<?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">000226104</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-4.05567"
                        y3="-0.3121"
                        z3="3.0801"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.76481"
                        y3="-1.9223"
                        z3="1.75852"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.13112"
                        y3="0.9463"
                        z3="-1.63587"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.06288"
                        y3="-0.54882"
                        z3="0.90315"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.81009"
                        y3="-0.22839"
                        z3="0.36949"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.30828"
                        y3="0.63917"
                        z3="-0.63301"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.43755"
                        y3="-0.60034"
                        z3="0.2169"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.69182"
                        y3="-1.05925"
                        z3="0.92324"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.83242"
                        y3="0.42033"
                        z3="-0.80902"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.22833"
                        y3="-1.05571"
                        z3="0.56662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.08022"
                        y3="-0.66157"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.61315"
                        y3="0.03243"
                        z3="-0.9139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.15004"
                        y3="-0.22378"
                        z3="0.71264"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.14384"
                        y3="1.51859"
                        z3="-1.29786"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.32459"
                        y3="-0.19187"
                        z3="0.46507"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.28744"
                        y3="-0.45418"
                        z3="-1.40362"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.54119"
                        y3="-0.11379"
                        z3="-1.84666"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.00371"
                        y3="0.67219"
                        z3="0.03577"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.51049"
                        y3="1.52641"
                        z3="-0.94896"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.94083"
                        y3="0.39111"
                        z3="-1.30357"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.38933"
                        y3="-0.04627"
                        z3="1.42081"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.92914"
                        y3="0.51971"
                        z3="-0.36045"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.65585"
                        y3="0.29907"
                        z3="1.02215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.15361"
                        y3="-1.79439"
                        z3="1.39102"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.53495"
                        y3="-0.89213"
                        z3="1.48398"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.75721"
                        y3="2.18642"
                        z3="-2.06866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.44262"
                        y3="-0.54392"
                        z3="-2.09098"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.73395"
                        y3="0.05602"
                        z3="-2.90713"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.06392"
                        y3="0.69223"
                        z3="0.29178"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.18589"
                        y3="2.21322"
                        z3="-1.46084"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.14708"
                        y3="0.56049"
                        z3="-2.36014"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.94484"
                        y3="0.79405"
                        z3="-0.6480"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.4634"
                        y3="0.40968"
                        z3="1.7475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <formula concise="C19H10ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.6617999999998</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/C19H10ClNO2/c20-16-7-3-4-11-8-9-12(21-17(11)16)10-15-18(22)13-5-1-2-6-14(13)19(15)23/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,20,13,14,23,17,16,10,12,11,5,6,7,21,15,8,9,1,4,2,3/E:(1,2)(5,6)(13,14)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:33ClO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s2s5s7;s3s6s7;s7;s4s10;;s5;s6;s4s12;s11;s12s16;s13;s14s18;s12;s1s15;s20;s21s22;s10;s13;s14;s16;s17;s18;s19;s20;s22;s23;/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-13669.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=000226104.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">000226104</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 5 5 5 6 6 7 7 7 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">21 8 9 11 15 6 8 13 9 14 8 9 10 11 24 16 15 17 20 18 25 19 26 21 17 27 28 19 29 30 22 31 23 23 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7133 1.2033 1.2051 1.3394 1.3825 1.4176 1.4992 1.3832 1.5023 1.3833 1.5109 1.5001 1.3386 1.4794 1.1094 1.4339 1.4266 1.4285 1.4294 1.4106 1.0908 1.4105 1.0907 1.4382 1.3726 1.0928 1.0911 1.3938 1.0909 1.0908 1.3721 1.0898 1.372 1.4265 1.0907 1.0911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 6 6 8 5 5 9 8 8 9 2 2 5 3 3 6 7 7 11 4 4 10 15 15 17 5 5 18 6 6 19 4 4 12 11 11 17 12 12 16 13 13 19 14 14 18 12 12 22 1 1 15 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 8 13 13 9 14 14 9 10 10 5 7 7 6 7 7 11 24 24 10 16 16 17 20 20 18 25 25 19 26 26 12 21 21 17 27 27 16 28 28 19 29 29 18 30 30 22 31 31 15 23 23 23 32 32 22 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">118.5308 109.6544 121.0869 129.2582 109.9661 121.0072 129.026 107.9309 121.6318 130.3862 127.4934 126.3521 106.1543 126.0518 127.8108 106.1162 127.4673 118.7815 113.7288 114.3986 122.8097 122.7699 117.6003 119.3954 123.0041 117.9919 121.0128 120.9953 118.0267 120.9842 120.9891 122.1069 119.4219 118.4704 118.9355 119.479 121.5653 120.0045 119.086 120.9079 120.9413 119.1597 119.899 120.9459 119.1652 119.8889 120.3417 118.626 121.0322 118.9291 120.0175 121.0534 120.9097 120.8712 118.2191 119.8294 121.0375 119.1331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">15 15 11 11 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 9 9 10 10 8 8 10 10 8 8 9 9 7 7 24 24 4 4 10 10 17 17 20 20 15 15 20 20 15 15 17 17 5 5 25 25 6 6 26 26 4 4 12 12 11 11 27 27 13 13 29 29 12 12 31 31 1 1 15 15 20 20 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">11 11 15 15 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">10 16 12 21 9 14 9 14 2 7 2 7 18 25 18 25 3 7 3 7 19 26 19 26 2 5 2 5 3 6 3 6 11 24 11 24 4 16 4 16 17 27 17 27 4 21 4 21 16 28 16 28 22 31 22 31 19 29 19 29 18 30 18 30 1 23 1 23 12 28 12 28 14 30 14 30 23 32 23 32 22 33 22 33 21 33 21 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-179.6295 -1.2886 1.2434 -179.1001 -0.6081 179.6744 179.6349 -0.0826 177.7659 -2.06 -2.5028 177.6713 0.0761 -179.9773 -179.6284 0.3182 -175.3879 3.0439 4.3004 -177.2678 0.0145 -179.9572 -179.6436 0.3846 -175.9153 3.9132 6.4302 -173.7414 174.1443 -4.2508 -8.4776 173.1272 177.666 -0.4981 0.5961 -177.5679 -140.6542 41.0042 37.5881 -140.7535 0.5909 178.9794 178.7939 -2.8176 -0.5016 179.8387 179.6013 -0.0584 -0.2174 -179.7568 179.6757 0.1363 0.0477 179.9392 -179.8435 0.048 -0.0049 179.9607 -179.9515 0.014 0.0566 -179.9418 -179.9717 0.03 0.3614 -179.6168 -179.9695 0.0523 0.1875 179.7184 -178.166 1.3649 -0.0625 179.9359 179.9723 -0.0294 -0.0284 179.9331 -179.9173 0.0442 179.9888 0.0356 -0.0332 -179.9864 0.0211 179.9752 -179.9414 0.0127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 68408 LenC2= 10800 LenP2D= 34492.