<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069989</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.1744"
                        y3="0.6397"
                        z3="0.9790"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.2590"
                        y3="-0.9567"
                        z3="-0.1176"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.8415"
                        y3="0.2938"
                        z3="-0.3241"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9065"
                        y3="0.0898"
                        z3="0.1114"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.1149"
                        y3="-1.0587"
                        z3="0.1001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0500"
                        y3="1.4424"
                        z3="-0.3126"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3240"
                        y3="1.3403"
                        z3="-0.0950"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0860"
                        y3="-2.2001"
                        z3="-0.1258"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.3100"
                        y3="0.4283"
                        z3="-0.5595"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3755"
                        y3="-0.0187"
                        z3="0.3442"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.5738"
                        y3="-2.0311"
                        z3="0.2628"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4901"
                        y3="2.4236"
                        z3="-0.4700"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.9294"
                        y3="2.2428"
                        z3="-0.0863"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.4979"
                        y3="-2.3825"
                        z3="-1.1236"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8997"
                        y3="-2.1386"
                        z3="0.6034"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4909"
                        y3="-3.0805"
                        z3="0.1421"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.5239"
                        y3="1.3063"
                        z3="-1.1792"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.7400"
                        y3="-0.4277"
                        z3="-1.0869"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7731"
                        y3="-0.9484"
                        z3="-0.0772"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5881"
                        y3="0.0004"
                        z3="1.4176"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.9153"
                        y3="0.8057"
                        z3="-0.1340"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 Cl 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">143.54930000000002</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/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,6,5,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s2;s1s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;/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-13419.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=000069989.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000069989</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 3 5 8 6 9 5 7 10 11 7 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.7773 1.3949 1.3948 1.4933 1.395 1.4933 1.3949 1.3949 1.4913 1.0875 1.3949 1.0868 1.0868 1.0948 1.0944 1.0959 1.0957 1.0935 1.0954 1.0944 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">3 3 5 2 2 6 5 5 7 2 2 4 3 3 7 4 4 6 2 2 2 14 14 15 1 1 1 3 3 17 4 4 4 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 8 8 6 9 9 7 10 10 4 11 11 7 12 12 6 13 13 14 15 16 15 16 16 3 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">120.001 120.9556 119.0435 120.0002 120.98 119.0198 119.9964 120.0243 119.9793 120.0031 120.2922 119.7047 119.9955 120.8245 119.1799 120.004 120.7086 119.2873 110.6152 111.1812 111.5205 109.689 107.0533 106.6196 110.642 107.4162 108.6237 110.6884 113.0923 106.1237 111.0528 110.0716 111.2569 108.7597 106.9753 108.6226</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">5 5 8 8 3 3 8 8 3 3 3 5 5 5 2 2 9 9 2 2 2 6 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 3 3 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 3 3 3 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">6 9 6 9 4 11 4 11 14 15 16 14 15 16 7 12 7 12 1 17 18 1 17 18 2 11 2 11 6 13 6 13 19 20 21 19 20 21 4 13 4 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">0.0137 -179.9868 179.9879 -0.0126 -0.0033 -179.9265 -179.9779 0.0988 -66.2094 55.9186 174.769 113.765 -124.107 -5.2566 -0.0196 179.8756 179.9809 -0.1239 -90.0087 151.0345 32.1054 89.9908 -28.966 -147.8952 -0.0014 179.9223 -179.9963 -0.0726 -0.0044 -179.8587 179.9905 0.1362 -33.2603 87.2392 -152.3003 146.7448 -92.7557 27.7048 0.0149 179.8713 -179.882 -0.0257</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3741 NPrTT= 18387 LenC2= 3564 LenP2D= 12451.</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= 130 RedAO= T EigKep= 6.06D-04 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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 6 out of a maximum of 109</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="57">0.00657 0.00853 0.00880 0.01604 0.01633 0.01703 0.02153 0.02156 0.02158 0.02167 0.02182 0.02218 0.04518 0.06928 0.07202 0.07250 0.07300 0.07410 0.12589 0.15749 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16053 0.16108 0.16220 0.17827 0.21829 0.22398 0.23512 0.24637 0.25008 0.25102 0.25287 0.33129 0.33281 0.34088 0.34179 0.34196 0.34236 0.34280 0.34324 0.34434 0.34653 0.35032 0.35173 0.35205 0.35608 0.42232 0.42830 0.46174 0.46463 0.46567 0.49581</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.93857504D-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">0.00113734 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000189 0.00000143 0.00000143</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">3.66540 2.70234 2.67292 2.86910 2.67976 2.82467 2.68151 2.67851 2.86911 2.07424 2.66310 2.07293 2.07179 2.09334 2.08930 2.08417 2.07610 2.07648 2.08689 2.09304 2.08626 2.06943 2.11491 2.09883 2.08058 2.12060 2.08197 2.06232 2.10873 2.11193 2.13756 2.07128 2.07434 2.11672 2.07745 2.08902 2.09972 2.08978 2.09369 1.94964 1.93996 1.93855 1.86856 1.87507 1.88887 1.95448 1.80079 1.78998 1.97241 1.99350 1.93485 1.94793 1.93565 1.94653 1.87079 1.88726 1.87217 0.00667 -3.12555 -3.12997 0.02100 -0.00412 3.13944 3.13256 -0.00706 -1.15225 0.93362 3.03775 1.99438 -2.20294 -0.09880 -0.00854 3.13378 3.12389 -0.01697 -1.41709 2.84132 0.60785 1.73388 -0.29090 -2.52436 0.00310 -3.14047 -3.11691 0.02272 -0.00471 3.13791 3.11525 -0.02531 -0.57421 1.51044 -2.68728 2.58959 -1.60895 0.47652 0.00760 -3.13503 -3.13473 0.00583</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">0.00002 0.00005 0.00001 0.00004 0.00003 0.00002 0.00002 0.00003 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">-0.00010 -0.00008 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00005 -0.00005 0.00007 -0.00002 -0.00002 -0.00004 -0.00002 0.00002 0.00006 0.00001 0.00001 -0.00004 0.00000 0.00007 -0.00008 0.00001 0.00002 0.00005 -0.00006 0.00006 -0.00001 -0.00005 -0.00010 0.00009 0.00001 -0.00006 0.00014 -0.00008 0.00000 0.00005 -0.00006 -0.00005 0.00011 0.00006 0.00015 -0.00010 -0.00017 -0.00003 0.00015 0.00008 0.00004 0.00009 -0.00033 0.00000 0.00006 0.00000 0.00006 -0.00018 0.00005 0.00003 -0.00024 0.00002 -0.00025 0.00003 0.00015 0.00004 0.00016 0.00004 0.00027 0.00016 0.00003 0.00026 0.00015 -0.00007 -0.00005 0.00019 0.00021 -0.00085 -0.00103 -0.00071 -0.00111 -0.00130 -0.00098 -0.00004 -0.00016 -0.00008 -0.00020 0.00000 0.00006 0.00004 0.00010 -0.00013 -0.00001 0.00009 -0.00018 -0.00006 0.00005 0.00005 0.00000 0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">0.00034 0.00015 