<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222377</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.6254"
                        y3="-2.11136"
                        z3="1.98654"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.21795"
                        y3="0.03625"
                        z3="-0.44918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.15838"
                        y3="0.85684"
                        z3="0.46676"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.51028"
                        y3="-2.03093"
                        z3="0.12607"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.55797"
                        y3="-0.48844"
                        z3="-0.78765"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.42512"
                        y3="0.77933"
                        z3="-0.76484"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48053"
                        y3="-1.15108"
                        z3="-2.14903"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0020"
                        y3="-0.13028"
                        z3="0.25645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26607"
                        y3="-0.85565"
                        z3="-0.00402"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94811"
                        y3="-0.64721"
                        z3="1.15421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.28198"
                        y3="1.07865"
                        z3="-0.40288"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.15631"
                        y3="0.0140"
                        z3="1.39612"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.48606"
                        y3="1.74436"
                        z3="-0.16901"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.42099"
                        y3="1.21195"
                        z3="0.72769"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.38268"
                        y3="1.31748"
                        z3="1.59213"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.85288"
                        y3="-1.20287"
                        z3="0.01513"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.81927"
                        y3="1.68873"
                        z3="-0.92548"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.24037"
                        y3="0.73546"
                        z3="-1.51239"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.81975"
                        y3="-2.03214"
                        z3="-2.11458"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.46391"
                        y3="-1.5027"
                        z3="-2.48414"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.08057"
                        y3="-0.47713"
                        z3="-2.91547"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.54311"
                        y3="1.48925"
                        z3="-1.09744"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.88025"
                        y3="-0.40388"
                        z3="2.09649"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.69901"
                        y3="2.68006"
                        z3="-0.6848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.36199"
                        y3="1.73449"
                        z3="0.90708"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.07195"
                        y3="1.17193"
                        z3="2.43221"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.13542"
                        y3="2.37523"
                        z3="1.46592"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.47702"
                        y3="0.71596"
                        z3="1.7177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C11H13ClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.56889999999993</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/C11H13ClO3/c1-8(7-14-2)15-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,6,5,8,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:28ClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s2s4s8;s1s8;s8;s10;s11;s12s13;s3;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;/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-10459.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=000222377.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000222377</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 5 9 6 15 9 6 7 16 17 18 19 20 21 9 10 11 12 13 22 14 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7148 1.4784 1.3783 1.4355 1.4423 1.2074 1.5361 1.5161 1.1144 1.1045 1.107 1.1018 1.0968 1.0962 1.4839 1.403 1.4052 1.3984 1.3956 1.094 1.3971 1.0905 1.4006 1.0895 1.0912 1.0964 1.0936 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">5 6 2 2 2 6 6 7 3 3 3 5 5 17 5 5 5 19 19 20 9 9 10 2 2 4 1 1 8 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 15 6 7 16 7 16 16 5 17 18 17 18 18 19 20 21 20 21 21 10 11 11 4 8 8 8 12 12 13 22 22 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">118.0519 114.3278 102.4371 108.3257 107.6069 113.7587 111.655 112.3455 110.2223 111.1329 101.8493 111.5755 111.9012 109.7789 110.6123 111.6344 112.1951 106.9118 107.1381 108.0963 120.563 120.5604 118.8731 121.668 109.3012 129.0308 119.886 118.8384 121.2741 120.2419 119.0913 120.6666 119.1008 120.2304 120.6687 120.1254 119.9335 119.9411 120.3837 119.6908 119.9255 102.553 109.9046 111.0401 111.0386 111.0609 110.962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">9 9 9 5 5 15 15 15 6 6 6 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 10 10 11 11 9 9 11 11 9 9 10 10 1 1 8 8 8 8 22 22 10 10 23 23 11 11 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 5 5 9 9 6 6 6 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">6 7 16 4 8 5 17 18 26 27 28 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 2 4 2 4 1 12 1 12 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">161.6154 -77.8768 43.8115 -0.8918 179.1216 78.4752 -45.7553 -162.6136 -172.5288 69.3213 -53.836 -100.8812 23.0937 146.5407 142.4477 -93.5774 29.8696 14.0064 137.9814 -98.5717 64.8479 -176.2361 -54.7216 178.0316 -63.0524 58.4621 -53.8809 65.0351 -173.4504 156.0588 -23.9265 -24.6359 155.3788 -1.3838 179.0622 179.2993 -0.2547 -178.9721 1.1858 0.3448 -179.4972 -179.5758 0.5263 -0.0172 -179.9152 -0.1658 179.8473 179.6738 -0.3132 0.2024 -179.8266 -179.9001 0.0709 -0.1121 179.917 179.8749 -0.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 36399 LenC2= 6588 LenP2D= 21505.</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= 184 RedAO= T EigKep= 7.20D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 142</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="78">0.00056 0.00149 0.00392 0.00666 0.00703 0.00790 0.01733 0.01993 0.02021 0.02084 0.02095 0.02104 0.02115 0.02119 0.02123 0.02308 0.04263 0.04993 0.05302 0.05681 0.05812 0.05943 0.06250 0.07642 0.10003 0.10466 0.11781 0.13756 0.15395 0.15977 0.15997 0.16000 0.16002 0.16010 0.16022 0.16107 0.16214 0.16439 0.16957 0.18785 0.20689 0.22046 0.22729 0.22786 0.24759 0.24989 0.25967 0.27172 0.28247 0.28841 0.30633 0.31147 0.32180 0.32954 0.33181 0.33546 0.34084 0.34107 0.34122 0.34161 0.34411 0.34624 0.34686 0.34746 0.34820 0.34941 0.35179 0.37807 0.39602 0.41338 0.42574 0.43400 0.45819 0.45900 0.48969 0.50222 0.51448 0.98164</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.93117223D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00092699 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">3.43412 2.84620 2.65585 2.75765 2.77168 2.36602 2.90239 2.90250 2.08877 2.10303 2.08763 2.08282 2.08832 2.08820 2.83211 2.68724 2.69414 2.66637 2.65856 2.06448 2.66582 2.06673 2.67242 2.06848 2.06942 2.08207 2.09854 2.09023 2.03391 2.00451 1.85215 1.90271 1.87652 1.97000 1.92556 1.93271 2.00320 1.93931 1.82272 1.90845 1.88751 1.89788 1.92648 1.92038 1.93873 1.88365 1.90071 1.89268 2.15471 2.07873 2.04958 2.13856 1.93017 2.21444 2.14424 2.02009 2.11864 2.12309 2.05331 2.10678 2.09325 2.08270 2.10724 2.08921 2.09394 2.10003 2.09256 2.08582 2.10479 1.84314 1.93953 1.95647 1.91236 1.91571 1.89603 2.72722 -1.42944 0.66669 -0.02313 3.11297 1.36804 -0.80846 -2.85166 2.94580 0.87349 -1.25189 -1.38253 0.81012 2.87407 2.81771 -1.27283 0.79112 0.64518 2.83782 -1.38141 1.02771 3.10474 -1.08244 3.08118 -1.12498 0.97103 -1.03339 1.04364 3.13965 2.88652 -0.26086 -0.27540 2.86041 -0.04642 3.11825 3.11518 -0.00333 -3.11380 0.02334 0.00869 -3.13736 -3.12469 0.01534 -0.00462 3.13541 -0.00602 3.13475 3.14016 -0.00226 0.00745 -3.13643 -3.13255 0.00675 -0.00222 -3.14150 3.14020 0.00093</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">-0.00005 -0.00002 0.00004 -0.00003 -0.00002 0.00007 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">-0.00022 -0.00008 0.00003 -0.00012 -0.00004 0.00001 0.00012 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00003 0.00009 0.00006 -0.00004 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00004 -0.00004 0.00001 0.00005 0.00004 -0.00010 0.00002 -0.00001 0.00009 0.00002 0.00004 -0.00017 0.00000 0.00003 0.00007 -0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00010 0.00002 0.00009 0.00002 0.00001 -0.00004 0.00009 0.00006 -0.00015 0.00001 0.00000 0.00000 0.00009 -0.00006 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00005 0.00000 0.00004 -0.00006 -0.00009 -0.00007 -0.00015 -0.00011 -0.00005 -0.00005 -0.00093 -0.00079 -0.00086 -0.00066 -0.00077 -0.00069 -0.00042 -0.00046 -0.00052 -0.00043 -0.00048 -0.00053 -0.00036 -0.00040 -0.00046 -0.00030 -0.00029 -0.00031 -0.00032 -0.00030 -0.00032 -0.00038 -0.00036 -0.00038 0.00066 0.00066 0.00076 0.00076 0.00020 0.00016 0.00010 0.00006 -0.00014 -0.00014 -0.00005 -0.00005 -0.00006 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00004 