</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= 258 RedAO= T EigKep= 3.37D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 13 out of a maximum of 192</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="93">0.00606 0.00983 0.01156 0.01265 0.01579 0.01602 0.01673 0.01709 0.01723 0.01730 0.01822 0.01916 0.01940 0.02005 0.02017 0.02049 0.02060 0.02070 0.02095 0.02099 0.02113 0.02128 0.02164 0.02169 0.02189 0.02270 0.02393 0.03364 0.03772 0.04869 0.15651 0.15832 0.15904 0.15994 0.16000 0.16000 0.16000 0.16002 0.16003 0.16011 0.22001 0.22062 0.22315 0.22440 0.22752 0.23311 0.23872 0.24372 0.24527 0.24782 0.24924 0.24995 0.25005 0.25014 0.25050 0.25106 0.27955 0.30130 0.30639 0.31707 0.32649 0.32754 0.33586 0.34528 0.34683 0.34689 0.34714 0.34720 0.34727 0.34734 0.34771 0.34868 0.36497 0.38262 0.38771 0.39507 0.40365 0.40541 0.41343 0.41568 0.43624 0.45577 0.45980 0.47128 0.48023 0.48684 0.49449 0.50128 0.53255 0.54833 0.76514 0.80105 1.02298</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.37925582D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165573 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000274 0.00000266 0.00000266</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">3.41754 2.38466 2.39748 2.58545 2.59353 2.68238 2.82545 2.65936 2.83233 2.65993 2.86167 2.83622 2.60526 2.76700 2.08173 2.72548 2.75320 2.70891 2.69978 2.67446 2.06825 2.67416 2.06814 2.72335 2.62996 2.06738 2.07112 2.68842 2.07002 2.07003 2.63940 2.07071 2.63345 2.70314 2.06897 2.06696 2.07506 1.90553 2.11627 2.26139 1.92376 2.11443 2.24500 1.87305 2.07198 2.33816 2.21047 2.20804 1.86467 2.16732 2.25810 1.85776 2.33132 1.99730 1.95456 1.96467 2.13310 2.18542 2.03885 2.09779 2.14655 2.05682 2.10233 2.12403 2.05743 2.10112 2.12463 2.13954 2.09511 2.04854 2.07565 2.07627 2.13126 2.10417 2.07889 2.10012 2.11050 2.09090 2.08179 2.11093 2.09088 2.08137 2.09667 2.08143 2.10509 2.08207 2.07718 2.12393 2.10743 2.10182 2.07393 2.09200 2.09324 2.09794 -3.14148 0.00068 0.00027 -3.14103 -0.00016 3.14118 -3.14132 0.00002 -3.14122 0.00023 -0.00010 3.14134 -0.00014 3.14126 -3.14119 0.00021 -3.14149 0.00003 0.00038 -3.14128 0.00004 -3.14146 3.14133 -0.00018 3.14124 -0.00020 0.00047 -3.14098 -3.14156 0.00011 -0.00096 3.14070 -3.13978 0.00023 0.00290 -3.14027 3.13958 -0.00260 -0.00045 3.14056 -0.00120 3.14103 3.14103 0.00008 -0.00068 3.14063 3.14106 -0.00082 0.00014 -3.14151 3.14158 -0.00007 0.00044 -3.14125 -3.14100 0.00049 0.00019 3.14150 -3.14120 0.00010 0.00002 -3.14155 3.14152 -0.00005 0.00074 -3.14118 -3.14057 0.00069 0.00075 -3.14079 -3.14151 0.00014 -0.00014 3.14143 -3.14145 0.00012 0.00011 -3.14153 -3.14138 0.00017 3.14110 -0.00017 -0.00016 -3.14142 -0.00025 3.14101 3.14139 -0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">-0.00005 0.00010 0.00000 -0.00007 0.00006 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00006 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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="182">-0.00007 0.00012 0.00006 -0.00019 0.00017 -0.00014 -0.00009 -0.00002 -0.00011 -0.00001 -0.00018 0.00007 0.00004 0.00013 -0.00001 -0.00008 -0.00016 0.00001 0.00000 -0.00008 -0.00003 -0.00008 -0.00003 -0.00004 0.00001 -0.00009 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00011 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00009 0.00014 -0.00004 0.00005 -0.00007 0.00007 -0.00003 -0.00001 0.00003 -0.00004 0.00018 -0.00014 -0.00009 0.00009 0.00000 0.00004 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00011 0.00001 0.00010 -0.00011 0.00024 -0.00013 0.00005 -0.00002 -0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00004 0.00008 0.00004 -0.00012 0.00001 0.00006 -0.00007 0.00007 -0.00004 -0.00003 -0.00057 -0.00010 -0.00005 -0.00001 0.00001 -0.00004 0.00005 0.00000 -0.00013 -0.00038 -0.00018 -0.00043 0.00001 0.00003 0.00006 0.00009 -0.00001 0.00038 0.00004 0.00043 -0.00002 -0.00002 -0.00007 -0.00008 0.00036 0.00061 -0.00022 0.00003 -0.00019 -0.00060 0.00052 0.00010 -0.00117 -0.00054 -0.00194 -0.00130 0.00065 0.00017 0.00002 -0.00046 0.00019 0.00030 0.00071 0.00082 0.00011 0.00007 0.00010 0.00007 -0.00002 -0.00005 -0.00001 -0.00005 0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00001 -0.00019 -0.00015 -0.00015 -0.00011 -0.00012 -0.00008 -0.00024 -0.00020 -0.00001 0.00001 0.00000 0.00001 -0.00010 -0.00009 -0.00005 -0.00004 0.00010 0.00003 0.00005 -0.00001 0.00006 0.00012 0.00004 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">-0.00016 0.00005 -0.00004 -0.00005 0.00005 0.00013 -0.00009 0.00001 -0.00002 0.00001 -0.00006 0.00000 -0.00016 -0.00005 0.00001 0.00010 -0.00006 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00012 -0.00005 0.00006 0.00002 0.00003 0.00002 0.00001 0.00000 0.00002 0.00002 0.00007 0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00007 -0.00008 -0.00015 0.00011 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00009 -0.00001 -0.00008 0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00006 0.00002 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00004 -0.00005 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00004 0.00031 -0.00107 0.00029 0.00029 0.00020 0.00022 0.00011 0.00013 -0.00042 -0.00014 -0.00032 -0.00004 -0.00004 -0.00004 -0.00015 -0.00015 0.00001 -0.00018 -0.00001 -0.00020 -0.00014 -0.00012 -0.00013 -0.00010 0.00031 0.00003 0.00001 -0.00027 -0.00011 0.00009 0.00026 0.00046 -0.00106 0.00028 -0.00147 -0.00012 0.00009 0.00151 -0.00123 0.00019 0.00102 0.00063 -0.00053 -0.00093 0.00051 0.00050 0.00024 0.00023 -0.00054 -0.00032 -0.00026 -0.00004 -0.00018 0.00002 -0.00046 -0.00027 -0.00003 -0.00001 -0.00003 0.00000 0.00008 0.00009 0.00005 0.00007 -0.00003 -0.00019 -0.00003 -0.00019 -0.00017 -0.00040 0.00023 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00007 0.00007 -0.00014 -0.00014 -0.00008 0.00002 0.00008 0.00017 -0.00001 -0.00011 -0.00001 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">-0.00023 0.00017 0.00003 -0.00023 0.00022 -0.00001 -0.00018 0.00000 -0.00013 0.00000 -0.00024 0.00007 -0.00011 0.00009 0.00000 0.00002 -0.00021 0.00003 0.00003 -0.00006 -0.00002 -0.00006 -0.00002 -0.00016 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00007 0.00020 -0.00012 -0.00012 0.00001 0.00011 -0.00001 -0.00001 0.00002 -0.00003 0.00020 -0.00018 0.00000 0.00008 -0.00008 0.00007 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00009 -0.00003 0.00012 -0.00009 0.00019 -0.00010 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00002 0.00005 0.00006 0.00002 -0.00008 0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00026 -0.00117 0.00024 0.00028 0.00021 0.00018 0.00016 0.00013 -0.00055 -0.00053 -0.00050 -0.00047 -0.00003 0.00000 -0.00009 -0.00007 0.00000 0.00020 0.00003 0.00023 -0.00016 -0.00014 -0.00020 -0.00018 0.00066 0.00064 -0.00022 -0.00025 -0.00030 -0.00051 0.00077 0.00056 -0.00224 -0.00026 -0.00341 -0.00143 0.00074 0.00168 -0.00121 -0.00027 0.00121 0.00092 0.00018 -0.00010 0.00061 0.00057 0.00034 0.00030 -0.00056 -0.00037 -0.00027 -0.00009 -0.00014 0.00001 -0.00043 -0.00028 -0.00004 -0.00002 -0.00006 -0.00004 0.00010 0.00010 0.00008 0.00007 -0.00022 -0.00034 -0.00018 -0.00030 -0.00030 -0.00048 0.00000 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00018 -0.00017 0.00002 0.00005 0.00013 0.00016 0.00004 0.00001 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">3.41732 2.38483 2.39750 2.58522 2.59375 2.68238 2.82527 2.65936 2.83220 2.65994 2.86143 2.83629 2.60514 2.76708 2.08173 2.72550 2.75299 2.70894 2.69981 2.67440 2.06824 2.67410 2.06812 2.72318 2.62992 2.06734 2.07111 