0.00001 0.00010 0.00005 -0.00001 0.00003 0.00008 0.00008 0.00007 -0.00001 0.00003 0.00005 0.00006 0.00005 0.00008 -0.00005 -0.00002 0.00005 0.00004 0.00006 -0.00001 0.00014 -0.00012 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00006 0.00005 -0.00005 0.00000 0.00002 -0.00011 0.00009 0.00003 -0.00004 0.00001 0.00028 -0.00021 -0.00016 0.00006 0.00007 -0.00002 -0.00024 -0.00010 -0.00010 0.00009 0.00011 0.00018 -0.00003 -0.00001 -0.00009 -0.00001 0.00015 0.00000 0.00003 0.00013 -0.00002 0.00008 -0.00017 -0.00042 -0.00012 -0.00037 0.00032 0.00043 0.00015 0.00027 0.00038 0.00010 0.00014 0.00019 0.00005 0.00009 -0.00165 -0.00143 -0.00187 -0.00155 -0.00133 -0.00177 0.00013 0.00038 0.00007 0.00032 0.00005 -0.00008 0.00011 -0.00002 -0.00026 -0.00031 -0.00037 -0.00033 -0.00037 -0.00043 -0.00018 -0.00006 -0.00023 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">0.00024 0.00007 0.00003 0.00012 0.00006 0.00002 0.00005 0.00003 0.00013 0.00002 0.00006 0.00001 0.00003 0.00002 0.00003 0.00011 0.00001 0.00000 0.00005 0.00000 0.00006 0.00006 0.00006 -0.00011 -0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00001 0.00003 0.00001 -0.00004 0.00023 -0.00011 -0.00010 0.00021 -0.00003 -0.00019 -0.00027 0.00005 -0.00002 0.00013 0.00021 -0.00014 -0.00002 0.00005 -0.00009 0.00005 -0.00003 0.00005 0.00006 -0.00011 0.00000 -0.00017 -0.00014 -0.00027 -0.00008 -0.00021 0.00036 0.00070 0.00031 0.00029 0.00064 0.00025 0.00008 0.00014 0.00024 0.00030 -0.00250 -0.00247 -0.00258 -0.00266 -0.00263 -0.00274 0.00009 0.00022 -0.00001 0.00012 0.00005 -0.00002 0.00015 0.00008 -0.00040 -0.00032 -0.00028 -0.00050 -0.00043 -0.00038 -0.00013 -0.00006 -0.00020 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">3.66565 2.70241 2.67295 2.86923 2.67983 2.82469 2.68156 2.67854 2.86924 2.07426 2.66316 2.07293 2.07182 2.09336 2.08932 2.08428 2.07611 2.07648 2.08694 2.09304 2.08632 2.06949 2.11497 2.09872 2.08056 2.12065 2.08194 2.06234 2.10871 2.11193 2.13751 2.07133 2.07435 2.11668 2.07748 2.08902 2.09975 2.08979 2.09364 1.94987 1.93985 1.93844 1.86877 1.87504 1.88867 1.95421 1.80083 1.78995 1.97255 1.99371 1.93471 1.94790 1.93570 1.94644 1.87083 1.88723 1.87222 0.00673 -3.12566 -3.12997 0.02083 -0.00426 3.13917 3.13248 -0.00727 -1.15190 0.93432 3.03807 1.99467 -2.20230 -0.09855 -0.00846 3.13393 3.12413 -0.01667 -1.41959 2.83885 0.60528 1.73121 -0.29353 -2.52710 0.00319 -3.14024 -3.11692 0.02284 -0.00466 3.13789 3.11540 -0.02523 -0.57461 1.51011 -2.68756 2.58908 -1.60938 0.47614 0.00747 -3.13509 -3.13493 0.00571</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">0.000049 0.000014 0.007793 0.001137</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.784801e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 2 2 3 3 4 4 4 5 6 6 7 8 8 8 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">9 3 5 8 6 9 5 7 10 11 7 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.9396 1.43 1.4144 1.5183 1.4181 1.4948 1.419 1.4174 1.5183 1.0976 1.4093 1.0969 1.0963 1.1077 1.1056 1.1029 1.0986 1.0988 1.1043 1.1076 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">3 3 5 2 2 6 5 5 7 2 2 4 3 3 7 4 4 6 2 2 2 14 14 15 1 1 1 3 3 17 4 4 4 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">5 8 8 6 9 9 7 10 10 4 11 11 7 12 12 6 13 13 14 15 16 15 16 16 3 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">118.5698 121.1754 120.2542 119.2084 121.5013 119.2881 118.1625 120.8211 121.0046 122.4731 118.6758 118.8511 121.279 119.0291 119.6918 120.3052 119.7353 119.9594 111.7064 111.1514 111.0705 107.0605 107.4338 108.224 111.9835 103.1775 102.5583 113.011 114.219 110.859 111.6079 110.9048 111.5279 107.1883 108.1322 107.2676</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">5 5 8 8 3 3 8 8 3 3 3 5 5 5 2 2 9 9 2 2 2 6 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 3 3 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">3 3 3 3 5 5 5 5 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">6 9 6 9 4 11 4 11 14 15 16 14 15 16 7 12 7 12 1 17 18 1 17 18 2 11 2 11 6 13 6 13 19 20 21 19 20 21 4 13 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">0.3823 -179.0808 -179.3339 1.203 -0.2361 179.8766 179.4827 -0.4045 -66.0192 53.4923 174.0505 114.2693 -126.2192 -5.6609 -0.4893 179.5526 178.9858 -0.9723 -81.1934 162.7955 34.8274 99.3439 -16.6671 -144.6353 0.1775 -179.9354 -178.5855 1.3015 -0.2698 179.7891 178.4908 -1.4502 -32.9 86.5416 -153.9697 148.3723 -92.1861 27.3026 0.4352 -179.6238 -179.6069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.1744"
                                 y3="0.6397"
                                 z3="0.9790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.2590"
                                 y3="-0.9567"
                                 z3="-0.1176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.8415"
                                 y3="0.2938"
                                 z3="-0.3241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.9065"
                                 y3="0.0898"
                                 z3="0.1114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.1149"
                                 y3="-1.0587"
                                 z3="0.1001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0500"
                                 y3="1.4424"
                                 z3="-0.3126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3240"
                                 y3="1.3403"
                                 z3="-0.0950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0860"
                                 y3="-2.2001"
                                 z3="-0.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.3100"
                                 y3="0.4283"
                                 z3="-0.5595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.3755"
                                 y3="-0.0187"
                                 z3="0.3442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.5738"
                                 y3="-2.0311"
                                 z3="0.2628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.4901"
                                 y3="2.4236"
                                 z3="-0.4700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.9294"
                                 y3="2.2428"
                                 z3="-0.0863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.4979"
                                 y3="-2.3825"
                                 z3="-1.1236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.8997"
                                 y3="-2.1386"
                                 z3="0.6034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.4909"
                                 y3="-3.0805"
                                 z3="0.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.5239"
                                 y3="1.3063"
                                 z3="-1.1792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.7400"
                                 y3="-0.4277"
                                 z3="-1.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7731"
                                 y3="-0.9484"
                                 z3="-0.0772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.5881"
                                 y3="0.0004"
                                 z3="1.4176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.9153"
                                 y3="0.8057"
