.654068 7.950137 6.700836 9.084288 7.998834 9.099788 4.407605 3.207584 4.511224 5.046046 3.114173 2.553088 3.899597 2.335828 5.997532 0.000000 8.505618 4.566774 5.061716 3.568935 4.155995 4.723421 2.185828 4.151150 5.475777 1.105439 4.468842 6.302225 7.644487 6.025138 8.586277 7.162182 8.367516 5.184885 3.801255 4.815897 5.672824 2.501484 2.497228 5.205500 3.891428 6.252983 1.781454 0.000000 7.800613 3.449794 4.688821 2.928768 2.892949 4.344185 2.210695 3.523266 4.659758 1.105434 4.417641 5.596799 6.980293 5.406922 7.999457 6.651156 7.850477 3.866890 2.221659 4.826459 5.095886 2.554890 3.109974 4.383795 3.049216 5.291982 1.787728 1.777180 0.000000 7.047034 5.329950 4.268118 2.914638 4.317887 2.857201 3.503999 2.210183 5.228607 4.404132 1.105171 6.588437 7.363920 7.363918 8.676250 8.674959 9.262050 4.452755 4.899314 2.390121 2.982682 4.349915 3.020637 2.554922 3.109606 5.244465 4.092189 5.103411 5.164947 0.000000 8.106886 5.402063 4.864037 2.924578 4.318550 3.607941 2.847030 2.207633 5.719093 3.189330 1.104703 7.040276 8.062624 7.512448 9.318053 8.839553 9.661275 4.761854 4.532364 3.274621 4.100490 3.884274 2.324659 3.107365 2.544370 5.977850 2.634777 3.754292 4.090563 1.785711 0.000000 8.325694 6.005213 5.578887 3.568095 4.699473 4.126191 4.150563 2.189504 6.252524 4.475985 1.105269 7.709365 8.606471 8.401628 9.958311 9.779011 10.484876 4.736046 4.950771 3.972131 4.143689 5.194385 3.882415 2.491742 2.502622 6.193158 3.771299 5.250385 5.126892 1.781000 1.782174 0.000000 4.975158 2.391960 3.385974 4.415426 3.771377 4.497544 4.210661 5.918464 2.708531 4.846817 6.975288 2.154851 3.403546 1.093546 3.919197 2.187946 3.445553 4.508375 4.044051 5.167678 5.161016 3.263863 5.001845 6.299396 6.174882 3.697493 5.870959 5.103990 4.466607 7.079541 6.982255 7.968632 0.000000 2.881680 5.826100 5.269313 7.562766 7.072073 6.606830 8.010802 8.879355 4.729106 9.196443 9.759141 3.454777 2.173180 3.919486 1.093663 3.446339 2.187663 7.118226 7.861037 7.102856 6.636655 7.212258 8.453387 8.753952 9.561410 4.843435 10.061042 9.612940 9.035012 9.352817 10.132267 10.688601 5.012618 0.000000 5.727690 4.795264 5.335242 6.865238 6.241817 6.685350 6.581835 8.393634 4.713195 7.205806 9.378650 3.449576 3.895023 2.174710 3.441186 1.094949 2.179702 6.855053 6.518958 7.229688 7.281350 5.537857 7.226939 8.725465 8.696438 5.551434 8.275412 7.260353 6.832783 9.364475 9.352988 10.404628 2.524560 4.354338 0.000000 4.949811 6.094756 6.051920 8.125999 7.543291 7.511279 8.162836 9.612993 5.452879 9.088126 10.550175 3.942835 3.421009 3.441846 2.171993 2.184824 1.095277 7.885592 8.080186 8.009904 7.855503 7.172020 8.691341 9.727732 10.116638 5.974210 10.099174 9.276117 8.812389 10.315114 10.701262 11.562091 4.358811 2.515014 2.519729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8156925 0.2289863 0.1936811</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= 209 209 209 209 209 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10440 NPrTT= 51773 LenC2= 9370 LenP2D= 30150.</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= 216 RedAO= T EigKep= 7.77D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36.</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">-1154.00555758487</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.08927436650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083716781628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.33445811112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245183744617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.33756382186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003105710740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35797044302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020406621161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35848455025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000514107236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35851666464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032114388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35852302743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006362791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35863970725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116679820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35863981734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35863997099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35864018554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35864019201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35864019234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35864019239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.35864019239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1154.35864019</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.150362437680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.469716729408e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.785570582570e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 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">7.77973389e-01 -2.14212212e-01 -1.34763862e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003025516 0.046779273 -0.006146118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015158809 -0.014515806 -0.010822338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015471758 0.004156574 0.019777730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003945881 0.006200360 -0.003370057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004014097 -0.006174703 -0.000443173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005477207 -0.000671475 0.005743794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009314541 -0.001671175 0.005375635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001014510 -0.002413637 -0.006619590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001229648 -0.011884940 0.001165756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001317483 -0.004116058 0.000426909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005456354 0.000575480 0.003478886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001901854 0.006364796 -0.007306897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002664749 -0.027253375 0.003337411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008200136 -0.006216075 0.000260514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007287906 0.001599783 0.001644634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738990 -0.009887640 0.001805280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009726759 -0.003234605 0.002210118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005117838 0.006192029 -0.002652847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006337931 0.005858548 -0.000912729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006302737 