2.68841 2.07002 2.07002 2.63937 2.07068 2.63344 2.70310 2.06896 2.06696 2.07508 1.90550 2.11627 2.26141 1.92373 2.11443 2.24503 1.87298 2.07217 2.33804 2.21035 2.20805 1.86479 2.16731 2.25810 1.85778 2.33130 1.99750 1.95439 1.96467 2.13318 2.18534 2.03891 2.09778 2.14649 2.05680 2.10232 2.12406 2.05742 2.10109 2.12468 2.13945 2.09508 2.04866 2.07556 2.07646 2.13116 2.10419 2.07887 2.10013 2.11052 2.09089 2.08178 2.11094 2.09089 2.08135 2.09661 2.08144 2.10514 2.08213 2.07720 2.12385 2.10744 2.10186 2.07388 2.09203 2.09322 2.09794 3.14145 -0.00048 0.00051 -3.14075 0.00005 3.14135 -3.14116 0.00015 3.14142 -0.00030 -0.00060 3.14087 -0.00016 3.14126 -3.14128 0.00014 -3.14150 0.00023 0.00041 -3.14106 -0.00012 3.14158 3.14113 -0.00035 -3.14128 0.00043 0.00025 -3.14122 3.14133 -0.00040 -0.00019 3.14126 3.14117 -0.00003 -0.00050 3.14148 3.14032 -0.00092 -0.00166 3.14029 0.00001 -3.14123 3.14121 -0.00002 -0.00006 3.14120 3.14140 -0.00052 -0.00042 3.14130 3.14131 -0.00016 0.00030 -3.14125 -3.14143 0.00021 0.00016 3.14148 -3.14126 0.00006 0.00012 -3.14146 -3.14159 0.00003 0.00052 -3.14152 -3.14075 0.00039 0.00045 -3.14127 -3.14151 -0.00005 -0.00014 3.14143 -3.14146 0.00011 0.00007 -3.14155 -3.14157 -0.00001 3.14111 -0.00012 -0.00003 -3.14126 -0.00021 3.14102 3.14141 -0.00054</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">0.000098 0.000017 0.007547 0.001656</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">-3.223385e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 5 5 5 6 6 7 7 7 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">21 8 9 11 15 6 8 13 9 14 8 9 10 11 24 16 15 17 20 18 25 19 26 21 17 27 28 19 29 30 22 31 23 23 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8085 1.2619 1.2687 1.3682 1.3724 1.4195 1.4952 1.4073 1.4988 1.4076 1.5143 1.5009 1.3786 1.4642 1.1016 1.4423 1.4569 1.4335 1.4287 1.4153 1.0945 1.4151 1.0944 1.4411 1.3917 1.094 1.096 1.4226 1.0954 1.0954 1.3967 1.0958 1.3936 1.4304 1.0949 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 6 6 8 5 5 9 8 8 9 2 2 5 3 3 6 7 7 11 4 4 10 15 15 17 5 5 18 6 6 19 4 4 12 11 11 17 12 12 16 13 13 19 14 14 18 12 12 22 1 1 15 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 8 13 13 9 14 14 9 10 10 5 7 7 6 7 7 11 24 24 10 16 16 17 20 20 18 25 25 19 26 26 12 21 21 17 27 27 16 28 28 19 29 29 18 30 30 22 31 31 15 23 23 23 32 32 22 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">118.892 109.1786 121.2532 129.5682 110.2236 121.1476 128.6288 107.3177 118.7154 133.9668 126.6508 126.5112 106.838 124.1781 129.3798 106.4421 133.575 114.4367 111.9882 112.5674 122.2174 125.2152 116.8173 120.1947 122.988 117.8473 120.4547 121.698 117.8821 120.3855 121.7325 122.5867 120.0407 117.3726 118.9262 118.9616 122.1121 120.5603 119.1117 120.328 120.9225 119.7995 119.278 120.9473 119.7987 119.2539 120.1302 119.2571 120.6127 119.2937 119.0138 121.6925 120.747 120.4255 118.8275 119.863 119.9337 120.2032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">15 15 11 11 8 8 13 13 6 6 13 13 6 6 8 8 5 5 14 14 5 5 9 9 9 9 10 10 8 8 10 10 8 8 9 9 7 7 24 24 4 4 10 10 17 17 20 20 15 15 20 20 15 15 17 17 5 5 25 25 6 6 26 26 4 4 12 12 11 11 27 27 13 13 29 29 12 12 31 31 1 1 15 15 20 20 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">11 11 15 15 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">10 16 12 21 9 14 9 14 2 7 2 7 18 25 18 25 3 7 3 7 19 26 19 26 2 5 2 5 3 6 3 6 11 24 11 24 4 16 4 16 17 27 17 27 4 21 4 21 16 28 16 28 22 31 22 31 19 29 19 29 18 30 18 30 1 23 1 23 12 28 12 28 14 30 14 30 23 32 23 32 22 33 22 33 21 33 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">180.0066 0.039 0.0156 -179.9676 -0.0093 179.9762 -179.9844 0.0011 180.0216 0.013 -0.006 179.9854 -0.0077 179.9812 -179.9772 0.0118 -179.9944 0.0017 0.0216 -179.9823 0.0023 180.0073 179.9848 -0.0101 -180.0203 -0.0117 0.0267 -179.9647 180.0022 0.0063 -0.0552 179.949 180.104 0.0131 0.1664 180.0755 179.8849 -0.1487 -0.0259 179.9406 -0.0689 -180.0321 179.9678 0.0046 -0.0389 179.9447 179.9693 -0.0471 0.0077 180.0047 179.9993 -0.0038 0.0253 -179.9806 -179.9659 0.0282 0.0111 179.9947 -179.9777 0.0058 0.0011 -179.9977 -180.004 -0.0028 0.0427 -179.9766 -179.9414 0.0393 0.0429 -179.954 -179.9951 0.008 -0.008 179.9908 -179.9916 0.0071 0.0062 -179.9965 -179.9879 0.0095 179.9715 -0.0096 -0.0093 -179.9904 -0.0145 179.9665 179.9881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.05567"
                                 y3="-0.312103"
                                 z3="3.080103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.764812"
                                 y3="-1.922303"
                                 z3="1.758522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.131125"
                                 y3="0.9463"
                                 z3="-1.635868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.062878"
                                 y3="-0.548816"
                                 z3="0.90315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.810094"
                                 y3="-0.228388"
                                 z3="0.369493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.30828"
                                 y3="0.639167"
                                 z3="-0.633009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.437546"
                                 y3="-0.600341"
                                 z3="0.216904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.69182"
                                 y3="-1.059251"
                                 z3="0.923244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.832424"
                                 y3="0.420331"
                                 z3="-0.809016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.228333"
                                 y3="-1.055711"
                                 z3="0.566622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.080219"
                                 y3="-0.661569"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.613152"
                                 y3="0.032426"
                                 z3="-0.913904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.15004"
                                 y3="-0.223781"
                                 z3="0.712642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.143839"
                                 y3="1.518588"
                                 z3="-1.297864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.324591"
                                 y3="-0.191865"
                                 z3="0.465074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.287439"
                                 y3="-0.45418"
                                 z3="-1.403618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.541193"
                                 y3="-0.113794"
                                 z3="-1.846661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.003707"
                                 y3="0.672186"
                                 z3="0.035771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.510488"
                                 y3="1.526412"
                                 z3="-0.94896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.94083"
                                 y3="0.39111"
                                 z3="-1.303566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.389333"
                                 y3="-0.04627"
                                 z3="1.420806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.929143"
                                 y3="0.519707"
                                 z3="-0.360448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.655848"
                                 y3="0.299074"
                                 z3="1.022153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.15361"
                                 y3="-1.794392"