                                 z3="-0.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">143.54930000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,6,5,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s2;s1s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2597069 0.6797037 0.5712217</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="130">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="130">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">0.74381 1.22406 0.97372 1.01206 1.07990 0.92321 1.79856 1.80264 1.78758 0.22800 0.22755 0.22848 0.86633 0.91983 0.73180 0.88829 0.95718 0.62215 1.17436 0.81387 0.75975 0.35951 0.92774 0.91371 0.76348 -0.10464 -0.14862 0.18552 1.17430 0.81392 0.75236 0.35485 0.88740 0.92965 0.81025 -0.17939 -0.14827 0.20722 1.17438 0.81399 0.76200 0.34323 0.91213 0.93090 0.75675 -0.12716 -0.25109 0.19429 1.17433 0.81393 0.75036 0.54418 0.92421 0.93354 0.78679 0.18025 0.24380 0.25053 1.17437 0.81399 0.75578 0.51742 0.93023 0.93796 0.76190 0.06575 0.15355 0.24516 1.17434 0.81403 0.75101 0.53528 0.92656 0.93077 0.78200 0.13748 0.14394 0.24025 1.17414 0.81427 0.72370 0.72398 0.93192 0.89692 0.93028 0.22943 0.18638 0.22810 1.17425 0.81406 0.71916 0.90889 0.88809 0.98659 0.80156 0.12881 0.32710 0.11591 1.17415 0.81429 0.72565 0.71531 0.88576 0.93933 0.93146 0.14970 0.24723 0.23207 0.52114 0.23124 0.52080 0.23720 0.52070 0.23955 0.51330 0.25774 0.51140 0.24271 0.51542 0.25078 0.51448 0.20491 0.51518 0.20742 0.51400 0.26159 0.51178 0.24945 0.51416 0.26129</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6099 -0.6494 -1.4193</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2424</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.5219 -61.6573 -69.2904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6984 -5.9055 -1.5670</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.3654 4.4992 -3.1338 -1.6984 -5.9055 -1.5670</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-93.5252 -3.6952 -16.4078 -23.8026 -6.0219 -17.4456 -16.8476 -3.2288 -8.8011 -2.1141</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1972.4910 -567.4551 -189.9809 -54.2626 -81.2126 -29.0396 -18.6395 -49.1293 -5.9603 -406.6691 -342.2481 -135.9743 -10.3722 -20.2359 -10.5429</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.354024"
                                 y3="0.440787"
                                 z3="1.036186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.270358"
                                 y3="-0.973343"
                                 z3="-0.126017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.860338"
                                 y3="0.309272"
                                 z3="-0.353557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.95795"
                                 y3="0.102092"
                                 z3="0.091938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.125692"
                                 y3="-1.047202"
                                 z3="0.089034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.034092"
                                 y3="1.461754"
                                 z3="-0.348514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.355382"
                                 y3="1.364973"
                                 z3="-0.134074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.115068"
                                 y3="-2.234781"
                                 z3="-0.106961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.325416"
                                 y3="0.460994"
                                 z3="-0.608135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.447893"
                                 y3="-0.017075"
                                 z3="0.358401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.580671"
                                 y3="-2.031048"
                                 z3="0.261822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.490852"
                                 y3="2.444916"
                                 z3="-0.516008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.974715"
                                 y3="2.269602"
                                 z3="-0.140753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.552598"
                                 y3="-2.449935"
                                 z3="-1.101639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.956488"
                                 y3="-2.140756"
                                 z3="0.604053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.512592"
                                 y3="-3.111043"
                                 z3="0.185562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.585616"
                                 y3="1.430579"
                                 z3="-1.054422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.771609"
                                 y3="-0.364946"
                                 z3="-1.179233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.855365"
                                 y3="-0.967946"
                                 z3="-0.028076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.658495"
                                 y3="0.011497"
                                 z3="1.44541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.01009"
                                 y3="0.811707"
                                 z3="-0.106216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">143.54930000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,6,5,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s2;s1s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.586011 0.000000 2.857823 1.430019 0.000000 5.405865 2.483832 2.860793 0.000000 4.814464 1.414447 2.445450 1.418991 0.000000 3.739213 2.456629 1.418070 2.451716 2.798465 0.000000 4.939851 2.847950 2.464161 1.417405 2.433336 1.409251 0.000000 3.671290 1.518263 2.568639 3.865744 2.543574 3.858916 4.366015 0.000000 1.939648 2.552062 1.494751 4.355012 3.830254 2.513779 3.819709 2.997218 0.000000 6.850920 3.869690 4.378840 1.518267 2.554669 3.848491 2.555620 5.094644 5.873145 0.000000 5.573223 2.166902 3.437196 2.172898 1.097640 3.896105 3.426434 2.728464 4.714298 2.748078 0.000000 3.824081 3.447492 2.173450 3.443116 3.895405 1.096946 2.172724 4.738832 2.703712 4.726489 4.993043 0.000000 5.755450 3.944270 3.453361 2.180029 3.431447 2.175107 1.096345 5.462359 4.688350 2.765556 4.337387 2.500114 0.000000 4.021406 2.185475 2.941441 4.501268 3.249401 4.263141 4.893471 1.107749 3.051934 5.749386 3.442654 5.042800 5.969864 0.000000 2.967188 2.176898 2.849772 4.540424 3.310731 4.192978 4.878877 1.105607 2.893891 5.811858 3.555368 4.942773 5.954859 1.779917 0.000000 4.627395 2.173826 3.479962 4.054206 2.636804 4.628680 4.860681 1.102897 4.083593 5.028714 2.356683 5.600121 5.936710 1.782011 1.789253 0.000000 2.437373 3.464275 2.173735 4.870627 4.606593 2.647556 4.047568 4.061411 1.098623 6.363568 5.574344 2.388892 4.726031 4.015937 3.987578 5.144057 0.000000 2.428270 2.781306 2.188439 4.919626 4.154868 3.394249 4.595327 2.718487 1.098826 6.416193 4.877998 3.679272 5.526923 2.416441 2.645379 3.808788 1.809443 0.000000 7.422430 4.126889 4.896436 2.181644 2.733333 4.597174 3.421062 5.129942 6.370274 1.104334 2.527540 5.547550 3.745832 5.709194 5.962608 4.870067 6.949284 6.753188 0.000000 7.037555 4.344558 4.872864 2.175305 3.061975 4.353919 3.103385 5.499321 6.342419 1.107591 3.144873 5.194783 3.232656 6.300921 6.071911 5.360545 6.874000 6.955336 1.780233 0.000000 7.461423 4.637783 4.902519 2.180389 3.437065 4.103252 2.711892 5.962243 6.365026 1.103999 3.757497 4.805599 2.503878 6.524774 6.694891 5.993977 6.692192 6.966155 1.788075 1.780870 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2198013 0.6329128 0.5405388</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3741 NPrTT= 18387 LenC2= 3551 LenP2D= 12334.