0.00004 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00005 -0.00001 0.00007 0.00000 -0.00003 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00012 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00003 0.00005 0.00004 -0.00006 -0.00006 -0.00008 -0.00002 0.00001 0.00003 0.00006 -0.00001 -0.00004 -0.00005 0.00002 0.00004 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00017 -0.00010 -0.00012 0.00002 0.00004 -0.00021 -0.00018 -0.00017 0.00039 0.00037 0.00039 -0.00013 -0.00019 -0.00015 -0.00019 -0.00025 -0.00020 -0.00011 -0.00016 -0.00012 -0.00010 -0.00010 -0.00012 -0.00005 -0.00005 -0.00008 -0.00014 -0.00014 -0.00017 0.00053 0.00055 0.00059 0.00061 0.00009 0.00005 0.00004 -0.00001 -0.00006 -0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">-0.00027 -0.00009 0.00010 -0.00012 -0.00007 0.00006 0.00016 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00006 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00001 -0.00004 0.00001 0.00008 0.00009 -0.00006 -0.00004 -0.00007 0.00001 0.00000 0.00005 -0.00014 0.00006 0.00003 0.00003 -0.00009 0.00000 0.00004 0.00001 0.00001 -0.00008 -0.00002 0.00010 0.00002 0.00001 -0.00002 0.00013 0.00005 -0.00017 0.00001 -0.00002 0.00001 0.00010 -0.00006 -0.00004 -0.00005 0.00001 0.00004 0.00000 -0.00004 0.00004 0.00010 0.00004 0.00000 0.00004 -0.00008 -0.00010 -0.00023 -0.00025 -0.00024 -0.00003 -0.00001 -0.00114 -0.00096 -0.00103 -0.00027 -0.00040 -0.00030 -0.00055 -0.00065 -0.00066 -0.00062 -0.00072 -0.00073 -0.00046 -0.00056 -0.00057 -0.00040 -0.00039 -0.00043 -0.00037 -0.00036 -0.00040 -0.00052 -0.00050 -0.00055 0.00119 0.00121 0.00135 0.00136 0.00029 0.00021 0.00014 0.00006 -0.00020 -0.00019 -0.00006 -0.00005 -0.00008 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00005 -0.00003 0.00004 0.00003 0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">3.43385 2.84612 2.65595 2.75753 2.77161 2.36608 2.90255 2.90249 2.08878 2.10306 2.08761 2.08281 2.08832 2.08822 2.83208 2.68730 2.69408 2.66641 2.65857 2.06449 2.66579 2.06676 2.67243 2.06847 2.06942 2.08208 2.09855 2.09028 2.03393 2.00446 1.85216 1.90278 1.87661 1.96994 1.92552 1.93265 2.00322 1.93932 1.82277 1.90831 1.88757 1.89791 1.92651 1.92028 1.93872 1.88369 1.90072 1.89269 2.15463 2.07871 2.04968 2.13858 1.93018 2.21442 2.14437 2.02014 2.11846 2.12310 2.05329 2.10679 2.09335 2.08263 2.10720 2.08916 2.09395 2.10008 2.09257 2.08578 2.10483 1.84324 1.93956 1.95647 1.91240 1.91563 1.89593 2.72699 -1.42969 0.66646 -0.02316 3.11296 1.36690 -0.80942 -2.85268 2.94553 0.87308 -1.25220 -1.38308 0.80947 2.87341 2.81708 -1.27355 0.79039 0.64471 2.83726 -1.38199 1.02731 3.10435 -1.08287 3.08081 -1.12533 0.97063 -1.03391 1.04313 3.13910 2.88771 -0.25965 -0.27405 2.86177 -0.04613 3.11846 3.11532 -0.00328 -3.11400 0.02315 0.00863 -3.13741 -3.12477 0.01526 -0.00463 3.13540 -0.00601 3.13476 3.14016 -0.00225 0.00741 -3.13646 -3.13260 0.00671 -0.00218 -3.14147 3.14024 0.00096</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">0.000068 0.000012 0.003734 0.000927</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.988449e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">10 5 9 6 15 9 6 7 16 17 18 19 20 21 9 10 11 12 13 22 14 23 14 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8173 1.5061 1.4054 1.4593 1.4667 1.252 1.5359 1.5359 1.1053 1.1129 1.1047 1.1022 1.1051 1.105 1.4987 1.422 1.4257 1.411 1.4069 1.0925 1.4107 1.0937 1.4142 1.0946 1.0951 1.1018 1.1105 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">5 6 2 2 2 6 6 7 3 3 3 5 5 17 5 5 5 19 19 20 9 9 10 2 2 4 1 1 8 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 15 6 7 16 7 16 16 5 17 18 17 18 18 19 20 21 20 21 21 10 11 11 4 8 8 8 12 12 13 22 22 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">116.5347 114.8498 106.1203 109.017 107.5168 112.8728 110.3266 110.7362 114.7751 111.1145 104.4343 109.3463 108.1464 108.7406 110.379 110.0294 111.0808 107.9252 108.9028 108.4424 123.4558 119.1025 117.432 122.5306 110.5906 126.8779 122.8561 115.7428 121.389 121.644 117.6459 120.7096 119.9344 119.3298 120.7357 119.703 119.974 120.323 119.8951 119.5089 120.5958 105.6039 111.1266 112.0975 109.5702 109.762 108.6343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 9 9 5 5 15 15 15 6 6 6 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 10 10 11 11 9 9 11 11 9 9 10 10 1 1 8 8 8 8 22 22 10 10 23 23 11 11 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">5 5 5 9 9 6 6 6 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 7 16 4 8 5 17 18 26 27 28 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 2 4 2 4 1 12 1 12 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">156.2584 -81.9006 38.1986 -1.3253 178.36 78.3832 -46.3213 -163.388 168.7817 50.0471 -71.7282 -79.213 46.4164 164.6721 161.4428 -72.9278 45.3278 36.9659 162.5953 -79.1491 58.8837 177.8886 -62.019 176.5385 -64.4565 55.6359 -59.2089 59.796 179.8884 165.3856 -14.9461 -15.779 163.8893 -2.6599 178.6625 178.4865 -0.191 -178.4076 1.3372 0.4976 -179.7575 -179.0315 0.8789 -0.2648 179.6456 -0.3447 179.6077 179.9182 -0.1294 0.4271 -179.7044 -179.482 0.3865 -0.1274 -179.9945 179.9203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.625402"
                                 y3="-2.111355"
                                 z3="1.986538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.217945"
                                 y3="0.036248"
                                 z3="-0.44918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.158381"
                                 y3="0.856842"
                                 z3="0.466763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.510279"
                                 y3="-2.030934"
                                 z3="0.12607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.557969"
                                 y3="-0.488444"
                                 z3="-0.787647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.425116"
                                 y3="0.779327"
                                 z3="-0.764841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.480532"
                                 y3="-1.151084"
                                 z3="-2.149034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.002004"
                                 y3="-0.130284"
                                 z3="0.256445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.266072"
                                 y3="-0.855652"
                                 z3="-0.004015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.948108"
                                 y3="-0.647206"
                                 z3="1.154205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.281977"
                                 y3="1.078653"
                                 z3="-0.40288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.156314"
                                 y3="0.014003"
                                 z3="1.396119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.486056"
                                 y3="1.74436"
                                 z3="-0.16901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.420993"
                                 y3="1.211953"
                                 z3="0.727694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.382682"
                                 y3="1.317484"
                                 z3="1.592134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.852879"
                                 y3="-1.202874"
                                 z3="0.015134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.81927"
                                 y3="1.688729"
                                 z3="-0.92548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.240371"
                                 y3="0.735461"
                                 z3="-1.512389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.819753"
                                 y3="-2.032136"
                                 z3="-2.114577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.463911"
                                 y3="-1.502698"
                                 z3="-2.484141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.080572"
                                 y3="-0.477126"
                                 z3="-2.915469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.543111"
                                 y3="1.489254"
                                 z3="-1.097443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.880252"
                                 y3="-0.403879"
                                 z3="2.096492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.699013"
                                 y3="2.680059"
                                 z3="-0.684802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.36199"
                                 y3="1.734485"
                                 z3="0.907081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.071948"
                                 y3="1.171932"
                                 z3="2.432214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.135421"
                                 y3="2.375227"
                                 z3="1.465918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.477019"
                                 y3="0.715957"