0.001687195 -0.003286597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004224503 0.005955872 -0.004549542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004603519 0.001029638 -0.000125247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000214946 0.000665914 0.000236488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001345691 0.000916840 -0.000381995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320324 0.000863710 -0.000205092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797759 0.004059836 -0.001156902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006347825 0.000746257 -0.000674004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247082 -0.004590503 0.003196037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001368330 -0.002493666 -0.004469839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002776534 0.004769380 0.002964445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000875699 -0.003836953 0.002785097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005167730 0.001869258 -0.001542952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722495 0.001350937 -0.001154669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002007225 0.002460670 0.000018210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000543288 -0.004095115 0.000678563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003761154 -0.001046624 0.000715079</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046779273</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007329454</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37214712311</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37217138738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024264271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37217141280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37217146639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37217148297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37217148450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37217148457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37217148459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1154.37217148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.149515229333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.425341575725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.763916997526e+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=279904996.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161182 IEndB=      161182 NGot=   939524096 MDV=   664728149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664728149 LenY=   664681052</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.149515229333D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2674.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T12:03:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.017093 -0.248690 -0.219458 0.412765 -0.438299 -0.442677 -0.400661 -0.466196 -0.131902 -0.745849 -0.736199 0.577058 -0.408540 -0.323199 -0.242355 -0.244474 -0.219777 0.199690 0.228763 0.240953 0.202612 0.241146 0.200349 0.204542 0.212471 0.227964 0.221830 0.224516 0.221400 0.230481 0.229982 0.222864 0.263945 0.254116 0.233034 0.234888</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                        </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">0.74383 1.22402 0.97471 1.00999 1.08809 0.92948 1.80272 1.78250 1.80230 0.22726 0.22896 0.22782 0.92311 0.66460 0.91239 0.95766 0.59151 0.97669 1.13240 0.85931 0.94472 0.92358 1.00113 1.14496 1.26229 0.23671 0.33979 0.41054 1.13246 0.85924 0.95186 0.91432 1.01152 1.30599 1.07690 0.25202 0.43844 0.28392 1.17437 0.81402 0.72653 0.47673 0.85515 0.86383 0.85424 -0.02522 -0.04557 -0.07033 1.17443 0.81398 0.74042 0.65032 0.72157 0.94610 0.91063 0.07737 0.25159 0.13649 1.17443 0.81401 0.74156 0.65499 0.72483 0.89534 0.95841 0.06938 0.13498 0.25537 1.17428 0.81421 0.72120 0.64481 0.92092 0.85592 0.88327 0.15883 0.07257 0.14243 1.17429 0.81421 0.71949 0.66213 0.86490 0.90819 0.88190 0.09770 0.17884 0.14323 1.17453 0.81392 0.75360 0.60526 0.85573 0.86804 0.77104 0.01913 0.15426 0.08651 1.17424 0.81436 0.72216 0.70027 0.90257 0.89204 0.91155 0.20942 0.18424 0.22764 1.17424 0.81436 0.72231 0.69998 0.89896 0.91854 0.88917 0.19960 0.23377 0.17336 1.17432 0.81385 0.75465 0.40135 0.89352 0.91394 0.80114 -0.20755 -0.27686 0.19182 1.17450 0.81379 0.74241 0.74976 0.94857 0.74646 0.83404 0.08554 -0.01929 0.25444 1.17440 0.81398 0.75575 0.55888 0.93915 0.92014 0.74872 0.10524 0.11903 0.21674 1.17438 0.81408 0.75412 0.51358 0.90817 0.93178 0.77764 0.06665 0.06938 0.22744 1.17440 0.81415 0.75415 0.52222 0.90658 0.93965 0.76329 -0.01972 0.14174 0.23953 1.17443 0.81416 0.75749 0.52898 0.93570 0.90672 0.75751 0.13003 -0.02153 0.23836 0.51318 0.29613 0.51717 0.24550 0.51701 0.24255 0.51293 0.29354 0.51080 0.24472 0.51478 0.28800 0.51359 0.28700 0.51422 0.27420 0.51194 0.27387 0.51279 0.26951 0.51041 0.26829 0.51265 0.26539 0.51264 0.26310 0.51175 0.26022 0.51056 0.26955 0.51077 0.21711 0.51166 0.23301 0.51526 0.25286 0.51496 0.25101</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.067668 -0.255437 -0.226678 0.376250 -0.422899 -0.423304 -0.388447 -0.444895 -0.102013 -0.738479 -0.724297 0.539816 -0.330217 -0.352021 -0.237231 -0.235987 -0.221862 0.190693 0.237337 0.240440 0.193535 0.244471 0.197215 0.199408 0.211585 0.214195 0.217700 0.221304 0.221960 0.224265 0.228024 0.219885 0.272126 0.255325 0.231875 0.234028</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">7.11152189e-01 -2.70229863e-01 -2.35278356e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8076 -0.6869 -0.5980</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0240</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.4014 -107.6373 -113.5044</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5479 -2.5603 -2.2581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.1130 -3.1229 -8.9900 6.5479 -2.5603 -2.2581</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.7761 -62.1789 -3.4444 -0.3266 -26.5490 11.3184 16.9146 -11.9740 0.5663 2.1188</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5338.6701 -1432.8278 -423.5162 191.9799 -104.2928 190.0042 -9.7172 -13.3538 0.2910 -1179.8274 -1069.5776 -316.9808 -6.4896 -11.2106 35.0113</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1154.3721715</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.521E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.9E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.0056946,-2.321817,-6.6838776,4.8682058,-1.9035432,-1.6788241</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7111522 -0.2702299 -0.2352784</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.50867356"
                        y3="2.69727431"