</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= 130 RedAO= T EigKep= 6.62D-04 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</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">-808.840717491466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.913634977582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072917486117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.042000227732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128365250150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.041580275772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000419951960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.044443998665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002863722894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045534823345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001090824680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045546393672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011570327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045547702269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001308597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045638912132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091209863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045639057454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045638996951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045639169574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045639172171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045639172237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045639172250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.045639172258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-809.045639172</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">8.066015367674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.053353388431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.627936457781e+02</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=37451962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71112 IEndB=       71112 NGot=  4160749568 MDV=  4124421587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4124421587 LenY=  4124404246</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=   8515 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">-6.33400752e-01 -2.55495659e-01 -5.58406273e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028110568 0.004323940 0.040311088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000713331 -0.018020832 0.003528754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012874151 0.008098804 -0.008348566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014103291 -0.000330311 -0.000125092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000300399 0.000142528 0.000324111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003762113 0.008636915 -0.000238134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002477782 0.011140870 -0.000749716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001193166 -0.008849665 0.001798655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015946927 0.000234721 -0.038826546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008529861 -0.000541034 -0.002567323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001915094 -0.005479372 0.000447367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004746929 0.004922350 -0.001221394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005348084 0.004098654 -0.000052610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006624183 -0.002987632 -0.005187605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008214351 0.000035039 0.001787369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003596725 -0.003601347 0.000565192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000550547 0.004952146 -0.000213548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001792776 -0.005747666 0.001270096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003337981 -0.005728220 0.000490882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005222089 -0.000364278 0.007074465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003808558 0.005064389 -0.000067445</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040311088</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009713908</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">-809.058781055579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058791562468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010506888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058791063003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000499464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058791787289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000724286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058791795708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058791801614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058791801731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058791801750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058791801761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-809.058791802</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.058479232897e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.025377394197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.492846472288e+02</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=37451962.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71112 IEndB=       71112 NGot=  4160749568 MDV=  4124421587</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4124421587 LenY=  4124404246</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=   8515 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="130">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-100.672369 -9.953842 -9.922155 -9.921588 -9.918756 -9.910926 -9.905483 -9.903872 -9.896463 -9.893669 -9.150824 -6.976409 -6.963180 -6.962991 -0.792036 -0.750866 -0.711072 -0.694739 -0.644581 -0.625669 -0.584729 -0.545141 -0.510177 -0.446455 -0.441034 -0.403900 -0.386813 -0.379392 -0.372316 -0.369285 -0.366536 -0.353582 -0.350841 -0.333370 -0.305637 -0.303571 -0.298364 -0.243416 -0.240805 -0.224495 -0.214618 -0.067155 -0.038840 0.000863 0.078006 0.089297 0.097791 0.103332 0.119968 0.130564 0.140451 0.145559 0.150684 0.157806 0.160755 0.165188 0.172750 0.189510 0.209685 0.217403 0.235777 0.243891 0.256447 0.263830 0.268760 0.278922 0.300332 0.313481 0.316006 0.353242 0.355961 0.372793 0.376061 0.378751 0.382897 0.401469 0.406939 0.416495 0.428147 0.442703 0.444420 0.452913 0.469655 0.487173 0.533369 0.558536 0.587479 0.631010 0.632196 0.654431 0.695106 0.716597 0.725102 0.729576 0.765025 0.803469 0.851486 0.889647 0.939991 0.961414 0.974578 1.002299 1.013746 1.036126 1.069885 1.084794 1.093401 1.108429 1.132188 1.150503 1.187245 1.213338 1.274490 1.299129 1.330477 1.436925 5.919443 5.926064 5.940397 8.679916 22.296523 22.523006 22.573688 22.599680 22.632962 22.635828 22.680038 22.699696 22.794168 217.552703</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="130">137.017171 15.957288 15.955704 15.956468 15.954851 15.954743 15.954859 15.953965 15.956034 15.955707 21.398605 20.480345 20.497403 20.497664 1.523325 2.111332 1.830100 1.674942 1.783791 1.470676 1.727907 1.371175 1.482443 1.121222 1.128966 1.328213 1.066772 1.115749 1.031311 1.254942 1.260433 1.597647 1.113468 1.239347 1.515783 1.141913 1.407414 2.258967 2.308914 1.184194 1.382207 1.900818 1.382832 1.911544 1.215878 1.104216 1.391417 1.137148 1.179500 1.174322 1.132405 1.130307 1.150720 1.051761 1.097850 0.923136 1.129037 1.124639 1.290887 1.009293 1.136463 1.305621 1.329498 1.305338 1.359626 1.257201 1.727208 1.447898 1.533010 1.774354 1.473480 1.700194 2.247989 2.257116 2.246127 1.677065 1.636519 1.680958 1.917254 1.993599 1.802170 2.046084 2.221112 1.723397 1.667939 2.591308 2.306109 3.425452 3.083482 2.256203 2.502769 2.478943 2.906656 2.922966 2.512926 2.416735 2.993549 3.143120 3.031991 3.022978 3.001183 3.157812 3.110500 2.729597 2.681179 2.753153 2.814301 2.854249 2.751313 2.665039 2.843621 2.594061 2.571234 2.683268 2.645118 2.919645 16.520913 16.522119 16.569403 34.758295 57.411578 57.413946 57.407623 57.401883 57.391844 57.395127 57.387972 57.394468 57.383990 561.714472</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.058479232897D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT502.