                                 z3="1.391021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.534948"
                                 y3="-0.89213"
                                 z3="1.483982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.75721"
                                 y3="2.186418"
                                 z3="-2.068657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.442624"
                                 y3="-0.543917"
                                 z3="-2.090981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.733954"
                                 y3="0.05602"
                                 z3="-2.907125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.063923"
                                 y3="0.692227"
                                 z3="0.291784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.185889"
                                 y3="2.213224"
                                 z3="-1.460841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.147075"
                                 y3="0.560492"
                                 z3="-2.360144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.944836"
                                 y3="0.794053"
                                 z3="-0.648004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.463404"
                                 y3="0.409678"
                                 z3="1.747496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C19H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.6617999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H10ClNO2/c20-16-7-3-4-11-8-9-12(21-17(11)16)10-15-18(22)13-5-1-2-6-14(13)19(15)23/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,20,13,14,23,17,16,10,12,11,5,6,7,21,15,8,9,1,4,2,3/E:(1,2)(5,6)(13,14)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:33ClO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s2s5s7;s3s6s7;s7;s4s10;;s5;s6;s4s12;s11;s12s16;s13;s14s18;s12;s1s15;s20;s21s22;s10;s13;s14;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 7.131500 0.000000 7.122275 4.734945 0.000000 2.960807 5.091632 4.345531 0.000000 8.320136 2.427213 3.546581 5.905867 0.000000 8.301800 3.546252 2.416622 5.711429 1.417561 0.000000 6.201323 2.426068 2.432849 3.567430 2.406370 2.399662 0.000000 7.123124 1.203277 3.606530 4.782060 1.499170 2.384653 1.510867 0.000000 7.094460 3.598546 1.205051 4.363959 2.391840 1.502338 1.500071 2.434841 0.000000 5.022273 2.933485 3.110312 2.370620 3.681350 3.714539 1.338604 2.489169 2.577632 0.000000 4.296800 4.412043 3.186116 1.339410 4.923346 4.620772 2.527833 3.903693 3.210685 1.479433 0.000000 4.033189 7.186185 4.885137 2.458226 7.537885 6.953651 5.214276 6.657292 5.460382 4.258287 2.780754 0.000000 9.505670 3.109366 4.799611 7.222751 1.383195 2.438757 3.764328 2.604843 3.706332 4.993659 6.286147 8.916548 0.000000 9.473646 4.804471 3.085159 6.902315 2.437907 1.383319 3.756116 3.699586 2.605337 5.043264 5.807608 7.907402 2.844367 0.000000 2.717961 6.461289 5.055965 1.382478 7.135419 6.774318 4.786062 6.095858 5.347232 3.657842 2.339685 1.426588 8.478306 7.862000 0.000000 5.271342 5.345583 2.804414 2.435455 5.401828 4.786427 3.173799 4.649183 3.294217 2.557587 1.433905 2.426014 6.780323 5.779427 2.776834 0.000000 5.158098 6.664963 3.828074 2.824799 6.727802 6.021315 4.508369 5.995889 4.526646 3.792284 2.417570 1.428465 8.106614 6.903296 2.442115 1.372607 0.000000 10.555939 4.493293 5.158640 8.204449 2.394649 2.777352 4.743623 3.841104 4.263414 6.051642 7.208480 9.684790 1.410553 2.440100 9.378061 7.516738 8.785023 0.000000 10.541578 5.173280 4.470704 8.068008 2.776505 2.395151 4.740377 4.258602 3.843326 6.071697 7.008937 9.245217 2.440086 1.410505 9.111015 7.095158 8.265937 1.393794 0.000000 4.527093 8.608437 6.106333 3.746420 8.930934 8.280036 6.631628 8.082053 6.791348 5.684289 4.208530 1.429412 10.308678 9.154368 2.465801 3.751239 2.511601 11.029765 10.518779 0.000000 1.713261 7.403738 6.387794 2.435757 8.268557 7.996326 5.975692 7.170525 6.625714 4.803274 3.653427 2.461609 9.567269 9.091478 1.438158 4.214915 3.754533 10.509509 10.300271 2.813832 0.000000 4.004897 9.275683 7.187215 4.205523 9.795162 9.242215 7.473684 8.857877 7.775153 6.423076 5.003738 2.430549 11.155832 10.165701 2.823387 4.856138 3.753446 11.940400 11.498911 1.372141 2.421613 0.000000 2.677548 8.739809 7.317580 3.693577 9.503065 9.121996 7.195388 8.458037 7.709870 6.055290 4.785815 2.827017 10.822957 10.144139 2.446654 5.053192 4.254601 11.707151 11.405205 2.434890 1.371950 1.426518 0.000000 4.771605 2.640037 4.198689 2.588879 4.106795 4.468876 2.110166 2.683609 3.544514 1.109444 2.177286 4.778958 5.281224 5.841906 3.939969 3.418011 4.535301 6.491868 6.723049 6.163646 4.867766 6.739628 6.186151 0.000000 9.739815 2.968212 5.701486 7.627725 2.158185 3.432866 4.298759 2.902711 4.548525 5.387808 6.783495 9.502231 1.090784 3.935151 8.945389 7.421253 8.770578 2.182690 3.430620 10.916000 9.960463 11.697033 11.263488 5.457244 0.000000 9.684701 5.702082 2.936243 7.084248 3.432005 2.157918 4.286100 4.541024 2.900097 5.468918 5.982564 7.765009 3.935055 1.090688 7.888468 5.732671 6.708960 3.430490 2.182502 8.914280 9.139333 9.976038 10.085675 6.387656 5.025839 0.000000 6.312523 5.196755 2.214624 3.404419 4.923322 4.194598 2.977340 4.379025 2.783712 2.788363 2.189190 3.430733 6.264238 5.091032 3.868216 1.092810 2.156082 6.896170 6.405468 4.661347 5.306299 5.850464 6.130248 3.747469 6.973735 5.009375 0.000000 6.142422 7.477864 4.165036 3.915912 7.324048 6.482303 5.252788 6.734581 5.038511 4.698724 3.420691 2.178641 8.679767 7.213381 3.432495 2.147846 1.091136 9.240510 8.600424 2.748452 4.634839 4.112153 4.902628 5.498737 9.410396 6.883083 2.505236 0.000000 11.507769 5.241130 6.243275 9.231059 3.382451 3.868192 5.773427 4.752021 5.352968 7.060886 8.261050 10.765173 2.163132 3.425893 10.427506 8.598482 9.873240 1.090872 2.156031 12.114038 11.532439 13.010570 12.746787 7.425902 2.503855 4.328815 7.972068 10.326479 0.000000 11.484206 6.258646 5.214055 9.014404 3.867298 3.382838 5.768686 5.348034 4.753104 7.091475 7.949516 10.053667 3.425785 2.163111 9.997141 7.935298 9.040234 2.155884 1.090825 11.276024 11.191270 12.282217 12.249733 7.783476 4.328849 2.503725 7.206670 9.290256 2.481143 0.000000 5.616838 9.258814 6.331605 4.625140 9.397028 8.630308 7.165608 8.651733 7.151157 6.330330 4.858293 2.173335 10.774399 9.400397 3.445192 4.103814 2.740246 11.405824 10.793891 1.089763 3.903577 2.147575 3.430324 6.907531 11.445219 9.056207 4.839838 2.525239 12.496341 11.488096 0.000000 4.844548 10.365675 8.137580 5.295554 10.851231 10.254297 8.541471 9.938244 8.786688 7.506750 6.077209 3.427958 12.213655 11.131306 3.913713 5.842532 4.653282 12.967157 12.480466 2.146664 3.393628 1.090682 2.167007 7.825957 12.772376 10.885344 6.793461 4.835271 14.040616 13.232184 2.493575 0.000000 2.844994 9.518310 8.331386 4.582168 10.385123 10.060083 8.110972 9.308881 8.680820 6.951343 5.760209 3.917819 11.676655 11.091326 3.443633 6.120979 5.345627 12.586809 12.324450 3.409920 2.148578 2.177377 1.091101 6.983543 12.071644 11.053541 7.203682 5.974895 13.608362 13.173869 4.316037 2.473447 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6167907 0.1074649 0.0962495</array>
                  </module>
               </module>