                        z3="-0.11442542">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000275 0.000019100 -0.000013985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020023 -0.000056281 -0.000018945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016442 -0.000015867 -0.000026033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000013103 -0.000002708 0.000015357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006225 0.000009859 -0.000013110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000026326 0.000019755 -0.000023040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006494 0.000020696 0.000002162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019926 -0.000008888 -0.000009832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000068938 0.000065019 0.000056792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021670 -0.000005953 0.000001084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010441 0.000016260 0.000014407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000047494 0.000025977 -0.000004960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020173 -0.000078354 0.000006512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020001 -0.000022269 -0.000003433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004183 0.000033089 -0.000006248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006621 0.000003780 0.000006152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011168 -0.000026042 -0.000001164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001243 -0.000014233 -0.000001123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003985 -0.000008129 0.000003974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008890 0.000007888 -0.000001725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008643 -0.000005950 -0.000000172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002839 0.000007341 0.000007696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000995 0.000007287 0.000000804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001980 0.000001796 -0.000000966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001381 0.000011236 -0.000001456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005227 -0.000020609 -0.000011712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004625 0.000001731 0.000013901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001839 0.000010439 0.000003590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000010635 0.000008263 0.000015982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002994 0.000009200 -0.000018459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006235 0.000022701 -0.000002696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005293 0.000003398 -0.000003035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004326 -0.000007088 0.000011060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001688 -0.000017899 -0.000007563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000006698 -0.000004435 0.000008476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003609 -0.000010110 0.000001707</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.34239448"
                        y3="-0.64626548"
                        z3="-1.13570398"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2602162"
                        y3="0.66195569"
                        z3="0.88631863"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.50802969"
                        y3="0.09950522"
                        z3="-0.08232209"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.73347596"
                        y3="-0.21690375"
                        z3="-1.3942726"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.64716206"
                        y3="1.14210589"
                        z3="0.68812557"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.67040632"
                        y3="-1.17757292"
                        z3="0.79626669"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.86981035"
                        y3="0.73873239"
                        z3="-0.48716469"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.36810794"
                        y3="0.40770971"
                        z3="-0.41645009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.52387949"
                        y3="-2.31102878"
                        z3="0.18734115"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.80193184"
                        y3="1.12316156"
                        z3="0.68390914"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79277524"
                        y3="-0.0305017"
                        z3="-0.17267537"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.84259637"
                        y3="0.89834072"
                        z3="-0.00152603"/>
                  <atom elementType="C"
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                        x3="-2.11129305"
                        y3="-1.40800412"
                        z3="-0.07984369"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16794953"
                        y3="0.50053622"
                        z3="0.257125"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43129879"
                        y3="-1.83328599"
                        z3="0.17765858"/>
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                        x3="-4.46062063"
                        y3="-0.87889043"
                        z3="0.34838822"/>
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                        z3="-2.04556518"/>
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                        y3="-1.04730921"
                        z3="-1.95393138"/>
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                        z3="1.70723868"/>
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                        z3="-1.09498782"/>
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                        z3="-1.15783092"/>
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                        z3="-0.01116276"/>
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                        z3="0.54935941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.6015999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19ClO2/c1-3-14(4-2)9-16-13(17-10-14)11-7-5-6-8-12(11)15/h5-8,13H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,16,17,14,15,5,6,12,13,9,4,1,2,3/E:(1,2)(3,4)(9,10)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:36ClOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s8;s9;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232230</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19ClO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.50867"