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T15:33:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.015178 0.355336 0.397709 0.490575 -0.601915 -0.356110 -0.435665 -0.839138 -0.864417 -0.814942 0.247614 0.242001 0.239749 0.228963 0.245887 0.233792 0.280607 0.277402 0.224408 0.238763 0.224559</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.91093 -9.90548 -9.90387 -9.89646 -9.89367 -9.15082 -6.97641 -6.96318 -6.96299 -0.79204 -0.75087 -0.71107 -0.69474 -0.64458 -0.62567 -0.58473 -0.54514 -0.51018 -0.44645 -0.44103 -0.40390 -0.38681 -0.37939 -0.37232 -0.36929 -0.36654 -0.35358 -0.35084 -0.33337 -0.30564 -0.30357 -0.29836 -0.24342 -0.24081 -0.22449 -0.21462</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.06716 -0.03884 0.00086 0.07801 0.08930 0.09779 0.10333 0.11997 0.13056 0.14045 0.14556 0.15068 0.15781 0.16076 0.16519 0.17275 0.18951 0.20969 0.21740 0.23578 0.24389 0.25645 0.26383 0.26876 0.27892 0.30033 0.31348 0.31601 0.35324 0.35596 0.37279 0.37606 0.37875 0.38290 0.40147 0.40694 0.41650 0.42815 0.44270 0.44442 0.45291 0.46965 0.48717 0.53337 0.55854 0.58748 0.63101 0.63220 0.65443 0.69511 0.71660 0.72510 0.72958 0.76503 0.80347 0.85149 0.88965 0.93999 0.96141 0.97458 1.00230 1.01375 1.03613 1.06988 1.08479 1.09340 1.10843 1.13219 1.15050 1.18724 1.21334 1.27449 1.29913 1.33048 1.43693 5.91944 5.92606 5.94040 8.67992 22.29652 22.52301 22.57369 22.59968 22.63296 22.63583 22.68004 22.69970 22.79417 217.55270</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="130">-100.67237 -9.95384 -9.92216 -9.92159 -9.91876 -9.91093 -9.90548 -9.90387 -9.89646 -9.89367 -9.15082 -6.97641 -6.96318 -6.96299 -0.79204 -0.75087 -0.71107 -0.69474 -0.64458 -0.62567 -0.58473 -0.54514 -0.51018 -0.44645 -0.44103 -0.40390 -0.38681 -0.37939 -0.37232 -0.36929 -0.36654 -0.35358 -0.35084 -0.33337 -0.30564 -0.30357 -0.29836 -0.24342 -0.24081 -0.22449 -0.21462 -0.06716 -0.03884 0.00086 0.07801 0.08930 0.09779 0.10333 0.11997 0.13056 0.14045 0.14556 0.15068 0.15781 0.16076 0.16519 0.17275 0.18951 0.20969 0.21740 0.23578 0.24389 0.25645 0.26383 0.26876 0.27892 0.30033 0.31348 0.31601 0.35324 0.35596 0.37279 0.37606 0.37875 0.38290 0.40147 0.40694 0.41650 0.42815 0.44270 0.44442 0.45291 0.46965 0.48717 0.53337 0.55854 0.58748 0.63101 0.63220 0.65443 0.69511 0.71660 0.72510 0.72958 0.76503 0.80347 0.85149 0.88965 0.93999 0.96141 0.97458 1.00230 1.01375 1.03613 1.06988 1.08479 1.09340 1.10843 1.13219 1.15050 1.18724 1.21334 1.27449 1.29913 1.33048 1.43693 5.91944 5.92606 5.94040 8.67992 22.29652 22.52301 22.57369 22.59968 22.63296 22.63583 22.68004 22.69970 22.79417 217.55270</array>
                        <matrix cols="130"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     </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="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="130">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">0.74383 1.22403 0.97409 1.01240 1.07847 0.93529 1.79674 1.80261 1.78781 0.22869 0.22806 0.22924 0.83657 0.91358 0.72484 0.89952 0.99194 0.69889 1.17443 0.81391 0.75894 0.40173 0.91510 0.89977 0.75040 -0.09510 -0.15546 0.18652 1.17436 0.81398 0.75255 0.39355 0.87957 0.91541 0.80436 -0.18536 -0.18261 0.20978 1.17445 0.81404 0.76096 0.38375 0.89912 0.91786 0.74691 -0.12301 -0.23232 0.19458 1.17438 0.81397 0.74989 0.56550 0.91273 0.92535 0.78009 0.15691 0.23262 0.25704 1.17441 0.81402 0.75596 0.53576 0.92199 0.92795 0.75518 0.09303 0.14472 0.24988 1.17438 0.81407 0.75087 0.55161 0.91779 0.92211 0.77642 0.12597 0.13162 0.24362 1.17418 0.81430 0.72174 0.73847 0.92552 0.88538 0.92506 0.22814 0.18182 0.22904 1.17445 0.81403 0.72642 0.90561 0.86652 0.98220 0.73994 0.12900 0.30154 0.15157 1.17419 0.81433 0.72360 0.73082 0.87223 0.93517 0.92483 0.15046 0.25091 0.23188 0.51667 0.24733 0.51608 0.25130 0.51594 0.25004 0.50769 0.26649 0.50513 0.24276 0.51183 0.25788 0.51205 0.21472 0.51136 0.22112 0.50981 0.26384 0.50625 0.25495 0.51012 0.26470</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.106616 0.349754 0.424431 0.463655 -0.568477 -0.372891 -0.408470 -0.823649 -0.791289 -0.808420 0.236001 0.232621 0.234013 0.225819 0.252114 0.230299 0.273236 0.267529 0.226353 0.238805 0.225183</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">-9.17476597e-01 -1.95884863e-01 -6.56451999e-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">-2.3320 -0.4979 -1.6685</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9103</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.8767 -61.0757 -70.0574</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4750 -7.2388 -1.7200</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2068 5.5942 -3.3874 -1.4750 -7.2388 -1.7200</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-113.3316 2.7044 -16.4546 -24.5378 -3.0861 -20.0206 -19.3599 -1.5052 -9.3362 -2.1292</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2128.2820 -562.3395 -205.3503 -31.2703 -108.3001 -5.6371 -9.9228 -62.6171 3.7924 -424.3021 -369.5836 -138.9764 -8.8304 -25.8086 -4.6093</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">-809.0587918</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.524E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.638E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6406749,4.1591575,-2.5184826,-1.0966489,-5.3818363,-1.2787761</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11Cl1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9174766 -0.1958849 -0.656452</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.35402385"
                        y3="0.44078659"
                        z3="1.03618645">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002317 0.000016646 0.000027918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014880 0.000005584 0.000004234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015621 0.000025666 0.000005111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000433 -0.000000975 -0.000005196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011669 -0.000011396 0.000019256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015856 0.000024409 0.000023049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000012272 -0.000000299 -0.000007096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000031069 -0.000007680 -0.000043723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010796 0.000018623 -0.000046414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000029510 -0.000018863 0.000019729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003929 -0.000019834 -0.000007540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002368 0.000004169 -0.000014393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014674 0.000008518 -0.000002883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014071 -0.000012791 -0.000003981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001675 0.000011989 0.000027808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015079 -0.000017832 0.000020187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004800 -0.000006623 -0.000023021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008453 0.000000462 0.000014043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000196 -0.000025182 -0.000005642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002240 -0.000008963 0.000007583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004080 0.000014372 -0.000009028</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.27035819"
                        y3="-0.97334299"
                        z3="-0.12601713"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.86033825"
                        y3="0.30927242"
                        z3="-0.35355746"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.95794955"
                        y3="0.1020923"
                        z3="0.09193752"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12569249"
                        y3="-1.04720162"
                        z3="0.0890338"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.03409244"
                        y3="1.46175434"
                        z3="-0.34851352"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3553816"