                                 z3="1.717702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H13ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.56889999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13ClO3/c1-8(7-14-2)15-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,6,5,8,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:28ClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s2s4s8;s1s8;s8;s10;s11;s12s13;s3;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.316195 0.000000 6.676231 3.187239 0.000000 2.833539 2.259413 4.665187 0.000000 5.275465 1.478352 2.438167 2.721615 0.000000 6.436914 2.350194 1.435456 4.145789 1.536134 0.000000 5.906248 2.427630 3.699911 3.135623 1.516068 2.556309 0.000000 2.703052 2.335340 5.258158 2.432379 3.727172 4.633552 4.353897 0.000000 3.019398 1.378303 4.278357 1.207413 2.449839 3.637523 3.097131 1.483919 0.000000 1.714832 3.614117 6.326448 3.002571 4.909249 5.881264 5.547804 1.402959 2.507492 0.000000 4.000426 2.708941 5.513889 3.627878 4.165216 4.730469 4.709273 1.405213 2.509399 2.418023 0.000000 2.685039 4.747606 7.421512 4.386194 6.137941 6.969268 6.760146 2.441460 3.798605 1.398385 2.807671 0.000000 4.500406 4.088492 6.733531 4.828865 5.550704 6.018991 6.080385 2.428521 3.789656 2.785655 1.395588 2.427552 0.000000 3.981609 4.928190 7.592174 5.131585 6.398093 7.020259 6.977643 2.806276 4.290086 2.409932 2.423088 1.397115 1.400586 0.000000 6.082220 3.239539 1.442345 4.648865 3.099175 2.418004 4.572094 4.806825 4.121101 5.698167 5.078992 6.670529 6.142144 6.859183 0.000000 4.976623 2.103335 2.480067 2.487120 1.114379 2.205660 2.196576 4.008591 2.610077 4.965453 4.741006 6.284768 6.101174 6.760222 3.019905 0.000000 6.532656 2.349850 2.103234 4.502565 2.197125 1.104476 3.110686 4.394074 3.720456 5.701717 4.179178 6.625868 5.359275 6.473112 2.606460 3.040929 0.000000 7.399604 3.279386 1.984565 4.924538 2.203105 1.106975 2.657330 5.600070 4.538930 6.878936 5.643148 7.980656 6.933063 7.996344 3.272987 2.831184 1.809063 0.000000 5.356726 2.722854 4.525339 2.595231 2.165339 3.507606 1.101848 4.147421 2.872718 5.176847 4.714620 6.424400 6.048731 6.787344 5.234731 2.508126 4.032099 3.725804 0.000000 6.801363 3.399086 3.841556 3.976956 2.174289 2.857470 1.096797 5.416524 4.098276 6.577186 5.789514 7.822032 7.162774 8.067659 4.957423 2.590295 3.609736 2.560576 1.766391 0.000000 6.358822 2.662754 4.187631 3.759135 2.180748 2.830490 1.096180 4.436622 3.451414 5.729000 4.476638 6.801174 5.773398 6.811229 5.023405 3.116344 3.032599 2.846706 1.768477 1.775238 0.000000 4.862785 2.373350 4.995069 3.872769 3.691065 4.044928 4.149656 2.160208 2.710894 3.407110 1.094045 3.901672 2.168433 3.419097 4.761846 4.474162 3.372680 4.860256 4.360949 5.189502 3.749077 0.000000 2.830532 5.715398 8.298497 5.080023 7.055218 7.934457 7.683904 3.427089 4.669928 2.163399 3.898178 1.090520 3.419242 2.166896 7.481155 7.092637 7.641657 8.959165 7.271477 8.725041 7.788231 4.992162 0.000000 5.589843 4.731576 7.188468 5.757649 6.138880 6.412811 6.606763 3.415233 4.664381 3.875113 2.156843 3.412801 1.089461 2.161420 6.635365 6.811063 5.611783 7.254062 6.683434 7.662552 6.147205 2.497239 4.317591 0.000000 4.841965 5.988249 8.576763 6.207041 7.463200 8.021638 8.030346 3.897460 5.381251 3.400051 3.410659 2.157051 2.162683 1.091190 7.786086 7.840790 7.411536 8.991802 7.844221 9.122744 7.810872 4.319964 2.493867 2.488713 0.000000 6.590781 4.211596 1.992423 5.316215 3.926383 3.285375 5.377438 5.672277 4.952878 6.417448 6.058958 7.393380 7.078238 7.684475 1.096361 3.601126 3.620827 3.972249 6.000978 5.629734 5.939923 5.818758 8.113777 7.605008 8.589168 0.000000 6.562461 3.579824 2.085726 5.301020 3.689528 2.758098 5.092311 4.985850 4.564257 5.922376 4.968593 6.720579 5.888292 6.699608 1.093567 3.871358 2.507990 3.574921 5.828874 5.545194 5.333402 4.570270 7.572366 6.225684 7.545464 1.805195 0.000000 4.989572 2.596661 2.100399 3.734537 2.780991 2.658180 4.293891 3.867169 3.212873 4.664493 4.331105 5.686000 5.408272 6.001056 1.094453 2.592667 2.837223 3.680119 4.761342 4.853027 4.800718 4.200502 6.466252 6.034984 6.961792 1.806167 1.802794 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8279643 0.3032108 0.2764785</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74382 1.22403 0.97463 1.00920 1.09417 0.91569 1.80322 1.78801 1.79769 0.22673 0.22802 0.22746 0.93566 0.74154 0.86237 0.91965 0.62606 0.83210 1.13234 0.85930 0.94384 0.90547 1.01203 1.20041 1.22859 0.19900 0.38328 0.44401 1.13233 0.85944 0.94394 0.88215 1.14977 1.32980 0.95665 0.38518 0.47493 0.14253 1.13245 0.85919 0.97327 0.84166 1.27715 1.08470 1.05003 0.40408 0.20542 0.36674 1.17449 0.81400 0.75594 0.52660 0.70044 0.90954 0.93051 -0.01100 0.04017 0.10810 1.17439 0.81411 0.74728 0.62319 0.90938 0.91410 0.77824 0.17638 0.14071 0.07118 1.17418 0.81431 0.72524 0.69318 0.93769 0.92867 0.87294 0.24712 0.22574 0.12840 1.17426 0.81383 0.75096 0.43096 0.88308 0.89728 0.86000 -0.03715 -0.08532 -0.01738 1.17448 0.81383 0.80224 0.19105 0.87938 0.86189 0.76372 0.05611 0.08965 0.15784 1.17435 0.81380 0.74759 0.68601 0.93552 0.81485 0.85126 0.15066 0.03746 0.13975 1.17438 0.81396 0.75658 0.55148 0.91482 0.86621 0.83544 0.10637 0.09069 0.21630 1.17435 0.81406 0.75395 0.50015 0.89076 0.88509 0.85450 0.08381 0.07092 0.20088 1.17437 0.81413 0.75466 0.50893 0.89026 0.90028 0.83739 0.01203 0.18562 0.15645 1.17441 0.81413 0.76006 0.51174 0.91229 0.87821 0.82125 0.15139 0.07128 0.11296 1.17433 0.81430 0.75236 0.65690 0.91168 0.93895 0.80180 0.16683 0.17931 0.11592 0.50588 0.23254 0.51333 0.28247 0.51424 0.26464 0.50839 0.22951 0.51073 0.25846 0.51116 0.26616 0.51150 0.21825 0.51305 0.22642 0.51742 0.24326 0.51669 0.24342 0.51672 0.25107 0.51932 0.27416 0.51971 0.25565</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9288 3.1519 -1.1289</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8639</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.5142 -97.7677 -90.3005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1258 5.4385 1.1713</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3466 -3.9069 3.5603 5.1258 5.4385 1.1713</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">138.4942 65.2642 -85.0687 19.4625 17.0987 -24.0130 0.0475 14.4709 -35.7314 -5.5906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3772.3731 -1050.1563 -948.2934 203.7997 -192.8250 86.1533 63.2329 -344.9342 72.9558 -741.0445 -675.7319 -325.4950 39.1911 -123.5356 13.5300</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="1.911663"
                                 y3="-2.428044"
                                 z3="1.837349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.274084"
                                 y3="0.002256"
                                 z3="-0.444033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.076193"
                                 y3="0.832284"
                                 z3="0.639032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.526715"
                                 y3="-2.131412"
                                 z3="0.125353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.60365"
                                 y3="-0.581242"
                                 z3="-0.84436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.624445"
                                 y3="0.559732"
                                 z3="-0.721537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.497145"
                                 y3="-1.135822"
                                 z3="-2.272715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.972777"
                                 y3="-0.189641"
                                 z3="0.341809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.304937"
                                 y3="-0.903689"
                                 z3="0.019874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.024545"
                                 y3="-0.769529"
                                 z3="1.103169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.171872"
                                 y3="1.132534"
                                 z3="-0.152938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.22163"
                                 y3="-0.067116"
                                 z3="1.357076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.363947"
                                 y3="1.839412"
                                 z3="0.088951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.39473"
                                 y3="1.236496"
                                 z3="0.846509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.136087"
                                 y3="1.605415"
                                 z3="1.457391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.841993"
                                 y3="-1.388461"
                                 z3="-0.127879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.211536"
                                 y3="1.476724"
                                 z3="-1.198114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.540872"
                                 y3="0.261087"
                                 z3="-1.261346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.711944"
                                 y3="-1.907364"
                                 z3="-2.327323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.453782"
                                 y3="-1.602489"
                                 z3="-2.56986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.260882"
                                 y3="-0.332907"
                                 z3="-2.994241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.36443"
                                 y3="1.58296"
                                 z3="-0.734881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.006338"
                                 y3="-0.543275"
                                 z3="1.951732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.490289"
                                 y3="2.851065"
                                 z3="-0.30945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.328563"
                                 y3="1.77343"