                        y3="2.69727"
                        z3="-0.11443"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.34239"
                        y3="-0.64627"
                        z3="-1.1357"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.26022"
                        y3="0.66196"
                        z3="0.88632"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.50803"
                        y3="0.09951"
                        z3="-0.08232"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.73348"
                        y3="-0.2169"
                        z3="-1.39427"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.64716"
                        y3="1.14211"
                        z3="0.68813"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.67041"
                        y3="-1.17757"
                        z3="0.79627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.86981"
                        y3="0.73873"
                        z3="-0.48717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.36811"
                        y3="0.40771"
                        z3="-0.41645"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.52388"
                        y3="-2.31103"
                        z3="0.18734"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.80193"
                        y3="1.12316"
                        z3="0.68391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79278"
                        y3="-0.0305"
                        z3="-0.17268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8426"
                        y3="0.89834"
                        z3="-0.00153"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.11129"
                        y3="-1.4080"
                        z3="-0.07984"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.16795"
                        y3="0.50054"
                        z3="0.25713"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4313"
                        y3="-1.83329"
                        z3="0.17766"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.46062"
                        y3="-0.87889"
                        z3="0.34839"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.71503"
                        y3="0.68683"
                        z3="-2.04556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.19248"
                        y3="-1.04731"
                        z3="-1.95393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.02646"
                        y3="1.31924"
                        z3="1.70724"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.62478"
                        y3="2.10789"
                        z3="0.13296"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6585"
                        y3="-1.56016"
                        z3="1.02404"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.11076"
                        y3="-0.87791"
                        z3="1.7685"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.66739"
                        y3="1.64571"
                        z3="-1.09499"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.40595"
                        y3="0.03746"
                        z3="-1.15783"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.31596"
                        y3="1.34772"
                        z3="-1.01568"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.56374"
                        y3="-1.99142"
                        z3="-0.01116"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.56988"
                        y3="-3.16781"
                        z3="0.88434"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.09767"
                        y3="-2.68801"
                        z3="-0.7604"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33007"
                        y3="1.85587"
                        z3="1.36353"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.08968"
                        y3="0.24171"
                        z3="1.28442"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.73148"
                        y3="1.58107"
                        z3="0.29935"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.30161"
                        y3="-2.12789"
                        z3="-0.22824"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.95174"
                        y3="1.25263"
                        z3="0.38408"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.65738"
                        y3="-2.90254"
                        z3="0.24473"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.48867"
                        y3="-1.19883"
                        z3="0.54936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
               </bondArray>
               <formula concise="C14H19ClO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.6015999999999</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/C14H19ClO2/c1-3-14(4-2)9-16-13(17-10-14)11-7-5-6-8-12(11)15/h5-8,13H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,16,17,14,15,5,6,12,13,9,4,1,2,3/E:(1,2)(3,4)(9,10)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:36ClOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s8;s9;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/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-7903.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=000232230-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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">0.000175 0.000061 0.047306 0.013871</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.685595e-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">1357.5371477640</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.508674"
                                 y3="2.697274"
                                 z3="-0.114425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.342394"
                                 y3="-0.646265"
                                 z3="-1.135704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.260216"
                                 y3="0.661956"
                                 z3="0.886319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.50803"
                                 y3="0.099505"
                                 z3="-0.082322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.733476"
                                 y3="-0.216904"
                                 z3="-1.394273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.647162"
                                 y3="1.142106"
                                 z3="0.688126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.670406"