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                             rows="258">0.74382 1.22404 0.97456 1.00928 1.09360 0.91241 1.80359 1.80150 1.78374 0.22664 0.22748 0.22831 0.94115 0.90700 0.68802 0.92511 0.93642 0.53238 1.13244 0.85920 0.97625 0.83549 1.33346 1.04217 1.03053 0.39355 0.25647 0.25826 1.13243 0.85920 0.97336 0.84355 1.24866 1.09229 1.07069 0.32244 0.32748 0.27252 1.15973 0.83026 0.88626 0.76240 0.92368 0.84396 1.16209 -0.08763 0.25712 0.26061 1.17433 0.81367 0.75530 0.46312 0.93257 0.84492 0.84579 -0.05661 -0.01693 -0.02899 1.17433 0.81368 0.75543 0.45041 0.91422 0.85504 0.85396 -0.11722 0.01462 -0.02365 1.17431 0.81381 0.75120 0.41676 0.93136 0.84406 0.85541 -0.09187 0.01747 0.03201 1.17450 0.81362 0.78906 0.32347 0.93203 0.80030 0.78912 0.35697 0.12200 0.13387 1.17449 0.81354 0.78723 0.34419 0.91150 0.79593 0.81636 0.15699 0.19033 0.16505 1.17444 0.81375 0.75979 0.63969 0.93574 0.80382 0.84815 0.02855 0.18463 0.19120 1.17436 0.81391 0.76791 0.41086 0.89306 0.78257 0.90958 -0.07260 0.19658 0.03402 1.17433 0.81386 0.76063 0.39098 0.92760 0.77943 0.91558 -0.13275 0.17743 -0.27779 1.17435 0.81397 0.75449 0.56335 0.92422 0.84813 0.85522 0.06617 0.19553 0.20563 1.17435 0.81398 0.75406 0.56050 0.91948 0.85226 0.85657 0.08491 0.18678 0.20661 1.17430 0.81377 0.76052 0.37661 0.87258 0.81074 0.91967 0.05854 0.20562 0.01850 1.17437 0.81395 0.75974 0.51890 0.95285 0.75048 0.91935 0.07327 0.20893 0.06369 1.17436 0.81397 0.75627 0.53854 0.92474 0.75571 0.94483 0.02807 0.23341 0.16717 1.17441 0.81409 0.75944 0.52062 0.94558 0.83091 0.83406 0.16003 0.08599 0.09316 1.17441 0.81409 0.75961 0.51771 0.92424 0.84616 0.84043 0.04955 0.16412 0.12533 1.17434 0.81403 0.75265 0.53656 0.90755 0.78050 0.94818 0.08130 0.23438 0.18967 1.17436 0.81379 0.74788 0.67784 0.95987 0.83276 0.80914 0.08630 0.23627 -0.04428 1.17439 0.81410 0.75566 0.52884 0.94367 0.76341 0.91236 0.13886 0.23132 -0.02986 1.17435 0.81404 0.75260 0.52634 0.92114 0.78186 0.92759 0.06672 0.20934 0.07100 0.50178 0.20453 0.51344 0.20427 0.51381 0.20461 0.50914 0.21790 0.51634 0.23173 0.51663 0.23984 0.51666 0.24044 0.51741 0.23891 0.51704 0.24510 0.51291 0.22837</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9028 1.9239 -3.7631</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3217</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.2955 -141.6446 -139.4410</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2468 4.0568 3.1301</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">32.1648 -17.1842 -14.9806 5.2468 4.0568 3.1301</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">139.3207 19.9705 -90.6788 43.4163 79.7964 -56.2643 20.0476 15.1684 -33.3839 -3.7238</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9550.8146 -692.2952 -1689.4889 -132.3963 494.4987 -127.7594 241.7064 512.1687 248.1731 -2141.6556 -2225.2168 -415.9353 2.2391 82.1455 -41.6794</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="-4.214035"
                                 y3="-1.371116"
                                 z3="2.95729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.511858"
                                 y3="-0.86834"
                                 z3="2.361386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.482877"
                                 y3="0.92665"
                                 z3="-2.040987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.169235"
                                 y3="-0.443073"
                                 z3="0.910946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.869658"
                                 y3="-0.033605"
                                 z3="0.479873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.546989"
                                 y3="0.487737"
                                 z3="-0.800339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.461961"
                                 y3="-0.037753"
                                 z3="0.271554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.606975"
                                 y3="-0.381627"
                                 z3="1.201007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.060505"
                                 y3="0.510888"
                                 z3="-0.990719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.170948"
                                 y3="-0.263786"
                                 z3="0.699159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.144496"
                                 y3="-0.061097"
                                 z3="0.088833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.786758"
                                 y3="0.225418"
                                 z3="-0.848823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.206424"
                                 y3="-0.158488"
                                 z3="0.901629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.553842"
                                 y3="0.89859"
                                 z3="-1.694048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.460885"
                                 y3="-0.308784"
                                 z3="0.466883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3759"
                                 y3="0.478704"
                                 z3="-1.22843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.685378"
                                 y3="0.614617"
                                 z3="-1.679723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.223048"
                                 y3="0.25292"
                                 z3="0.007098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.900205"
                                 y3="0.77557"
                                 z3="-1.276079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.150166"
                                 y3="0.342257"
                                 z3="-1.259352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.559201"
                                 y3="-0.70272"
                                 z3="1.312684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.177476"
                                 y3="-0.054883"
                                 z3="-0.400447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.883673"
                                 y3="-0.581825"
                                 z3="0.896537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.094342"
                                 y3="-0.688051"
                                 z3="1.712895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.44034"
                                 y3="-0.561962"
                                 z3="1.891761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.290913"
                                 y3="1.298891"
                                 z3="-2.678102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.516733"
                                 y3="0.767585"
                                 z3="-1.840993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.887589"
                                 y3="1.02144"
                                 z3="-2.677117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.274558"
                                 y3="0.169868"
                                 z3="0.302649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.708894"
                                 y3="1.085902"
                                 z3="-1.946632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.377749"
                                 y3="0.745812"
                                 z3="-2.252362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.22398"
                                 y3="0.032479"
                                 z3="-0.71012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.695184"
                                 y3="-0.889615"