                                 z3="1.043697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.698326"
                                 y3="1.897037"
                                 z3="2.35893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.794028"
                                 y3="2.515972"
                                 z3="0.921577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.249067"
                                 y3="1.010892"
                                 z3="1.745829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H13ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.56889999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13ClO3/c1-8(7-14-2)15-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,6,5,8,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:28ClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s2s4s8;s1s8;s8;s10;s11;s12s13;s3;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.610862 0.000000 6.922436 3.116695 0.000000 2.994095 2.331373 4.652543 0.000000 5.566892 1.506146 2.523269 2.767134 0.000000 6.791406 2.431457 1.459284 4.189918 1.535880 0.000000 6.164419 2.476930 3.852935 3.259529 1.535937 2.559660 0.000000 2.851069 2.388044 5.159919 2.462885 3.788294 4.777730 4.446499 0.000000 3.246566 1.405415 4.197538 1.252045 2.476883 3.702758 3.180507 1.498686 0.000000 1.817259 3.724304 6.324573 3.052831 5.024789 6.083385 5.654772 1.422026 2.572550 0.000000 4.145630 2.710159 5.315971 3.689985 4.203529 4.863749 4.806306 1.425679 2.521316 2.433661 0.000000 2.742381 4.843578 7.388012 4.452926 6.248562 7.182083 6.857252 2.470450 3.863243 1.410981 2.814394 0.000000 4.633857 4.110289 6.541582 4.911689 5.604252 6.176998 6.169254 2.473125 3.827834 2.819646 1.406851 2.445120 0.000000 4.075549 4.998667 7.484726 5.219253 6.491823 7.223960 7.076132 2.855600 4.353304 2.442830 2.439427 1.410690 1.414184 0.000000 6.472475 3.106861 1.466711 4.748370 3.219163 2.465699 4.672935 4.620553 4.046908 5.691920 4.623341 6.574800 5.672544 6.569692 0.000000 5.247866 2.119525 2.653886 2.444712 1.105331 2.181769 2.187023 4.026195 2.587177 5.057840 4.739953 6.381111 6.129273 6.836413 3.400421 0.000000 7.120984 2.548806 2.130268 4.688121 2.174831 1.112877 2.913849 4.759895 3.949452 6.144762 4.519416 7.092113 5.733593 6.919606 2.659692 3.080788 0.000000 7.646474 3.377411 2.038046 4.874470 2.153190 1.104727 2.674144 5.759652 4.576175 7.053922 5.884168 8.198799 7.210474 8.268510 3.342480 2.625253 1.802472 0.000000 5.544919 2.717563 4.679167 2.733238 2.180119 3.510380 1.102179 4.157230 2.914852 5.198490 4.720733 6.426622 6.040662 6.784923 5.356478 2.526623 3.869875 3.720393 0.000000 6.992355 3.441719 4.075844 4.013933 2.177848 2.849671 1.105091 5.483464 4.136455 6.648085 5.892244 7.895525 7.263740 8.162936 5.158520 2.526532 3.379634 2.523270 1.784873 0.000000 6.718928 2.754934 4.225363 3.996727 2.191152 2.796657 1.105030 4.648258 3.638186 5.945107 4.690876 7.004466 5.967753 7.014295 4.933568 3.109327 2.721135 2.924741 1.795836 1.793027 0.000000 5.009835 2.295200 4.708533 3.915444 3.674949 4.118045 4.236192 2.161356 2.683492 3.415935 1.092475 3.906741 2.177736 3.435629 4.130397 4.413496 3.607409 5.107495 4.362288 5.300280 3.958221 0.000000 2.820124 5.824100 8.303170 5.138716 7.177152 8.160382 7.777683 3.452449 4.738045 2.167661 3.907962 1.093668 3.441598 2.182468 7.474989 7.206855 8.130167 9.166552 7.271162 8.787497 7.986548 5.000225 0.000000 5.728223 4.722746 6.934968 5.840929 6.165637 6.542935 6.680134 3.460185 4.692539 3.914219 2.171651 3.439178 1.094590 2.181991 6.027394 6.814675 5.932061 7.553233 6.661323 7.763735 6.318181 2.511645 4.351194 0.000000 4.911585 6.061357 8.466961 6.298005 7.560742 8.236471 8.127277 3.950645 5.448349 3.432008 3.436187 2.170510 2.185317 1.095091 7.477992 7.923826 7.871902 9.288019 7.835799 9.220603 8.010143 4.349020 2.509079 2.524194 0.000000 7.102841 4.162181 2.057798 5.592530 4.195384 3.359036 5.665087 5.499291 4.983005 6.437294 5.532881 7.262741 6.473583 7.282525 1.101785 4.208566 3.614719 4.061111 6.354537 6.049749 5.974557 5.116278 8.092143 6.806569 8.134867 0.000000 6.886614 3.239427 2.135084 5.231908 3.570365 2.686316 4.860786 4.673894 4.324664 5.834906 4.335532 6.561261 5.268368 6.320080 1.110502 4.043298 2.397382 3.591814 5.593939 5.439405 4.871754 3.686492 7.527628 5.436150 7.162233 1.807434 0.000000 5.398734 2.600660 2.143663 3.932749 3.060996 2.860613 4.562743 3.713869 3.228650 4.674041 3.914452 5.589432 4.971075 5.719451 1.106101 3.101490 3.132116 3.854567 5.039373 5.187126 4.926885 3.648500 6.448869 5.483786 6.658804 1.805962 1.800455 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7938068 0.2981583 0.2625035</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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 36399 LenC2= 6564 LenP2D= 21403.</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= 184 RedAO= T EigKep= 7.87D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 177 177 177 177 177 MxSgAt= 28 MxSgA2= 28.</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">-1111.44894213495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.44857888866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000363246295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.64264316940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194064280743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.63540766969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007235499709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.74166716327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106259493581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75088063733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009213474055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75169340121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000812763888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75181901253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125611313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75182517912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006166595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75183941921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014240088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75183961639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75183958751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75183970711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75183973513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75183973580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75183973582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.75183973585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1111.75183974</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.108273479934e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.820087848595e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.497862927759e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.58839842e-01 1.24006869e+00 -4.44152155e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000716113 -0.040974710 0.029742338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002624366 0.018552638 -0.001374474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017096132 0.001463511 0.003269490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010396546 -0.069267510 0.008106711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282139 0.006419153 -0.004134552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016408869 -0.007981399 -0.005330469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002878820 -0.013128360 -0.005642367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003585118 -0.003426658 -0.001273516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009452637 0.052594020 -0.008909396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007132321 0.021197100 -0.013223353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005780067 0.006579536 -0.006832904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006087117 -0.001093739 0.004385703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145140 0.009388107 -0.005958198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009671261 0.005429053 0.001892597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009311629 -0.004977220 0.004328394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002375323 0.003615151 -0.005984641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004409610 0.000336479 -0.003519477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006118062 -0.001817800 -0.004304866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487639 -0.001156536 0.000724318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690489 -0.000361461 -0.000216547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000490867 0.006307588 -0.002441263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000267470 -0.001070221 0.000885272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000851545 -0.001466310 0.001794485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000719731 0.003037969 -0.001868573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002544957 0.001017987 0.000739213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003384938 0.002969519 0.007909838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005538351 0.009627770 0.002307793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007837595 -0.001813657 0.004928444</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069267510</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012715391</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77004887304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77015375524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104882201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77015353164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000223593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77009503634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058495304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77009332888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001707455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77009545650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002127620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77009542070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77009548088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77009548102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77009548120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77009548118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1111.77009548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107327827291e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.778832772530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.477838317410e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT2663.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T20:16:21.000+01:00</scalar>