                                 y3="-1.177573"
                                 z3="0.796267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.86981"
                                 y3="0.738732"
                                 z3="-0.487165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.368108"
                                 y3="0.40771"
                                 z3="-0.41645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.523879"
                                 y3="-2.311029"
                                 z3="0.187341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.801932"
                                 y3="1.123162"
                                 z3="0.683909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.792775"
                                 y3="-0.030502"
                                 z3="-0.172675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.842596"
                                 y3="0.898341"
                                 z3="-0.001526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.111293"
                                 y3="-1.408004"
                                 z3="-0.079844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.16795"
                                 y3="0.500536"
                                 z3="0.257125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.431299"
                                 y3="-1.833286"
                                 z3="0.177659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.460621"
                                 y3="-0.87889"
                                 z3="0.348388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.715028"
                                 y3="0.686827"
                                 z3="-2.045565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.192478"
                                 y3="-1.047309"
                                 z3="-1.953931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.026464"
                                 y3="1.319237"
                                 z3="1.707239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.624781"
                                 y3="2.107886"
                                 z3="0.132958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.658499"
                                 y3="-1.560161"
                                 z3="1.024042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.110758"
                                 y3="-0.877912"
                                 z3="1.768498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.667394"
                                 y3="1.645712"
                                 z3="-1.094988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.405951"
                                 y3="0.037457"
                                 z3="-1.157831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.315958"
                                 y3="1.347718"
                                 z3="-1.01568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.563743"
                                 y3="-1.991421"
                                 z3="-0.011163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.56988"
                                 y3="-3.167808"
                                 z3="0.884341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.097665"
                                 y3="-2.688007"
                                 z3="-0.7604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.330065"
                                 y3="1.855866"
                                 z3="1.363534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.089684"
                                 y3="0.241714"
                                 z3="1.284423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.731476"
                                 y3="1.581068"
                                 z3="0.299347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.301614"
                                 y3="-2.127894"
                                 z3="-0.228241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.951742"
                                 y3="1.252633"
                                 z3="0.384079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.657378"
                                 y3="-2.90254"
                                 z3="0.244731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.488667"
                                 y3="-1.198834"
                                 z3="0.549359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H19ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.6015999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19ClO2/c1-3-14(4-2)9-16-13(17-10-14)11-7-5-6-8-12(11)15/h5-8,13H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,16,17,14,15,5,6,12,13,9,4,1,2,3/E:(1,2)(3,4)(9,10)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:36ClOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s8;s9;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 4.511192 0.000000 3.579212 2.409725 0.000000 5.649491 2.521064 2.511431 0.000000 5.303422 1.478620 2.853768 1.556041 0.000000 4.509280 2.868283 1.481028 1.556181 2.488121 0.000000 6.531973 3.071553 3.033314 1.558593 2.568889 2.537643 0.000000 6.682805 3.844669 3.862839 1.557868 2.509982 2.546406 2.599614 0.000000 3.148864 1.460480 1.468550 2.911838 2.400612 2.412621 3.635433 4.251414 0.000000 7.846391 3.826713 4.469755 2.629704 3.176855 3.961943 1.543998 3.142558 4.785778 0.000000 7.520647 5.131213 4.569559 2.626208 3.940817 3.154830 3.138377 1.545332 5.334039 3.697792 0.000000 2.820756 2.421887 2.411584 4.303718 3.736508 3.734857 4.708992 5.723242 1.510342 5.796311 6.749432 0.000000 1.833142 3.717032 3.235983 5.410533 4.911614 4.548952 5.944669 6.731843 2.556555 7.132162 7.678488 1.412149 0.000000 4.124611 2.777709 3.292759 4.859088 4.234229 4.606389 4.866756 6.367729 2.539452 5.713318 7.401540 1.416892 2.420778 0.000000 2.777932 4.857811 4.475555 6.696623 6.169981 5.866251 7.061858 8.075660 3.860197 8.189872 9.001588 2.471474 1.407733 2.825935 0.000000 4.632766 4.168297 4.511731 6.251312 5.635474 5.907986 6.167936 7.769393 3.841636 6.971573 8.762589 2.461204 2.800083 1.410528 2.448611 0.000000 4.100395 5.032454 4.994985 7.050168 6.468534 6.442427 7.151318 8.527070 4.357635 8.113519 9.482388 2.847573 2.428785 2.445953 1.413082 1.414045 0.000000 5.060717 2.118751 3.273078 2.197299 1.114115 2.772174 3.530544 2.659773 2.659206 4.152704 4.143597 4.040663 4.999477 4.784674 6.320326 6.146412 6.805962 0.000000 6.285421 2.062315 3.836958 2.217583 1.101577 3.474388 2.794454 2.855659 3.322278 2.820401 4.298650 4.482077 5.740158 4.707945 6.909388 6.065336 7.042213 1.800995 0.000000 