                                 z3="1.562187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C19H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.6617999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H10ClNO2/c20-16-7-3-4-11-8-9-12(21-17(11)16)10-15-18(22)13-5-1-2-6-14(13)19(15)23/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,20,13,14,23,17,16,10,12,11,5,6,7,21,15,8,9,1,4,2,3/E:(1,2)(5,6)(13,14)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:33ClO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s2s5s7;s3s6s7;s7;s4s10;;s5;s6;s4s12;s11;s12s16;s13;s14s18;s12;s1s15;s20;s21s22;s10;s13;s14;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.770932 0.000000 7.919425 4.864327 0.000000 3.038090 4.919071 4.891623 0.000000 8.559943 2.465866 3.601882 6.068091 0.000000 8.820918 3.592624 2.447940 6.039050 1.419456 0.000000 6.419343 2.481845 2.505665 3.709271 2.416696 2.402589 0.000000 7.112650 1.261910 3.672290 4.785405 1.495166 2.375880 1.514328 0.000000 7.648436 3.652752 1.268690 4.734668 2.394191 1.498804 1.500865 2.428760 0.000000 5.055038 2.933998 3.262927 2.356577 3.712348 3.769739 1.378642 2.489974 2.650705 0.000000 4.400711 4.380076 3.523474 1.368161 5.029455 4.806442 2.612959 3.925966 3.429962 1.464231 0.000000 4.149456 7.153622 5.448121 2.481944 7.775168 7.338597 5.373412 6.741671 5.855947 4.277733 2.818303 0.000000 9.718089 3.145706 4.868400 7.381154 1.407273 2.463337 3.799023 2.626129 3.731736 5.040646 6.403461 9.169994 0.000000 10.181462 4.872195 3.090628 7.333882 2.462322 1.407576 3.781542 3.716260 2.619487 5.127214 6.047374 8.410301 2.877641 0.000000 2.810322 6.290938 5.679480 1.372438 7.335718 7.165933 4.934169 6.112542 5.769074 3.639531 2.360069 1.456931 8.679507 8.388279 0.000000 5.384895 5.460400 3.005580 2.460891 5.540455 4.941476 3.251175 4.744010 3.444768 2.580626 1.442261 2.453668 6.947673 5.962797 2.800247 0.000000 5.270846 6.748406 4.195501 2.845466 6.931995 6.295381 4.629632 6.107382 4.796759 3.819590 2.441044 1.433495 8.339162 7.244802 2.462112 1.391715 0.000000 10.966942 4.535728 5.207474 8.469461 2.417448 2.805064 4.777277 3.860576 4.288233 6.113416 7.374686 10.046371 1.415262 2.469218 9.711100 7.702047 9.073932 0.000000 11.172624 5.235884 4.485611 8.448908 2.803793 2.418016 4.770186 4.280236 3.859376 6.148676 7.224321 9.711975 2.469050 1.415106 9.583515 7.282315 8.596574 1.422650 0.000000 4.646725 8.560485 6.704456 3.769998 9.193661 8.710475 6.797669 8.170105 7.217644 5.702395 4.245667 1.428660 10.591485 9.729658 2.501482 3.776858 2.515168 11.443858 11.058877 0.000000 1.808486 7.150320 7.099906 2.437365 8.496291 8.461228 6.146587 7.174236 7.113299 4.789925 3.683707 2.475929 9.789412 9.728936 1.441133 4.241041 3.768433 10.902967 10.875947 2.838413 0.000000 4.106333 9.153904 7.895301 4.235143 10.085650 9.747798 7.668956 8.935212 8.278458 6.446337 5.056710 2.448498 11.458592 10.850977 2.862970 4.901571 3.778825 12.411037 12.137824 1.396711 2.444039 0.000000 2.767196 8.527181 8.072831 3.717056 9.777609 9.641615 7.392223 8.498464 8.238066 6.066180 4.835632 2.845168 11.098176 10.855620 2.475693 5.095118 4.277579 12.168015 12.059128 2.457604 1.393564 1.430440 0.000000 4.536211 2.509467 4.315891 2.413901 4.025128 4.429401 2.090630 2.582489 3.551448 1.101604 2.136672 4.739173 5.203073 5.831966 3.786295 3.489172 4.575330 6.430879 6.692099 6.115607 4.670744 6.648520 6.034434 0.000000 9.746642 2.981681 5.774426 7.673446 2.177069 3.454569 4.327513 2.921920 4.569790 5.410888 6.845545 9.657645 1.094472 3.972042 9.018103 7.568336 8.953610 2.197412 3.469247 11.086296 10.017283 11.852637 11.367680 5.350475 0.000000 10.546123 5.767006 2.903368 7.592708 3.453376 2.176554 4.300006 4.550524 2.905671 5.551753 6.248933 8.351488 3.971975 1.094410 8.518563 5.906524 7.080510 3.469510 2.197580 9.594893 9.912484 10.798499 10.947024 6.390617 5.066320 0.000000 6.423986 5.432182 2.015872 3.430689 5.026804 4.204178 3.004439 4.509103 2.725990 2.826482 2.192038 3.459972 6.413589 5.074396 3.892671 1.094008 2.180007 7.007494 6.441762 4.689127 5.333763 5.898782 6.174060 3.888754 7.154570 4.908818 0.000000 6.263412 7.623110 4.417535 3.941450 7.532603 6.723907 5.360517 6.870130 5.252451 4.733465 3.443942 2.187422 8.928197 7.507091 3.461633 2.162975 1.095988 9.528869 8.902173 2.755105 4.656773 4.143073 4.931327 5.575525 9.629965 7.183862 2.526757 0.000000 11.891573 5.291463 6.293562 9.483193 3.415575 3.900307 5.816387 4.785135 5.382884 7.127872 8.424935 11.121226 2.178020 3.452554 10.747363 8.790336 10.165035 1.095409 2.179014 12.523711 11.908796 13.472271 13.193059 7.367518 2.534799 4.365971 8.102881 10.624190 0.000000 12.222756 6.324017 5.229295 9.451175 3.899037 3.416055 5.806312 5.374664 4.780369 7.180990 8.193563 10.587933 3.452320 2.177874 10.544886 8.139313 9.409873 2.178753 1.095411 11.902213 11.865593 13.028838 13.016823 7.764750 4.365541 2.535162 7.233407 9.624462 2.493664 0.000000 5.742481 9.281059 6.866263 4.659885 9.674045 9.045768 7.332514 8.772269 7.548150 6.365438 4.904358 2.184488 11.081072 9.948445 3.490105 4.139393 2.755719 11.829057 11.320171 1.095774 3.934187 2.170314 3.454583 6.908184 11.658263 9.693821 4.878440 2.541119 12.920552 12.095292 0.000000 4.947702 10.248520 8.853254 5.329583 11.157476 10.780964 8.741521 10.023551 9.301037 7.533844 6.132472 3.445426 12.535915 11.850543 3.957611 5.887937 4.677384 13.467946 13.157383 2.167561 3.425391 1.094852 2.180629 7.742610 12.942494 11.750298 6.841521 4.863271 14.534517 14.027247 2.509168 0.000000 2.886912 9.241688 9.119340 4.594315 10.654579 10.600978 8.302435 9.323019 9.227180 6.948399 5.802357 3.938936 11.942327 11.846575 3.463776 6.160732 5.371335 13.061562 13.018158 3.444658 2.158612 2.194706 1.093789 6.794190 12.144420 11.977643 7.245771 6.010126 14.066365 13.995850 4.354428 2.508638 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6442595 0.1013717 0.0875898</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= 242 242 243 243 243 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 68408 LenC2= 10613 LenP2D= 33886.</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= 258 RedAO= T EigKep= 3.07D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 241 242 243 243 243 MxSgAt= 33 MxSgA2= 33.</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">-1393.63099943890</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.57806745734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052931981561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.86038651950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282319062163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.90954727874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049160759236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.95541859539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045871316658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.95996692759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004548332200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96028659359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319665995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96030755374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020960149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96032312678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015573044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96034809534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024968561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96034772064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000374706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96034827659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000555959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96034843258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96034846270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96034846350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96034846358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.96034846360</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">-1393.96034846360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1393.96034846</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">1.389364121045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.823993851496e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.263115888709e+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=567072430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221404 IEndB=      221404 NGot=   939524096 MDV=   