               </property>
               <property>
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                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.049958 -0.308273 -0.256715 -0.194689 0.051205 -0.348954 -0.747483 0.329476 0.209807 -0.351248 -0.326225 -0.228484 -0.234125 -0.207717 -0.512389 0.261584 0.204198 0.221118 0.262102 0.230807 0.222686 0.270247 0.260535 0.239319 0.239894 0.232215 0.206515 0.224635</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">0.74385 1.22400 0.97493 1.00963 1.09582 0.91943 1.80375 1.78488 1.79860 0.22699 0.22873 0.22783 0.93875 0.69565 0.86847 0.95127 0.62257 0.88671 1.13240 0.85928 0.94558 0.92034 1.00886 1.18246 1.22223 0.22241 0.38388 0.44418 1.13238 0.85941 0.94631 0.89563 1.15859 1.26154 0.99159 0.38702 0.42255 0.20695 1.13255 0.85912 0.97749 0.86142 1.27199 1.05196 1.04779 0.42159 0.21685 0.38121 1.17451 0.81401 0.75355 0.53244 0.70176 0.90884 0.91784 0.00103 0.07477 0.08282 1.17441 0.81414 0.74460 0.61668 0.92742 0.91913 0.74345 0.16827 0.14768 0.06198 1.17422 0.81434 0.72501 0.69540 0.93461 0.92566 0.86131 0.23650 0.21516 0.12194 1.17432 0.81387 0.74995 0.46976 0.87536 0.89881 0.83912 -0.05906 -0.14688 0.06733 1.17459 0.81386 0.80114 0.23619 0.85736 0.84586 0.74962 0.06470 0.08007 0.16354 1.17450 0.81382 0.74376 0.73274 0.92708 0.77359 0.82508 0.10927 0.01842 0.16426 1.17441 0.81397 0.75684 0.56538 0.92112 0.87966 0.80133 0.11152 0.07666 0.22353 1.17439 0.81408 0.75534 0.51193 0.89386 0.89641 0.82475 0.08809 0.04420 0.21384 1.17440 0.81415 0.75462 0.52094 0.88683 0.91789 0.80745 0.00355 0.17004 0.18033 1.17444 0.81414 0.76043 0.52375 0.91284 0.89170 0.79089 0.13976 0.04590 0.15749 1.17438 0.81435 0.74955 0.66472 0.87237 0.87831 0.87654 0.14920 0.16084 0.15522 0.50896 0.23591 0.51020 0.30388 0.51349 0.26889 0.50768 0.23185 0.50756 0.27015 0.50816 0.27552 0.51106 0.21315 0.51083 0.22754 0.51456 0.24756 0.51429 0.24560 0.51422 0.25759 0.51268 0.29337 0.51390 0.26025</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.001849 -0.321603 -0.261985 -0.221959 0.038453 -0.317741 -0.704138 0.317430 0.213064 -0.282537 -0.324420 -0.216883 -0.230203 -0.211340 -0.495456 0.255137 0.185925 0.217623 0.260470 0.222288 0.216321 0.275793 0.261633 0.237883 0.240103 0.228196 0.193946 0.225848</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">6.78191969e-01 1.49236691e+00 -6.48210514e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.7238 3.7932 -1.6476</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4805</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.6078 -97.5534 -92.1911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.4456 8.8890 2.6104</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1763 -3.7693 1.5930 5.4456 8.8890 2.6104</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">121.4823 88.6052 -89.4408 14.5367 22.1376 -37.9157 -0.2234 19.8043 -35.0780 -5.3745</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3731.2791 -1226.5282 -915.7723 251.7961 -176.7937 136.9578 50.1631 -404.4482 61.8093 -770.1671 -702.7444 -348.4263 44.2735 -140.9733 24.8857</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">-1111.7700955</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.531E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.284E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.6180119,-2.8023733,1.1843615,4.0486842,6.6087431,1.9407828</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H13Cl1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.678192 1.4923669 -0.6482105</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="1.91166345"
                        y3="-2.4280437"
                        z3="1.83734872">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006075 0.000049396 -0.000019460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000042177 0.000028354 -0.000019928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024153 -0.000002386 -0.000017226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001299 -0.000067852 0.000006502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000061080 -0.000010599 0.000007595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000056263 0.000023209 0.000030933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000005995 -0.000015186 -0.000004571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005177 0.000042837 -0.000024664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000046598 0.000048594 0.000025358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008812 -0.000096873 0.000037666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012441 -0.000029779 0.000007955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008846 0.000032461 -0.000018534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005098 0.000011351 -0.000002836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000037 -0.000002866 0.000001930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000034133 -0.000009572 -0.000017664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010423 -0.000002163 -0.000002973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005954 0.000001583 -0.000003330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005799 -0.000000410 -0.000001799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000283 0.000004368 0.000002551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005037 -0.000000025 0.000008807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004201 0.000001658 -0.000001342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006483 0.000000543 -0.000002839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003888 -0.000000463 0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003825 -0.000000863 -0.000003139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000969 -0.000002581 0.000001416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006109 0.000001187 0.000005574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006793 -0.000000214 -0.000003049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010572 -0.000003711 0.000003887</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27408382"
                        y3="0.00225599"
                        z3="-0.44403312"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.07619266"
                        y3="0.8322835"
                        z3="0.6390324"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.52671469"
                        y3="-2.13141236"
                        z3="0.12535341"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.60364983"
                        y3="-0.58124152"
                        z3="-0.84435964"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.62444467"
                        y3="0.55973154"
                        z3="-0.72153671"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.49714521"
                        y3="-1.13582209"
                        z3="-2.27271545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9727765"
                        y3="-0.18964128"
                        z3="0.34180878"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30493737"
                        y3="-0.9036888"
                        z3="0.0198736"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.02454478"
                        y3="-0.76952925"
                        z3="1.10316944"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.17187177"
                        y3="1.13253432"
                        z3="-0.15293824"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2216304"
                        y3="-0.06711608"
                        z3="1.35707576"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36394677"
                        y3="1.83941164"
                        z3="0.08895064"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.39473014"
                        y3="1.23649596"
                        z3="0.84650876"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.13608673"
                        y3="1.60541458"
                        z3="1.45739091"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.84199292"
                        y3="-1.3884615"
                        z3="-0.12787902"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.21153575"
                        y3="1.47672398"
                        z3="-1.19811421"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.54087244"
                        y3="0.26108747"
                        z3="-1.26134644"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.71194435"
                        y3="-1.90736372"
                        z3="-2.32732296"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.45378168"