5.077886 3.844687 2.055617 2.218599 3.473463 1.101743 2.734701 2.924093 3.327899 4.210840 2.964603 4.465698 5.177333 5.268068 6.414349 6.485769 6.982873 3.818439 4.362599 0.000000 4.182586 3.292319 2.126101 2.204556 2.783684 1.114201 3.511061 2.701720 2.676575 4.810025 3.371575 4.042994 4.630177 5.134688 6.012880 6.410833 6.782283 2.602598 3.825264 1.806011 0.000000 6.065244 2.689208 2.629062 2.168003 2.767347 2.723089 1.105536 3.529667 3.170910 2.177961 4.146937 3.960212 5.230285 3.931036 6.227531 5.166914 6.193890 3.804555 3.068627 2.982128 3.774882 0.000000 6.921371 4.018941 3.357830 2.178109 3.512401 2.718417 1.108576 2.877102 4.304571 2.173603 2.835613 5.341432 6.459914 5.564816 7.560685 6.800148 7.703408 4.352419 3.837761 2.450900 3.714581 1.768823 0.000000 6.341222 4.038619 4.062292 2.181828 2.701657 2.741250 3.541436 1.110421 4.275317 4.161822 2.173640 5.785655 6.643357 6.614297 8.033197 8.007153 8.632588 2.373771 3.188342 3.263696 2.427699 4.336308 3.857211 0.000000 7.481668 4.120735 4.664297 2.182355 2.694945 3.498389 2.882172 1.108615 4.845449 2.846564 2.174296 6.276891 7.390507 6.762092 8.702202 8.167356 9.040160 2.907029 2.590358 3.938724 3.699692 3.855055 3.328487 1.770847 0.000000 2.727923 2.103283 2.102343 3.225539 2.606061 2.607503 4.310292 4.262728 1.115980 5.438569 5.397391 2.188866 2.759411 3.419506 4.144345 4.609576 4.898642 2.371148 3.592871 3.591941 2.379851 4.063829 4.944437 3.995270 4.902389 0.000000 8.486083 4.570976 5.134806 2.933086 3.615566 4.337562 2.213372 2.856896 5.499386 1.105835 3.200076 6.654067 7.950137 6.700836 9.084288 7.998835 9.099788 4.407605 3.207584 4.511225 5.046047 3.114174 2.553089 3.899597 2.335828 5.997532 0.000000 8.505618 4.566774 5.061716 3.568935 4.155995 4.723421 2.185828 4.151149 5.475777 1.105439 4.468842 6.302225 7.644487 6.025138 8.586277 7.162182 8.367517 5.184885 3.801255 4.815897 5.672824 2.501484 2.497229 5.205500 3.891427 6.252983 1.781454 0.000000 7.800614 3.449794 4.688822 2.928768 2.892949 4.344186 2.210695 3.523266 4.659758 1.105434 4.417642 5.596799 6.980292 5.406922 7.999458 6.651156 7.850478 3.866890 2.221659 4.826460 5.095887 2.554891 3.109974 4.383795 3.049216 5.291981 1.787728 1.777180 0.000000 7.047034 5.329950 4.268117 2.914638 4.317887 2.857201 3.503999 2.210183 5.228607 4.404132 1.105171 6.588436 7.363919 7.363917 8.676250 8.674959 9.262050 4.452755 4.899314 2.390122 2.982682 4.349915 3.020637 2.554922 3.109606 5.244464 4.092189 5.103411 5.164948 0.000000 8.106886 5.402063 4.864037 2.924577 4.318550 3.607940 2.847030 2.207633 5.719092 3.189331 1.104703 7.040275 8.062623 7.512447 9.318053 8.839553 9.661275 4.761854 4.532364 3.274621 4.100491 3.884274 2.324659 3.107365 2.544370 5.977849 2.634777 3.754292 4.090563 1.785712 0.000000 8.325695 6.005213 5.578888 3.568095 4.699474 4.126192 4.150564 2.189505 6.252524 4.475986 1.105268 7.709365 8.606471 8.401629 9.958311 9.779012 10.484877 4.736046 4.950771 3.972132 4.143690 5.194386 3.882416 2.491743 2.502622 6.193158 3.771299 5.250385 5.126892 1.781000 1.782173 0.000000 4.975158 2.391961 3.385974 4.415426 3.771377 4.497545 4.210661 5.918464 2.708532 4.846816 6.975289 2.154850 3.403546 1.093546 3.919197 2.187946 3.445553 4.508376 4.044051 5.167678 5.161016 3.263863 5.001844 6.299396 6.174883 3.697493 5.870959 5.103990 4.466607 7.079541 6.982255 7.968632 0.000000 2.881679 5.826099 5.269312 7.562766 7.072073 6.606829 8.010801 8.879355 4.729106 9.196442 9.759140 3.454777 2.173180 3.919485 1.093662 3.446339 2.187662 7.118225 7.861037 7.102855 6.636654 7.212257 8.453387 8.753951 9.561410 4.843435 10.061042 9.612939 9.035011 9.352816 10.132266 10.688601 5.012617 0.000000 5.727690 4.795264 5.335242 6.865238 6.241817 6.685350 6.581835 8.393634 4.713196 7.205805 9.378650 3.449576 3.895024 2.174710 3.441186 1.094950 2.179703 6.855053 6.518958 7.229688 7.281351 5.537857 7.226939 8.725464 8.696438 5.551434 8.275412 7.260353 6.832783 9.364475 9.352988 10.404629 2.524560 4.354338 0.000000 4.949811 6.094755 6.051920 8.126000 7.543291 7.511279 8.162836 9.612993 5.452880 9.088125 10.550175 3.942835 3.421010 3.441846 2.171993 2.184823 1.095277 7.885593 8.080186 8.009904 7.855503 7.172019 8.691341 9.727732 10.116639 5.974211 10.099175 9.276117 8.812389 10.315114 10.701262 11.562092 4.358810 2.515014 2.519729 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19ClO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.706104"
                                 y3="-2.338512"
                                 z3="0.122083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.372543"
                                 y3="0.799815"
                                 z3="1.13386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.209927"
                                 y3="-0.519006"
                                 z3="-0.876374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.485759"
                                 y3="-0.111183"
                                 z3="0.104216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.727011"
                                 y3="0.273459"
                                 z3="1.407142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.557013"
                                 y3="-1.096314"
                                 z3="-0.663019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.746393"
                                 y3="1.142016"
                                 z3="-0.785039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.794772"
                                 y3="-0.843272"
                                 z3="0.525504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.407419"
                                 y3="-0.207038"
                                 z3="0.419079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.675477"
                                 y3="2.216692"
                                 z3="-0.180224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.704755"
                                 y3="-1.305764"
                                 z3="-0.634704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.794845"
                                 y3="0.330723"
                                 z3="0.160248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.907991"
                                 y3="-0.521333"
                                 z3="-0.010253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.012048"
                                 y3="1.726681"
                                 z3="0.052051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.199192"
                                 y3="-0.031208"
                                 z3="-0.282815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.295932"
                                 y3="2.243834"