381138527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138527 LenY=   381071522</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=  33411 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">3.55197258e-01 7.56937445e-01 -1.48050100e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008070112 -0.006926093 0.045020856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006836350 -0.061727918 0.060706063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046329235 0.043323825 -0.060654523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012569832 -0.002227599 0.008530480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014553481 -0.000673912 -0.003035740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010073651 -0.009999519 0.008364635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028041738 0.004254523 -0.005656166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006145621 0.056848565 -0.054812595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046826339 -0.034205534 0.053663238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030843182 -0.013310342 0.008119490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009519483 -0.002367277 -0.003472467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007094786 0.003783133 -0.009523147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013844448 -0.003229510 0.006458559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005390174 0.010754301 -0.009814922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008005274 -0.002352860 0.010898214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015261310 -0.002994354 -0.002378988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011792956 0.002566520 -0.005849180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010137208 -0.008939131 0.011612584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002046404 0.012106053 -0.012738916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013493955 -0.001891794 -0.013822195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008757293 0.000939604 -0.028038550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014221728 0.002201369 0.010342873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017393514 0.004894924 -0.007130926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002617989 0.006830135 -0.001291351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000451945 -0.001878523 0.002023248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001523602 0.001517009 -0.001906386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003546303 -0.001115634 0.001180446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000531825 0.000111943 -0.002947155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003162343 0.000574443 0.000277736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002484466 0.001759765 -0.001107377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001317904 0.000770729 -0.004086297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002545205 0.000796275 -0.001505358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371198 -0.000193118 0.002573814</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061727918</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019263913</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98569702490</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571493741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017912507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571395213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000985276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571516305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001210916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571518239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571519689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571519744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571519749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571519753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1393.98571520</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.388163695535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.754100733649e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.228832648852e+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=567072430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221404 IEndB=      221404 NGot=   939524096 MDV=   381138527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138527 LenY=   381071522</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-100.706129 -18.774102 -18.768167 -14.018790 -10.009049 -10.000820 -9.979922 -9.969059 -9.968982 -9.948274 -9.944328 -9.940497 -9.940316 -9.940037 -9.939792 -9.938453 -9.937623 -9.937396 -9.937370 -9.937000 -9.935594 -9.931681 -9.923711 -9.184982 -7.011018 -6.997281 -6.996083 -0.965790 -0.960069 -0.890723 -0.821828 -0.813816 -0.779041 -0.768798 -0.741380 -0.731893 -0.709635 -0.695420 -0.678995 -0.642764 -0.603774 -0.598169 -0.595903 -0.553228 -0.551047 -0.526983 -0.518737 -0.491277 -0.475124 -0.473152 -0.448913 -0.440618 -0.434576 -0.422595 -0.413940 -0.408572 -0.406663 -0.405477 -0.394985 -0.391969 -0.384492 -0.381129 -0.374372 -0.352231 -0.350907 -0.347141 -0.344648 -0.341048 -0.336688 -0.335701 -0.331364 -0.312618 -0.279506 -0.271904 -0.268295 -0.258377 -0.256899 -0.238925 -0.233069 -0.220754 -0.219466 -0.211255 -0.141563 -0.122815 -0.095240 -0.072245 -0.047112 -0.034112 -0.022643 -0.015004 0.021463 0.070457 0.085359 0.092499 0.097755 0.100113 0.104369 0.110585 0.110789 0.117043 0.123119 0.125706 0.130575 0.149643 0.158294 0.162621 0.167083 0.187359 0.191281 0.202056 0.203335 0.209861 0.211305 0.217984 0.227924 0.232561 0.236032 0.244900 0.245497 0.257886 0.260568 0.264130 0.267066 0.280914 0.283370 0.290831 0.293746 0.300714 0.304859 0.305157 0.314412 0.323032 0.326150 0.328691 0.337352 0.338798 0.343697 0.348600 0.352899 0.352968 0.361583 0.363292 0.365336 0.367562 0.371578 0.374041 0.382454 0.386924 0.390580 0.395168 0.401441 0.407033 0.411258 0.422387 0.431503 0.431891 0.439912 0.446307 0.450860 0.462433 0.468250 0.470196 0.482343 0.495919 0.503172 0.514872 0.517681 0.535527 0.543197 0.544020 0.571939 0.579970 0.591641 0.595338 0.599750 0.602888 0.610423 0.634878 0.644640 0.650713 0.657332 0.673671 0.685918 0.689284 0.719696 0.731471 0.747702 0.753689 0.770752 0.780006 0.780160 0.788722 0.793559 0.808058 0.830084 0.871310 0.877466 0.902039 0.913863 0.918862 0.933683 0.946764 0.958715 0.963818 0.977387 0.992558 1.004730 1.023211 1.044728 1.051836 1.059937 1.092816 1.116328 1.123351 1.132814 1.141469 1.159198 1.161444 1.164160 1.197761 1.214171 1.242482 1.276462 1.341041 1.397948 1.415310 1.433465 1.449908 1.520573 1.669978 1.791748 5.876220 5.910136 5.916753 8.857585 22.224624 22.346596 22.439081 22.478451 22.499942 22.535504 22.552525 22.568235 22.580562 22.608320 22.638455 22.649442 22.670966 22.682412 22.688229 22.744269 22.745478 22.766518 22.769849 31.551336 41.527153 41.567149 217.764652</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">137.016858 29.116690 29.116890 22.044956 15.954465 15.954115 15.954942 15.954356 15.953051 15.953533 15.952746 15.950914 15.955949 15.955895 15.950873 15.952478 15.954410 15.954533 15.953836 15.955547 15.954613 15.954403 15.952711 21.398379 20.478908 20.497414 20.498628 2.606974 2.662875 1.810515 1.570805 1.900405 2.054623 1.594848 1.944266 1.607456 1.663439 1.699194 1.981357 1.630136 1.793907 1.556241 1.613429 1.578063 1.600042 1.675734 1.356481 1.357310 1.421704 1.350946 1.397989 1.472757 1.578582 1.494786 1.331132 1.108957 1.727791 1.484883 1.044840 1.635732 1.795418 1.535142 1.972384 1.685932 1.688969 1.091915 1.652301 1.534154 1.234936 1.602338 1.522876 1.379035 1.290647 1.739310 2.368735 1.471108 1.295259 1.322196 2.302581 2.017873 1.609254 2.369190 1.630624 1.885792 1.529826 1.466767 1.599816 1.594449 1.720727 2.727399 1.804024 1.997329 1.278642 