                        y3="1.3649733"
                        z3="-0.13407379"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.11506839"
                        y3="-2.2347809"
                        z3="-0.10696097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.3254155"
                        y3="0.46099388"
                        z3="-0.60813451"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.44789306"
                        y3="-0.01707474"
                        z3="0.35840069"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.58067054"
                        y3="-2.03104759"
                        z3="0.26182224"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4908522"
                        y3="2.4449159"
                        z3="-0.516008"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.97471475"
                        y3="2.26960204"
                        z3="-0.14075325"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.55259831"
                        y3="-2.44993527"
                        z3="-1.10163915"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.95648757"
                        y3="-2.14075564"
                        z3="0.60405286"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.51259248"
                        y3="-3.11104313"
                        z3="0.18556178"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.58561603"
                        y3="1.4305795"
                        z3="-1.05442238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.77160876"
                        y3="-0.36494648"
                        z3="-1.17923309"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.85536497"
                        y3="-0.96794634"
                        z3="-0.02807609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6584951"
                        y3="0.01149735"
                        z3="1.44540987"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.0100899"
                        y3="0.81170707"
                        z3="-0.10621586"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">143.54930000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,6,5,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s2;s1s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069989</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jun-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H11Cl)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.35402"
                        y3="0.44079"
                        z3="1.03619"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.27036"
                        y3="-0.97334"
                        z3="-0.12602"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.86034"
                        y3="0.30927"
                        z3="-0.35356"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.95795"
                        y3="0.10209"
                        z3="0.09194"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.12569"
                        y3="-1.0472"
                        z3="0.08903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.03409"
                        y3="1.46175"
                        z3="-0.34851"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35538"
                        y3="1.36497"
                        z3="-0.13407"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.11507"
                        y3="-2.23478"
                        z3="-0.10696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.32542"
                        y3="0.46099"
                        z3="-0.60814"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.44789"
                        y3="-0.01708"
                        z3="0.3584"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.58067"
                        y3="-2.03105"
                        z3="0.26182"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.49085"
                        y3="2.44492"
                        z3="-0.51601"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.97472"
                        y3="2.2696"
                        z3="-0.14075"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.5526"
                        y3="-2.44993"
                        z3="-1.10164"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.95649"
                        y3="-2.14076"
                        z3="0.60405"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.51259"
                        y3="-3.11104"
                        z3="0.18556"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.58562"
                        y3="1.43058"
                        z3="-1.05442"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.77161"
                        y3="-0.36495"
                        z3="-1.17923"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.85537"
                        y3="-0.96795"
                        z3="-0.02808"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.6585"
                        y3="0.0115"
                        z3="1.44541"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.01009"
                        y3="0.81171"
                        z3="-0.10622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 Cl 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">143.54930000000002</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/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,6,5,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s2;s1s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;/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-23586.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=000069989-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">000069989</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">34.9688527 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000073 0.000029 0.117927 0.025909</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">-2.745702e-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">561.1860272191</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.354024"
                                 y3="0.440787"
                                 z3="1.036186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.270358"
                                 y3="-0.973343"
                                 z3="-0.126017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.860338"
                                 y3="0.309272"
                                 z3="-0.353557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.95795"
                                 y3="0.102092"
                                 z3="0.091938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.125692"
                                 y3="-1.047202"
                                 z3="0.089034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.034092"
                                 y3="1.461754"
                                 z3="-0.348514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.355382"
                                 y3="1.364973"
                                 z3="-0.134074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.115068"
                                 y3="-2.234781"
                                 z3="-0.106961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.325416"
                                 y3="0.460994"
                                 z3="-0.608135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.447893"
                                 y3="-0.017075"
                                 z3="0.358401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.580671"
                                 y3="-2.031048"
                                 z3="0.261822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.490852"
                                 y3="2.444916"
                                 z3="-0.516008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.974715"