                                 z3="-0.21958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.390489"
                                 y3="1.364813"
                                 z3="-0.389264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.638568"
                                 y3="-0.620064"
                                 z3="2.066722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.241055"
                                 y3="1.073964"
                                 z3="1.962501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.929601"
                                 y3="-1.310534"
                                 z3="-1.677477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.460823"
                                 y3="-2.052388"
                                 z3="-0.099004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.766488"
                                 y3="1.594579"
                                 z3="-1.024173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.170662"
                                 y3="0.801638"
                                 z3="-1.750999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.522917"
                                 y3="-1.727148"
                                 z3="1.140234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.375616"
                                 y3="-0.176036"
                                 z3="1.193668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.427716"
                                 y3="-1.142368"
                                 z3="1.027485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.688033"
                                 y3="1.824627"
                                 z3="0.029265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.788318"
                                 y3="3.060941"
                                 z3="-0.884856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.271082"
                                 y3="2.632914"
                                 z3="0.760631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.185799"
                                 y3="-2.009087"
                                 z3="-1.311037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.059818"
                                 y3="-0.453457"
                                 z3="-1.241229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.59596"
                                 y3="-1.825927"
                                 z3="-0.238722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.153389"
                                 y3="2.387502"
                                 z3="0.199914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.034517"
                                 y3="-0.725812"
                                 z3="-0.408735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.443459"
                                 y3="3.325931"
                                 z3="-0.298418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.391216"
                                 y3="1.756333"
                                 z3="-0.601132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H19ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.6015999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19ClO2/c1-3-14(4-2)9-16-13(17-10-14)11-7-5-6-8-12(11)15/h5-8,13H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,7,8,16,17,14,15,5,6,12,13,9,4,1,2,3/E:(1,2)(3,4)(9,10)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:36ClOOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s8;s9;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8156925 0.2289863 0.1936811</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= 10440 NPrTT= 51773 LenC2= 9370 LenP2D= 30150.</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= 216 RedAO= T EigKep= 7.77D-04 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 209 210 210 210 211 MxSgAt= 36 MxSgA2= 36.</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">-1154.04695480389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.11931942422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072364620327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.34690761604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227588191826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.34685612798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051488057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37151744079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024661312801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37212462692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000607186137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37217180049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047173571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37218128596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009485469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37233118852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149902555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37233137668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37233176012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37233202274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37233203059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37233203118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37233203125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1154.37233203122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1154.37233203</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.149514444929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.425340588861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.763916664138e+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=279905356.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161542 IEndB=      161542 NGot=   939524096 MDV=   664727789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   664727789 LenY=   664680692</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=  23436 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523516 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=279754423.</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= 23436 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.70D+02 6.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.52D+01 1.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.60D-01 5.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.53D-04 8.31D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.64D-08 1.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.29D-12 1.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.04D-15 2.