                        y3="-1.60248899"
                        z3="-2.56986019"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.26088215"
                        y3="-0.33290698"
                        z3="-2.9942407"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.36443013"
                        y3="1.58295953"
                        z3="-0.73488123"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.00633774"
                        y3="-0.54327499"
                        z3="1.95173175"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.49028943"
                        y3="2.85106513"
                        z3="-0.30944958"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3285632"
                        y3="1.77342958"
                        z3="1.04369726"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.69832587"
                        y3="1.89703688"
                        z3="2.35893039"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.79402763"
                        y3="2.51597153"
                        z3="0.92157731"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.24906654"
                        y3="1.01089162"
                        z3="1.74582937"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.56889999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H13ClO3/c1-8(7-14-2)15-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,6,5,8,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:28ClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s2s4s8;s1s8;s8;s10;s11;s12s13;s3;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000222377</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Nov-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H13ClO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.91166"
                        y3="-2.42804"
                        z3="1.83735"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27408"
                        y3="0.00226"
                        z3="-0.44403"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.07619"
                        y3="0.83228"
                        z3="0.63903"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.52672"
                        y3="-2.13141"
                        z3="0.12535"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.60365"
                        y3="-0.58124"
                        z3="-0.84436"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.62445"
                        y3="0.55973"
                        z3="-0.72154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.49715"
                        y3="-1.13582"
                        z3="-2.27272"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.97278"
                        y3="-0.18964"
                        z3="0.34181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30494"
                        y3="-0.90369"
                        z3="0.01987"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.02454"
                        y3="-0.76953"
                        z3="1.10317"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.17187"
                        y3="1.13253"
                        z3="-0.15294"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.22163"
                        y3="-0.06712"
                        z3="1.35708"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.36395"
                        y3="1.83941"
                        z3="0.08895"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.39473"
                        y3="1.2365"
                        z3="0.84651"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.13609"
                        y3="1.60542"
                        z3="1.45739"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.84199"
                        y3="-1.38846"
                        z3="-0.12788"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.21154"
                        y3="1.47672"
                        z3="-1.19811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.54087"
                        y3="0.26109"
                        z3="-1.26135"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.71194"
                        y3="-1.90736"
                        z3="-2.32732"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.45378"
                        y3="-1.60249"
                        z3="-2.56986"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.26088"
                        y3="-0.33291"
                        z3="-2.99424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.36443"
                        y3="1.58296"
                        z3="-0.73488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.00634"
                        y3="-0.54328"
                        z3="1.95173"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.49029"
                        y3="2.85107"
                        z3="-0.30945"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.32856"
                        y3="1.77343"
                        z3="1.0437"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.69833"
                        y3="1.89704"
                        z3="2.35893"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.79403"
                        y3="2.51597"
                        z3="0.92158"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.24907"
                        y3="1.01089"
                        z3="1.74583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C11H13ClO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">215.56889999999993</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/C11H13ClO3/c1-8(7-14-2)15-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,6,5,8,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:28ClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s2s4s8;s1s8;s8;s10;s11;s12s13;s3;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;/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-17764.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=000222377-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">000222377</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000187 0.000040 0.103135 0.031853</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.018173e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1081.8965131884</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.911663"
                                 y3="-2.428044"
                                 z3="1.837349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.274084"
                                 y3="0.002256"
                                 z3="-0.444033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.076193"
                                 y3="0.832284"
                                 z3="0.639032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.526715"
                                 y3="-2.131412"
                                 z3="0.125353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.60365"
                                 y3="-0.581242"
                                 z3="-0.84436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.624445"
                                 y3="0.559732"
                                 z3="-0.721537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.497145"
                                 y3="-1.135822"
                                 z3="-2.272715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.972777"
                                 y3="-0.189641"
                                 z3="0.341809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.304937"
                                 y3="-0.903689"
                                 z3="0.019874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.024545"
                                 y3="-0.769529"
                                 z3="1.103169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.171872"
                                 y3="1.132534"
                                 z3="-0.152938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.22163"
                                 y3="-0.067116"
                                 z3="1.357076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.363947"
                                 y3="1.839412"
                                 z3="0.088951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.39473"
                                 y3="1.236496"
                                 z3="0.846509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.136087"
                                 y3="1.605415"
                                 z3="1.457391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.841993"
                                 y3="-1.388461"
                                 z3="-0.127879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.211536"
                                 y3="1.476724"
                                 z3="-1.198114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.540872"
                                 y3="0.261087"
                                 z3="-1.261346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.711944"
                                 y3="-1.907364"
                                 z3="-2.327323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.453782"
                                 y3="-1.602489"
                                 z3="-2.56986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.260882"
                                 y3="-0.332907"
                                 z3="-2.994241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.36443"
                                 y3="1.58296"
                                 z3="-0.734881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.006338"