                                 y3="2.269602"
                                 z3="-0.140753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.552598"
                                 y3="-2.449935"
                                 z3="-1.101639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.956488"
                                 y3="-2.140756"
                                 z3="0.604053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.512592"
                                 y3="-3.111043"
                                 z3="0.185562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.585616"
                                 y3="1.430579"
                                 z3="-1.054422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.771609"
                                 y3="-0.364946"
                                 z3="-1.179233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.855365"
                                 y3="-0.967946"
                                 z3="-0.028076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.658495"
                                 y3="0.011497"
                                 z3="1.44541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.01009"
                                 y3="0.811707"
                                 z3="-0.106216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">143.54930000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,6,5,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s2;s1s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 3.586011 0.000000 2.857823 1.430018 0.000000 5.405866 2.483832 2.860793 0.000000 4.814464 1.414446 2.445450 1.418992 0.000000 3.739213 2.456629 1.418070 2.451716 2.798465 0.000000 4.939852 2.847950 2.464162 1.417405 2.433336 1.409251 0.000000 3.671290 1.518263 2.568638 3.865744 2.543573 3.858915 4.366015 0.000000 1.939648 2.552063 1.494752 4.355013 3.830254 2.513780 3.819710 2.997219 0.000000 6.850920 3.869690 4.378840 1.518267 2.554670 3.848491 2.555619 5.094644 5.873146 0.000000 5.573224 2.166903 3.437196 2.172898 1.097640 3.896105 3.426434 2.728464 4.714299 2.748078 0.000000 3.824081 3.447493 2.173450 3.443117 3.895405 1.096946 2.172724 4.738832 2.703712 4.726489 4.993043 0.000000 5.755450 3.944270 3.453361 2.180029 3.431447 2.175107 1.096345 5.462359 4.688351 2.765556 4.337387 2.500114 0.000000 4.021406 2.185475 2.941441 4.501268 3.249400 4.263141 4.893470 1.107749 3.051934 5.749386 3.442654 5.042800 5.969863 0.000000 2.967189 2.176899 2.849772 4.540424 3.310731 4.192978 4.878878 1.105608 2.893892 5.811859 3.555369 4.942774 5.954859 1.779917 0.000000 4.627396 2.173826 3.479961 4.054205 2.636803 4.628679 4.860680 1.102897 4.083593 5.028713 2.356683 5.600121 5.936709 1.782011 1.789253 0.000000 2.437372 3.464274 2.173735 4.870627 4.606593 2.647556 4.047568 4.061411 1.098622 6.363568 5.574344 2.388892 4.726031 4.015936 3.987578 5.144057 0.000000 2.428270 2.781307 2.188440 4.919627 4.154868 3.394249 4.595327 2.718488 1.098826 6.416193 4.877999 3.679272 5.526923 2.416441 2.645379 3.808789 1.809442 0.000000 7.422430 4.126889 4.896435 2.181644 2.733333 4.597173 3.421061 5.129941 6.370274 1.104334 2.527540 5.547550 3.745832 5.709194 5.962609 4.870067 6.949284 6.753189 0.000000 7.037555 4.344557 4.872864 2.175304 3.061975 4.353919 3.103385 5.499320 6.342420 1.107591 3.144873 5.194783 3.232656 6.300920 6.071911 5.360545 6.874000 6.955336 1.780232 0.000000 7.461423 4.637783 4.902518 2.180389 3.437065 4.103252 2.711891 5.962242 6.365026 1.103999 3.757497 4.805599 2.503877 6.524774 6.694892 5.993977 6.692192 6.966155 1.788075 1.780870 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11Cl</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.023431"
                                 y3="-0.386491"
                                 z3="-0.73099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.15445"
                                 y3="0.970501"
                                 z3="0.227716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.443363"
                                 y3="-0.30077"
                                 z3="0.495001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.343721"
                                 y3="-0.146414"
                                 z3="-0.131473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.534872"
                                 y3="1.018201"
                                 z3="-0.076946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.359291"
                                 y3="-1.468462"
                                 z3="0.438731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.733616"
                                 y3="-1.39772"
                                 z3="0.135063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.666155"
                                 y3="2.247461"
                                 z3="0.260938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.891557"
                                 y3="-0.425013"
                                 z3="0.843688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.815353"
                                 y3="-0.055191"
                                 z3="-0.493567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.995967"
                                 y3="1.993301"
                                 z3="-0.28038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.10391"
                                 y3="-2.442847"
                                 z3="0.636996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.335182"
                                 y3="-2.313737"
                                 z3="0.103393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.034608"
                                 y3="2.471258"
                                 z3="1.281362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.553244"
                                 y3="2.168769"
                                 z3="-0.394234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.067609"
                                 y3="3.112182"
                                 z3="-0.071299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.140423"
                                 y3="-1.389343"
                                 z3="1.307481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.284603"
                                 y3="0.409404"
                                 z3="1.440917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.264474"
                                 y3="0.888119"
                                 z3="-0.135782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.954905"
                                 y3="-0.088255"
                                 z3="-1.591834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.390829"
                                 y3="-0.894068"