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 497 with 111 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 162.02 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">204.607 -9.513 174.553 7.893 -2.794 106.890</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">307.449 -11.351 330.320 22.234 -5.397 181.621</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">PT2536.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T12:14:27.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-100.70176 -18.77198 -18.76707 -9.99983 -9.96849 -9.94635 -9.94285 -9.92784 -9.91945 -9.91823 -9.91760 -9.91285 -9.91252 -9.90313 -9.89040 -9.88872 -9.88337 -9.18078 -7.00642 -6.99291 -6.99250 -0.97396 -0.90832 -0.81041 -0.76078 -0.75632 -0.70643 -0.67633 -0.67043 -0.65917 -0.61714 -0.61080 -0.56465 -0.56108 -0.54409 -0.53167 -0.48573 -0.47304 -0.44842 -0.43935 -0.43840 -0.41918 -0.41142 -0.40244 -0.39652 -0.38693 -0.38247 -0.37360 -0.36025 -0.35487 -0.34955 -0.34356 -0.34119 -0.32681 -0.32178 -0.31707 -0.30892 -0.30385 -0.29537 -0.28811 -0.27820 -0.27274 -0.26810 -0.26385 -0.23472 -0.22262 -0.22031 -0.20939</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.05256 -0.04410 -0.01595 0.04924 0.05350 0.07352 0.08589 0.09337 0.10362 0.10982 0.11266 0.11828 0.12152 0.13134 0.13524 0.13775 0.14050 0.14208 0.14614 0.15615 0.15906 0.16411 0.16573 0.16743 0.17253 0.18426 0.19267 0.19543 0.20298 0.21123 0.21874 0.22393 0.23162 0.23241 0.24591 0.25035 0.25834 0.26702 0.27161 0.27632 0.27680 0.29455 0.30477 0.31205 0.32147 0.32725 0.33528 0.33822 0.34840 0.35514 0.35953 0.36229 0.37195 0.37993 0.38324 0.38952 0.39689 0.40178 0.40912 0.40984 0.42122 0.42384 0.43464 0.43642 0.46246 0.46871 0.47398 0.49064 0.50711 0.52280 0.53051 0.54456 0.54635 0.56886 0.59091 0.59195 0.60408 0.60630 0.62017 0.64570 0.67775 0.69200 0.70928 0.73173 0.73840 0.79211 0.83657 0.83760 0.87108 0.89330 0.89762 0.90652 0.92241 0.93156 0.94132 0.96170 0.97713 0.98979 1.00051 1.01585 1.02399 1.03659 1.04034 1.05619 1.06588 1.08824 1.10722 1.12824 1.13412 1.13934 1.16287 1.16341 1.17958 1.19661 1.20592 1.21902 1.22179 1.24228 1.28669 1.30672 1.33889 1.38058 1.39320 1.45786 1.49426 1.75522 1.83167 5.88571 5.91632 5.93611 8.84912 22.31258 22.45998 22.51729 22.55992 22.57927 22.58299 22.60158 22.62052 22.65748 22.66074 22.67456 22.68505 22.68870 22.77567 41.54279 41.56945 217.75498</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.067624 -0.255442 -0.226698 0.375979 -0.422893 -0.423262 -0.388615 -0.445111 -0.102007 -0.738561 -0.724120 0.539771 -0.330244 -0.351997 -0.237260 -0.235982 -0.221883 0.190730 0.237372 0.240441 0.193547 0.244547 0.197303 0.199468 0.211677 0.214233 0.217762 0.221336 0.222015 0.224244 0.228031 0.219868 0.272127 0.255331 0.231868 0.234047</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.067624 -0.255442 -0.226698 0.375979 0.005209 0.010727 0.053235 -0.033966 0.112227 -0.077447 -0.051977 0.539771 -0.330244 -0.079870 0.018071 -0.004114 0.012164</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">7.26974161e-01 2.20331004e-01 2.38171881e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.04607034e+02 -9.51339105e+00 1.74553009e+02 7.89347993e+00 -2.79449021e+00 1.06889974e+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">-0.0004 0.0012 0.0019 5.4253 9.8732 12.0099 27.1011 46.7061 69.8580</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">24.9798 46.6298 69.8326 85.6096 96.4770 125.8000 157.4582 172.8705 200.5343 206.0855 220.2577 245.6036 288.9512 297.5218 306.6699 330.2615 352.5368 385.1193 414.4673 427.4144 437.1622 461.0247 497.5881 529.1135 549.9267 606.1972 633.0709 689.6081 722.2026 726.5947 755.9769 762.4843 788.8182 852.0626 863.9050 887.3938 904.2869 917.1402 925.2057 943.6453 947.9123 960.0472 992.7772 1005.0814 1008.5140 1019.8594 1031.8788 1043.4629 1056.8415 1067.1799 1074.5787 1123.3245 1166.8975 1170.9519 1181.0725 1193.4215 1210.4907 1226.9198 1261.2274 1278.1766 1281.7345 1308.5038 1315.2436 1338.2590 1347.2491 1348.5790 1356.0863 1368.9782 1387.6853 1394.3576 1400.1856 1426.2899 1452.0804 1458.5529 1468.3771 1470.4982 1476.2080 1482.0691 1488.4766 1489.0238 1494.9790 1579.2222 1612.7354 2911.7858 2925.7081 2935.0661 2961.8441 2979.4226 2983.8679 2990.1604 3009.8921 3044.4205 3070.9155 3072.9125 3074.6908 3080.4259 3082.8541 3086.4517 3136.9970 3154.3716 3170.8227 3178.4670</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.0023 4.3174 3.8947 2.5053 2.0681 3.5179 2.8993 4.6567 4.7439 2.5825 1.1800 3.7310 2.3157 2.6456 2.5171 2.1913 4.4007 2.5620 5.3472 3.1841 3.5464 3.3754 3.7702 4.1346 4.0470 5.2487 5.0761 5.7623 4.1425 2.9046 1.2785 1.2391 1.2877 2.4444 2.5106 2.2632 3.1129 2.7375 1.8890 6.4947 2.1608 1.4166 1.3401 1.5839 2.9592 3.1708 2.4513 2.1006 3.0016 1.9686 2.2423 1.6401 2.2609 1.0598 1.9072 1.8682 1.6791 1.2886 1.3488 1.4724 1.1656 1.3720 1.1500 1.3176 1.4174 1.5843 2.0119 1.3673 3.1793 1.2378 1.2038 2.1814 1.0788 1.0824 1.2239 1.9974 1.0917 1.0483 1.0485 1.0488 1.0648 6.4206 7.3433 1.0824 1.0686 1.0692 1.0604 1.0364 1.0370 1.0628 1.0992 1.0965 1.0981 1.0987 1.0996 1.0983 1.0966 1.0937 1.0861 1.0915 1.0948 1.0991</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0018 0.0055 0.0112 0.0108 0.0113 0.0328 0.0424 0.0820 0.1124 0.0646 0.0337 0.1326 0.1139 0.1380 0.1395 0.1408 0.3222 0.2239 0.5412 0.3427 0.3993 0.4227 0.5500 0.6820 0.7211 1.1364 1.1986 1.6146 1.2730 0.9035 0.4305 0.4244 0.4721 1.0456 1.1040 1.0500 1.4998 1.3567 0.9527 3.4074 1.1439 0.7693 0.7782 0.9427 1.7733 1.9431 1.5378 1.3476 1.9753 1.3210 1.5256 1.2193 1.8138 0.8562 1.5675 1.5677 1.4496 1.1429 1.2641 1.4173 1.1282 1.3840 1.1721 1.3903 1.5158 1.6976 2.1798 1.5098 3.6072 1.4179 1.3905 2.6146 1.3402 1.3567 1.5548 2.5448 1.4017 1.3567 1.3687 1.3701 1.4021 9.4344 11.2530 5.4071 5.3893 5.4268 5.4809 5.4208 5.4400 5.5985 5.8669 5.9878 6.1012 6.1127 6.1246 6.1404 6.1403 6.1383 6.2974 6.3990 6.4855 6.5419</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.5419 0.4530 1.3249 0.4638 0.3463 1.6666 1.2129 3.0266 2.2923 0.4621 0.1419 1.0080 0.6848 0.6241 0.1817 0.1183 0.7857 1.7889 7.5569 5.3641 3.5933 4.2012 5.8448 2.7722 2.6403 2.9189 7.8544 16.5088 0.5257 9.4191 4.8793 107.1545 14.1983 1.4871 42.0082 28.8032 17.6908 9.1674 1.4472 23.8472 19.5007 1.0448 0.1108 9.0047 123.6796 28.3876 58.4219 13.6867 14.7462 70.8812 13.2928 5.9072 2.9574 3.5577 10.6370 7.5377 6.5453 3.0699 9.0887 14.5114 2.5339 6.7240 1.3739 1.1971 5.2637 10.1816 28.4735 7.1917 22.7483 19.3755 18.9311 25.3907 4.9754 7.1505 8.8515 9.7099 30.0054 9.0192 7.9193 6.5576 7.8166 13.0761 9.2260 29.1163 22.7403 88.0768 55.4199 33.0877 21.9987 26.1753 27.3976 1.1686 36.6948 17.9879 81.2386 48.1689 34.1111 28.4129 3.0691 14.3689 6.6294 12.4134</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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