                                 y3="-0.543275"
                                 z3="1.951732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.490289"
                                 y3="2.851065"
                                 z3="-0.30945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.328563"
                                 y3="1.77343"
                                 z3="1.043697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.698326"
                                 y3="1.897037"
                                 z3="2.35893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.794028"
                                 y3="2.515972"
                                 z3="0.921577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.249067"
                                 y3="1.010892"
                                 z3="1.745829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H13ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.56889999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13ClO3/c1-8(7-14-2)15-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,6,5,8,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:28ClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s2s4s8;s1s8;s8;s10;s11;s12s13;s3;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.610862 0.000000 6.922436 3.116696 0.000000 2.994096 2.331373 4.652543 0.000000 5.566893 1.506147 2.523270 2.767134 0.000000 6.791406 2.431457 1.459284 4.189918 1.535881 0.000000 6.164418 2.476929 3.852935 3.259528 1.535936 2.559660 0.000000 2.851069 2.388044 5.159920 2.462885 3.788295 4.777731 4.446499 0.000000 3.246566 1.405415 4.197539 1.252044 2.476884 3.702759 3.180507 1.498686 0.000000 1.817260 3.724304 6.324574 3.052831 5.024790 6.083385 5.654772 1.422025 2.572550 0.000000 4.145630 2.710160 5.315971 3.689985 4.203529 4.863750 4.806306 1.425679 2.521316 2.433660 0.000000 2.742382 4.843578 7.388012 4.452926 6.248562 7.182083 6.857252 2.470449 3.863242 1.410980 2.814393 0.000000 4.633858 4.110290 6.541582 4.911690 5.604253 6.176998 6.169254 2.473125 3.827834 2.819646 1.406851 2.445120 0.000000 4.075550 4.998667 7.484726 5.219253 6.491823 7.223960 7.076132 2.855599 4.353304 2.442830 2.439426 1.410690 1.414184 0.000000 6.472476 3.106861 1.466711 4.748371 3.219164 2.465699 4.672935 4.620553 4.046908 5.691920 4.623342 6.574800 5.672544 6.569692 0.000000 5.247866 2.119525 2.653886 2.444712 1.105330 2.181769 2.187023 4.026195 2.587178 5.057840 4.739953 6.381110 6.129273 6.836413 3.400421 0.000000 7.120984 2.548806 2.130268 4.688121 2.174831 1.112876 2.913849 4.759896 3.949453 6.144762 4.519416 7.092113 5.733593 6.919606 2.659692 3.080787 0.000000 7.646473 3.377410 2.038045 4.874468 2.153189 1.104727 2.674143 5.759652 4.576175 7.053921 5.884168 8.198798 7.210474 8.268510 3.342480 2.625252 1.802472 0.000000 5.544919 2.717563 4.679167 2.733237 2.180119 3.510381 1.102180 4.157230 2.914853 5.198490 4.720733 6.426621 6.040662 6.784923 5.356478 2.526623 3.869876 3.720392 0.000000 6.992355 3.441719 4.075844 4.013932 2.177848 2.849671 1.105092 5.483464 4.136456 6.648085 5.892244 7.895525 7.263741 8.162936 5.158520 2.526532 3.379634 2.523270 1.784873 0.000000 6.718928 2.754935 4.225364 3.996726 2.191152 2.796657 1.105031 4.648258 3.638187 5.945107 4.690876 7.004466 5.967754 7.014295 4.933569 3.109327 2.721136 2.924741 1.795836 1.793028 0.000000 5.009835 2.295201 4.708533 3.915444 3.674950 4.118045 4.236192 2.161356 2.683492 3.415935 1.092476 3.906741 2.177736 3.435629 4.130397 4.413496 3.607410 5.107495 4.362289 5.300281 3.958221 0.000000 2.820124 5.824101 8.303171 5.138717 7.177152 8.160382 7.777683 3.452449 4.738045 2.167661 3.907962 1.093668 3.441598 2.182468 7.474990 7.206855 8.130168 9.166552 7.271162 8.787498 7.986548 5.000226 0.000000 5.728224 4.722746 6.934968 5.840928 6.165637 6.542935 6.680133 3.460184 4.692539 3.914219 2.171651 3.439179 1.094590 2.181992 6.027394 6.814674 5.932061 7.553232 6.661323 7.763735 6.318181 2.511645 4.351194 0.000000 4.911586 6.061357 8.466961 6.298005 7.560742 8.236471 8.127277 3.950645 5.448349 3.432008 3.436187 2.170511 2.185317 1.095091 7.477992 7.923826 7.871902 9.288018 7.835799 9.220603 8.010143 4.349019 2.509079 2.524194 0.000000 7.102841 4.162180 2.057798 5.592529 4.195384 3.359036 5.665086 5.499291 4.983005 6.437295 5.532881 7.262740 6.473583 7.282525 1.101784 4.208565 3.614718 4.061110 6.354538 6.049748 5.974557 5.116278 8.092143 6.806569 8.134867 0.000000 6.886615 3.239427 2.135084 5.231908 3.570366 2.686315 4.860786 4.673895 4.324665 5.834907 4.335533 6.561261 5.268368 6.320081 1.110502 4.043298 2.397382 3.591813 5.593939 5.439405 4.871754 3.686492 7.527628 5.436149 7.162233 1.807434 0.000000 5.398734 2.600660 2.143663 3.932749 3.060996 2.860613 4.562743 3.713870 3.228650 4.674042 3.914452 5.589433 4.971075 5.719451 1.106101 3.101490 3.132115 3.854566 5.039374 5.187125 4.926885 3.648500 6.448870 5.483786 6.658804 1.805962 1.800455 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H13ClO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.68452"
                                 y3="-1.904441"
                                 z3="0.884214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.25191"
                                 y3="0.09129"
                                 z3="-0.450559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.75777"
                                 y3="0.588352"
                                 z3="1.334766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.13088"
                                 y3="-1.928272"
                                 z3="-0.134393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.559278"
                                 y3="-0.654549"
                                 z3="-0.505262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.643613"
                                 y3="0.35537"
                                 z3="-0.101269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.759497"
                                 y3="-1.210273"
                                 z3="-1.923072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.127877"
                                 y3="0.183962"
                                 z3="-0.275108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.093772"
                                 y3="-0.684144"
                                 z3="-0.269977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.40274"
                                 y3="-0.254017"
                                 z3="0.177719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.031217"
                                 y3="1.514105"
                                 z3="-0.77903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.530929"
                                 y3="0.591873"
                                 z3="0.127467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.150959"
                                 y3="2.363664"
                                 z3="-0.839512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.407506"
                                 y3="1.90023"
                                 z3="-0.385383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.738503"
                                 y3="1.480405"
                                 z3="1.897416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.505071"
                                 y3="-1.475533"
                                 z3="0.232844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.481742"
                                 y3="1.309587"
                                 z3="-0.650598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.62545"
                                 y3="-0.059318"
                                 z3="-0.391874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.927921"
                                 y3="-1.881292"
                                 z3="-2.193281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.696863"
                                 y3="-1.793511"
                                 z3="-1.972125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.816483"
                                 y3="-0.393877"
                                 z3="-2.665597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.052531"
                                 y3="1.855581"
                                 z3="-1.124099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.494218"
                                 y3="0.222256"
                                 z3="0.490189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.046955"
                                 y3="3.3780"
                                 z3="-1.237548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.288695"
                                 y3="2.54916"
                                 z3="-0.425648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.079522"
                                 y3="1.713021"
                                 z3="2.918947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.659074"
                                 y3="2.418867"
                                 z3="1.309033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.742026"
                                 y3="1.001835"