                                 z3="-0.064701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 Cl 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">143.54930000000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,6,5,9,4,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:21ClC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s2;;s2s4;s3;s4s6;s2;s1s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2198014 0.6329127 0.5405387</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= 3741 NPrTT= 18387 LenC2= 3551 LenP2D= 12334.</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= 130 RedAO= T EigKep= 6.62D-04 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21.</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">-808.871899199762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-808.931802232171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059903032409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.052210359568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120408127398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.052981065301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000770705733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058469336116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005488270815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058793022306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000323686189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058819612900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026590594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058823598784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003985885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058780344957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043253828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058780580703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058780549474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058780617759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058780619401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058780619477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058780619498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.058780619498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-809.058780619</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">8.058481188002e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.025377822583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.492848959439e+02</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=37451918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71068 IEndB=       71068 NGot=   939524096 MDV=   903196159</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196159 LenY=   903178818</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=   8515 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523752 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=37387139.</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= 8515 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 2.99D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 6.46D+01 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 2.01D-01 7.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 4.44D-05 8.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 4.41D-09 6.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 1.60D-13 3.71D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 7.44D-17 1.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 294 with 66 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 107.07 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">148.615 2.882 104.880 3.643 -3.449 67.723</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">263.688 4.272 199.454 5.736 -10.161 114.944</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">PT615.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-10T15:37:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-100.67237 -9.95384 -9.92215 -9.92158 -9.91875 -9.91092 -9.90547 -9.90386 -9.89646 -9.89367 -9.15082 -6.97641 -6.96318 -6.96299 -0.79203 -0.75086 -0.71107 -0.69474 -0.64458 -0.62567 -0.58473 -0.54514 -0.51017 -0.44645 -0.44103 -0.40390 -0.38681 -0.37939 -0.37231 -0.36928 -0.36653 -0.35358 -0.35084 -0.33337 -0.30563 -0.30356 -0.29836 -0.24342 -0.24080 -0.22449 -0.21462</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.06715 -0.03884 0.00087 0.07801 0.08931 0.09779 0.10333 0.11997 0.13056 0.14046 0.14557 0.15069 0.15781 0.16076 0.16520 0.17275 0.18952 0.20969 0.21741 0.23577 0.24392 0.25645 0.26385 0.26876 0.27894 0.30034 0.31355 0.31607 0.35325 0.35596 0.37281 0.37607 0.37875 0.38290 0.40148 0.40703 0.41659 0.42815 0.44270 0.44441 0.45293 0.46963 0.48723 0.53335 0.55853 0.58749 0.63101 0.63221 0.65441 0.69511 0.71658 0.72509 0.72953 0.76497 0.80347 0.85149 0.88965 0.93999 0.96142 0.97458 1.00234 1.01374 1.03614 1.06990 1.08480 1.09341 1.10844 1.13221 1.15051 1.18725 1.21336 1.27447 1.29914 1.33047 1.43692 5.91943 5.92604 5.94041 8.67992 22.29653 22.52301 22.57370 22.59969 22.63297 22.63583 22.68005 22.69971 22.79418 217.55271</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Cl C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.106652 0.349866 0.424343 0.463713 -0.568542 -0.372878 -0.408507 -0.823630 -0.791231 -0.808399 0.236001 0.232619 0.234023 0.225817 0.252108 0.230288 0.273233 0.267524 0.226340 0.238789 0.225174</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.106652 0.349866 0.424343 0.463713 -0.332541 -0.140259 -0.174484 -0.115416 -0.250474 -0.118096</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">-9.61397201e-01 1.79135497e-01 5.95630981e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.48614587e+02 2.88243419e+00 1.04879530e+02 3.64293732e+00 -3.44868758e+00 6.77225188e+01</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">-28.6606 -12.0186 -5.2594 -0.0018 0.0006 0.0024 3.6407 63.5656 80.9348</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">-28.1007 63.5481 80.9283 128.2992 175.2087 202.4086 273.9963 302.2672 333.0424 427.1506 443.7114 480.4952 533.5662 543.8717 611.1093 713.0784 740.0838 765.1585 832.4307 890.1247 893.5533 939.9851 960.4729 982.5447 1019.8535 1043.9435 1048.6651 1098.9599 1146.7156 1171.5399 1228.2879 1240.5569 1265.1117 1294.8567 1377.1909 1396.4821 1398.0284 1407.8318 1459.4016 1469.9692 1472.4690 1473.2548 1482.0738 1501.9243 1583.3662 1623.4164 2972.0092 2975.6881 3050.3592 3057.1552 3068.5898 3086.5403 3088.7438 3115.8567 3117.8727 3143.2090 3148.5482</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">1.0197 5.1922 5.1432 1.0590 5.1278 2.7644 2.5340 2.3258 4.9394 2.7887 2.7483 4.6899 4.1289 4.4920 3.8447 5.2042 3.4480 3.4093 1.4100 1.3945 1.5679 2.7306 1.3759 1.4746 1.4913 1.5419 1.5950 1.3329 1.5002 1.5129 1.8099 1.2364 3.6281 1.4046 5.8172 1.2358 1.2679 2.6196 1.1543 1.0575 1.1087 1.0753 1.2253 2.3613 6.3227 6.3749 1.0389 1.0388 1.0952 1.0947 1.0576 1.0998 1.0989 1.0912 1.0874 1.0973 1.1108</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0005 0.0124 0.0198 0.0103 0.0927 0.0667 0.1121 0.1252 0.3228 0.2998 0.3188 0.6380 0.6926 0.7829 0.8460 1.5591 1.1127 1.1760 0.5757 0.6510 0.7376 1.4215 0.7479 0.8388 0.9139 0.9900 1.0334 0.9484 1.1623 1.2234 1.6088 1.1211 3.4213 1.3876 6.5006 1.4199 1.4601 3.0590 1.4485 1.3463 1.4163 1.3751 1.5858 3.1384 9.3394 9.8989 5.4068 5.4192 6.0042 6.0283 5.8673 6.1733 6.1767 6.2419 6.2279 6.3876 6.4880</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">0.6124 1.2483 1.9872 0.8129 2.6532 3.4454 1.1371 1.2341 6.7097 0.6367 3.8112 17.6312 21.9332 0.6140 66.1330 4.3880 7.6067 13.7922 29.5303 3.3751 0.8213 4.1169 0.3093 0.7418 2.9119 3.2021 24.9115 2.5861 6.2655 3.2453 5.2090 37.8214 15.9632 1.2025 1.9966 19.9364 9.9738 1.3188 10.0036 17.6812 9.7300 17.9942 16.0551 7.4446 5.5870 44.0344 27.9553 29.5693 16.1951 22.6877 21.6465 16.8158 15.8425 24.4948 9.5061 17.6849 9.3744</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.13 0.24 -0.50 -0.04 -0.59 0.02 -0.09 0.30 0.47 0.10 0.19 0.09 0.03 -0.09 -0.11 -0.03 -0.11 -0.08 -0.05 0.02 0.04 0.02 -0.03 -0.06 -0.09 -0.07 -0.03 -0.11 -0.01 0.04 0.10 -0.14 -0.19 -0.05 -0.16 -0.02 -0.08 0.10 0.15 0.06 -0.01 -0.07 -0.14 -0.09 -0.01 -0.16 0.02 0.10 0.20 -0.15 -0.22 0.05 -0.21 -0.25 0.13 -0.11 -0.16 -0.07 -0.24 -0.19 -0.11 -0.27 0.17 0.01 0.13 0.17 -0.17 0.09 0.16 -0.09 0.14 0.21 0.15 -0.13 0.10 -0.06 0.05 -0.06 0.00 0.06 -0.14 -0.05 0.00 0.03 -0.08 0.02 0.04 0.04 0.03 -0.22 0.02 0.00 -0.15 -0.11 0.09 -0.02 -0.03 0.09 -0.03 -0.11 -0.02 0.24 -0.13 0.02 0.14 0.09 0.04 -0.32 0.06 -0.02 -0.19 -0.20 0.13 0.00 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                  </list>
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                             units="nonsi:hartree">-808.922820</scalar>
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               </property>
               <property>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11Cl/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,6H2,1-2H3">
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         </module>
      </module>
   </module>
</module>