                                 z3="1.935678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H13ClO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">215.56889999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H13ClO3/c1-8(7-14-2)15-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,6,5,8,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:28ClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s2s4s8;s1s8;s8;s10;s11;s12s13;s3;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7938067 0.2981583 0.2625034</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= 7260 NPrTT= 36399 LenC2= 6564 LenP2D= 21403.</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= 184 RedAO= T EigKep= 7.87D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 177 177 177 178 178 MxSgAt= 28 MxSgA2= 28.</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">-1111.48058461961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.42214426528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058440354334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.62477004868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202625783400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.67828576372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053515715043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.76303896139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084753197672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.76885622992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005817268533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.76966950394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000813274019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.76983627305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166769103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.76984757523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011302183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007797039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230395162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007811489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007817492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007829387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007833579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007833767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007833778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007833779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1111.77007833779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1111.77007834</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.107327732312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.778832368603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.477838044764e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523628 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=148022787.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 2.97D+02 8.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 1.36D+02 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 1.07D+00 2.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 5.77D-04 1.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 4.94D-08 1.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 3.79D-12 2.77D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 1.01D-15 3.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 400 with 87 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 137.62 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">169.843 11.208 148.398 13.332 -14.370 94.629</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">277.783 14.221 310.171 29.378 -53.176 148.414</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1411.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T20:22:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-100.70628 -18.80739 -18.76412 -18.76169 -10.03714 -9.98528 -9.96564 -9.95018 -9.94984 -9.93538 -9.93319 -9.93215 -9.93092 -9.92876 -9.89839 -9.18525 -7.01136 -6.99757 -6.99625 -1.00963 -0.93679 -0.92597 -0.82269 -0.77085 -0.73494 -0.70805 -0.68255 -0.64635 -0.61282 -0.58811 -0.56939 -0.54380 -0.51111 -0.49125 -0.45261 -0.44030 -0.43168 -0.42493 -0.41327 -0.41275 -0.39878 -0.39364 -0.38981 -0.37310 -0.37154 -0.35742 -0.34952 -0.34496 -0.33401 -0.33214 -0.32650 -0.29998 -0.29791 -0.27518 -0.26628 -0.25689 -0.25219 -0.23315 -0.22559 -0.20387</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.09672 -0.06054 -0.02054 -0.01157 0.04365 0.05630 0.08546 0.08645 0.09754 0.10546 0.11354 0.11747 0.12517 0.12704 0.13715 0.14659 0.15291 0.16230 0.16855 0.17244 0.17320 0.18598 0.19031 0.19878 0.20228 0.22177 0.23678 0.24190 0.24426 0.25282 0.25431 0.26668 0.27322 0.27635 0.28973 0.31569 0.32034 0.32129 0.33463 0.33997 0.34525 0.34821 0.34927 0.36713 0.37227 0.37443 0.38535 0.39019 0.39569 0.39960 0.41371 0.41744 0.43096 0.43866 0.46454 0.47712 0.48834 0.50623 0.51289 0.53555 0.57927 0.58717 0.59620 0.60628 0.66181 0.67040 0.69636 0.71546 0.72485 0.73286 0.75018 0.77764 0.82171 0.83357 0.84831 0.86366 0.89737 0.90737 0.91200 0.94129 0.94394 0.94782 0.97440 0.99448 1.00473 1.03009 1.03824 1.05450 1.06676 1.08780 1.09286 1.10729 1.12578 1.13640 1.16789 1.18103 1.22074 1.24155 1.25976 1.30789 1.34977 1.46130 1.68264 1.70050 1.76817 5.87700 5.90822 5.93271 8.84446 22.25099 22.44969 22.48229 22.53139 22.54458 22.56514 22.60230 22.62351 22.64291 22.66443 22.75291 41.51216 41.52358 41.56158 217.75106</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.001865 -0.321538 -0.261978 -0.221891 0.038403 -0.317640 -0.704119 0.317337 0.212919 -0.282411 -0.324312 -0.216965 -0.230247 -0.211314 -0.495589 0.255162 0.185912 0.217593 0.260488 0.222279 0.216322 0.275739 0.261665 0.237896 0.240079 0.228213 0.193979 0.225883</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.001865 -0.321538 -0.261978 -0.221891 0.293565 0.085866 -0.005029 0.317337 0.212919 -0.282411 -0.048573 0.044700 0.007649 0.028764 0.152486</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">3.02257362e-01 1.55536534e+00 -7.72493528e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.69843424e+02 1.12083753e+01 1.48397950e+02 1.33318718e+01 -1.43699794e+01 9.46292107e+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">-5.6376 -3.9468 0.0015 0.0019 0.0022 6.9712 11.8630 31.2240 57.3127</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">10.6772 31.1779 57.2921 66.7494 92.5315 108.2921 134.9885 171.3069 203.1130 211.6011 217.6353 232.4661 294.4438 324.8003 344.5666 375.6411 393.9151 428.2135 439.7869 482.7571 510.0539 519.4991 639.5400 673.0135 691.6711 746.0382 777.7052 786.2237 818.0504 844.4052 881.2003 910.2968 934.5465 968.4242 998.7223 1007.0297 1035.9640 1047.8563 1063.3597 1086.9344 1105.2278 1117.3194 1132.6032 1137.1487 1166.3885 1175.3535 1218.5857 1260.4052 1267.0881 1296.6923 1337.2119 1369.6869 1374.7414 1389.6036 1417.9984 1430.1539 1440.8641 1457.1456 1458.2748 1465.7472 1475.6693 1480.0507 1569.0475 1600.1637 1628.2534 2943.1557 2946.5807 2991.8384 3038.1870 3043.3626 3060.8275 3088.7859 3102.6347 3105.6845 3141.9310 3159.1446 3175.1510 3187.4451</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.6789 4.8200 3.8146 4.1522 4.9055 3.4348 2.9770 2.4310 2.6770 1.1084 3.0817 3.1944 4.6664 3.6482 10.8605 3.5302 3.7184 4.2086 2.8159 3.9111 4.2021 4.0208 6.5715 4.9583 6.9854 2.4702 2.1180 3.0094 4.8908 4.0209 1.3895 1.9080 1.7266 1.3737 1.3460 8.1512 3.4168 2.8073 3.2157 3.0990 2.0326 1.3596 1.6380 1.7866 1.5813 1.0584 3.1255 1.3567 1.3488 1.3516 1.2711 1.3256 8.6928 1.2112 2.1196 1.0894 1.1150 1.3899 1.5841 1.0617 1.0525 1.0455 6.4359 6.8275 11.6007 1.0553 1.0466 1.0363 1.0980 1.0855 1.0962 1.0990 1.1007 1.1001 1.0866 1.0920 1.0966 1.0967</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0004 0.0028 0.0074 0.0109 0.0247 0.0237 0.0320 0.0420 0.0651 0.0292 0.0860 0.1017 0.2384 0.2268 0.7597 0.2935 0.3399 0.4547 0.3209 0.5370 0.6441 0.6393 1.5836 1.3232 1.9690 0.8100 0.7548 1.0960 1.9284 1.6892 0.6357 0.9315 0.8885 0.7591 0.7910 4.8703 2.1605 1.8161 2.1423 2.1571 1.4629 1.0000 1.2380 1.3612 1.2675 0.8615 2.7345 1.2699 1.2759 1.3389 1.3391 1.4653 9.6795 1.3780 2.5110 1.3128 1.3639 1.7388 1.9847 1.3439 1.3503 1.3494 9.3354 10.3001 18.1209 5.3857 5.3537 5.4652 5.9712 5.9235 6.0510 6.1776 6.2429 6.2514 6.3198 6.4211 6.5139 6.5647</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0365 1.2595 0.9989 4.4602 0.4796 2.0724 3.3026 0.4705 0.9082 0.5397 2.0285 2.1003 5.5894 2.1730 4.6317 2.8249 6.5130 4.7596 4.6788 5.6432 16.4214 9.1150 7.8900 18.1941 9.0712 45.1044 32.1901 10.4066 26.7488 23.8218 0.6104 0.7974 7.8910 2.8427 1.0473 236.9941 28.0095 86.7122 143.0680 37.3604 5.5045 0.0706 31.0418 28.2234 5.9473 4.4408 260.0726 1.4508 22.5272 1.1188 6.1178 1.3957 6.3177 30.2113 20.8090 2.4398 8.1066 4.1652 39.1897 18.6118 13.3504 11.4654 12.7312 24.6666 182.5700 48.8309 59.0562 20.3268 57.3351 6.5017 21.5491 35.7588 42.3673 16.7266 2.6495 10.9585 8.0314 7.0311</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.09 0.08 0.19 0.01 0.03 0.00 0.02 -0.13 0.08 0.00 0.01 -0.14 0.00 0.04 -0.05 0.01 0.01 0.06 -0.02 0.16 -0.09 0.01 0.00 -0.06 0.01 0.01 -0.07 -0.02 0.02 0.03 0.05 -0.03 -0.16 0.00 0.00 0.02 0.06 -0.05 -0.18 0.04 -0.04 -0.09 0.04 -0.22 0.17 0.01 -0.02 -0.12 0.03 0.07 0.15 0.01 0.05 0.02 -0.02 0.19 -0.16 -0.02 0.16 -0.12 -0.04 0.23 -0.02 0.07 -0.04 -0.23 -0.02 0.02 0.09 0.10 -0.08 -0.26 0.05 -0.05 -0.11 0.05 -0.32 0.20 0.06 -0.16 0.27 0.03 -0.24 0.12 0.05 -0.01 -0.04 0.01 0.05 0.05 -0.21 -0.01 -0.10 -0.03 0.06 0.22 0.01 0.06 0.00 -0.01 0.08 -0.10 0.10 0.02 0.00 0.02 0.02 0.04 0.00 0.05 0.12 0.04 -0.01 -0.03 0.03 0.01 0.03 0.06 -0.04 -0.12 0.04 -0.02 -0.05 0.06 -0.05 -0.13 -0.18 -0.19 0.13 -0.04 0.08 0.02 0.11 0.11 -0.01 0.01 0.14 -0.26 0.12 0.03 0.06 0.11 0.01 -0.04 0.13 0.01 -0.02 0.01 0.03 0.08 0.07 -0.07 -0.18 0.05 -0.02 -0.06 0.08 -0.07 -0.19 -0.29 -0.25 0.10 0.02 -0.14 0.23 -0.24 -0.32 0.22 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                        inline="InChI=1S/C11H13ClO3/c1-8(7-14-2)15-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,15,13,14,11,12,6,5,8,10,9,1,4,3,2/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:28ClOOO1CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s5;;s2s4s8;s1s8;s8;s10;s11;s12s13;s3;s5;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