1.265792 1.899575 1.244170 1.441119 1.956773 1.207148 1.272175 1.313505 1.276389 1.313792 1.563641 1.477867 1.388154 1.718323 1.726341 1.606628 1.258747 1.502994 1.491768 1.570019 1.305754 1.644364 1.239867 1.702997 1.284887 1.357331 1.894540 1.748772 1.298311 1.343952 1.683143 1.313568 1.335087 2.294033 1.684337 2.297150 1.379439 2.151382 1.805020 1.358391 1.867089 1.388628 1.999887 1.778144 1.687227 1.402374 1.887354 2.036164 1.481122 2.107721 1.739190 1.957773 1.529649 2.046220 2.082994 1.942522 1.487101 2.105076 2.323913 1.475595 1.514434 2.306832 2.484366 2.146116 1.959553 1.512086 2.597753 1.501692 2.086138 1.509918 2.289214 2.542522 1.510514 2.555729 2.305127 1.581816 2.456107 2.226915 2.567520 2.221445 2.788553 2.445898 2.909187 3.122189 2.771583 2.784196 2.423349 2.586521 2.394617 2.761817 2.700117 2.828471 2.163688 2.552369 2.446246 2.650564 2.624323 2.612880 2.184106 2.428689 2.423432 2.499327 2.862112 2.776232 2.873803 2.894752 2.792333 2.744926 2.725317 2.891349 2.968853 2.868847 2.877142 2.862186 2.806438 2.862391 2.670549 2.936898 2.958344 2.699300 2.933755 2.742028 2.992566 3.017753 2.948036 2.696301 2.935386 3.058067 3.282835 2.719016 2.914509 3.012894 3.050887 2.934240 3.225682 3.909612 5.077649 5.082426 16.517683 16.583556 16.510044 34.884053 57.414508 57.410687 57.412688 57.408760 57.408360 57.403434 57.403197 57.410725 57.409517 57.411137 57.399179 57.395197 57.400252 57.390011 57.392150 57.395324 57.388930 57.386133 57.385310 80.067355 105.843621 105.840395 561.984145</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.388163695535D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4780S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 01:11:24 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.040960 -0.117824 -0.142621 0.001518 0.272830 0.309174 0.255490 -0.234929 -0.155620 -0.379758 0.089748 0.470699 -0.401064 -0.409502 -0.010853 -0.235527 -0.337074 -0.218301 -0.215652 -0.419155 -0.293926 -0.232763 -0.244981 0.293686 0.282284 0.281579 0.272965 0.251933 0.243534 0.242898 0.243676 0.237856 0.258722</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-10.00082 -9.97992 -9.96906 -9.96898 -9.94827 -9.94433 -9.94050 -9.94032 -9.94004 -9.93979 -9.93845 -9.93762 -9.93740 -9.93737 -9.93700 -9.93559 -9.93168 -9.92371 -9.18498 -7.01102 -6.99728 -6.99608 -0.96579 -0.96007 -0.89072 -0.82183 -0.81382 -0.77904 -0.76880 -0.74138 -0.73189 -0.70963 -0.69542 -0.67899 -0.64276 -0.60377 -0.59817 -0.59590 -0.55323 -0.55105 -0.52698 -0.51874 -0.49128 -0.47512 -0.47315 -0.44891 -0.44062 -0.43458 -0.42259 -0.41394 -0.40857 -0.40666 -0.40548 -0.39498 -0.39197 -0.38449 -0.38113 -0.37437 -0.35223 -0.35091 -0.34714 -0.34465 -0.34105 -0.33669 -0.33570 -0.33136 -0.31262 -0.27951 -0.27190 -0.26829 -0.25838 -0.25690 -0.23892 -0.23307 -0.22075 -0.21947 -0.21126</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.14156 -0.12282 -0.09524 -0.07224 -0.04711 -0.03411 -0.02264 -0.01500 0.02146 0.07046 0.08536 0.09250 0.09775 0.10011 0.10437 0.11059 0.11079 0.11704 0.12312 0.12571 0.13057 0.14964 0.15829 0.16262 0.16708 0.18736 0.19128 0.20206 0.20333 0.20986 0.21131 0.21798 0.22792 0.23256 0.23603 0.24490 0.24550 0.25789 0.26057 0.26413 0.26707 0.28091 0.28337 0.29083 0.29375 0.30071 0.30486 0.30516 0.31441 0.32303 0.32615 0.32869 0.33735 0.33880 0.34370 0.34860 0.35290 0.35297 0.36158 0.36329 0.36534 0.36756 0.37158 0.37404 0.38245 0.38692 0.39058 0.39517 0.40144 0.40703 0.41126 0.42239 0.43150 0.43189 0.43991 0.44631 0.45086 0.46243 0.46825 0.47020 0.48234 0.49592 0.50317 0.51487 0.51768 0.53553 0.54320 0.54402 0.57194 0.57997 0.59164 0.59534 0.59975 0.60289 0.61042 0.63488 0.64464 0.65071 0.65733 0.67367 0.68592 0.68928 0.71970 0.73147 0.74770 0.75369 0.77075 0.78001 0.78016 0.78872 0.79356 0.80806 0.83008 0.87131 0.87747 0.90204 0.91386 0.91886 0.93368 0.94676 0.95872 0.96382 0.97739 0.99256 1.00473 1.02321 1.04473 1.05184 1.05994 1.09282 1.11633 1.12335 1.13281 1.14147 1.15920 1.16144 1.16416 1.19776 1.21417 1.24248 1.27646 1.34104 1.39795 1.41531 1.43347 1.44991 1.52057 1.66998 1.79175 5.87622 5.91014 5.91675 8.85758 22.22462 22.34660 22.43908 22.47845 22.49994 22.53550 22.55252 22.56823 22.58056 22.60832 22.63845 22.64944 22.67097 22.68241 22.68823 22.74427 22.74548 22.76652 22.76985 31.55134 41.52715 41.56715 217.76465</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="258">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="258">-100.70613 -18.77410 -18.76817 -14.01879 -10.00905 -10.00082 -9.97992 -9.96906 -9.96898 -9.94827 -9.94433 -9.94050 -9.94032 -9.94004 -9.93979 -9.93845 -9.93762 -9.93740 -9.93737 -9.93700 -9.93559 -9.93168 -9.92371 -9.18498 -7.01102 -6.99728 -6.99608 -0.96579 -0.96007 -0.89072 -0.82183 -0.81382 -0.77904 -0.76880 -0.74138 -0.73189 -0.70963 -0.69542 -0.67899 -0.64276 -0.60377 -0.59817 -0.59590 -0.55323 -0.55105 -0.52698 -0.51874 -0.49128 -0.47512 -0.47315 -0.44891 -0.44062 -0.43458 -0.42259 -0.41394 -0.40857 -0.40666 -0.40548 -0.39498 -0.39197 -0.38449 -0.38113 -0.37437 -0.35223 -0.35091 -0.34714 -0.34465 -0.34105 -0.33669 -0.33570 -0.33136 -0.31262 -0.27951 -0.27190 -0.26829 -0.25838 -0.25690 -0.23892 -0.23307 -0.22075 -0.21947 -0.21126 -0.14156 -0.12282 -0.09524 -0.07224 -0.04711 -0.03411 -0.02264 -0.01500 0.02146 0.07046 0.08536 0.09250 0.09775 0.10011 0.10437 0.11059 0.11079 0.11704 0.12312 0.12571 0.13057 0.14964 0.15829 0.16262 0.16708 0.18736 0.19128 0.20206 0.20333 0.20986 0.21131 0.21798 0.22792 0.23256 0.23603 0.24490 0.24550 0.25789 0.26057 0.26413 0.26707 0.28091 0.28337 0.29083 0.29375 0.30071 0.30486 0.30516 0.31441 0.32303 0.32615 0.32869 0.33735 0.33880 0.34370 0.34860 0.35290 0.35297 0.36158 0.36329 0.36534 0.36756 0.37158 0.37404 0.38245 0.38692 0.39058 0.39517 0.40144 0.40703 0.41126 0.42239 0.43150 0.43189 0.43991 0.44631 0.45086 0.46243 0.46825 0.47020 0.48234 0.49592 0.50317 0.51487 0.51768 0.53553 0.54320 0.54402 0.57194 0.57997 0.59164 0.59534 0.59975 0.60289 0.61042 0.63488 0.64464 0.65071 0.65733 0.67367 0.68592 0.68928 0.71970 0.73147 0.74770 0.75369 0.77075 0.78001 0.78016 0.78872 0.79356 0.80806 0.83008 0.87131 0.87747 0.90204 0.91386 0.91886 0.93368 0.94676 0.95872 0.96382 0.97739 0.99256 1.00473 1.02321 1.04473 1.05184 1.05994 1.09282 1.11633 1.12335 1.13281 1.14147 1.15920 1.16144 1.16416 1.19776 1.21417 1.24248 1.27646 1.34104 1.39795 1.41531 1.43347 1.44991 1.52057 1.66998 1.79175 5.87622 5.91014 5.91675 8.85758 22.22462 22.34660 22.43908 22.47845 22.49994 22.53550 22.55252 22.56823 22.58056 22.60832 22.63845 22.64944 22.67097 22.68241 22.68823 22.74427 22.74548 22.76652 22.76985 31.55134 41.52715 41.56715 217.76465</array>
                        <matrix cols="258"
                                dataType="xsd:double"
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                           <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">17  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">18  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">19  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">20  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">21  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">22  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">23  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">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">0.74384 1.22400 0.97489 1.00962 1.09457 0.91930 1.80346 1.79915 1.78468 0.22694 0.22792 0.22877 0.93596 0.87382 0.69285 0.94314 0.90503 0.61678 1.13255 0.85912 0.97988 0.86186 1.33969 0.97533 1.04487 0.41082 0.32624 0.22889 1.13253 0.85914 0.97401 0.87558 1.28583 0.99404 1.08687 0.38978 0.34788 0.27025 1.15979 0.83018 0.89056 0.77755 0.93224 0.86446 1.11236 -0.09422 0.27287 0.26579 1.17435 0.81369 0.75393 0.48514 0.92862 0.78595 0.89589 -0.04703 0.14879 -0.21796 1.17435 0.81370 0.75433 0.47185 0.91529 0.78910 0.90519 -0.11202 0.16324 -0.17756 1.17434 0.81381 0.74705 0.47317 0.92350 0.80908 0.87355 -0.09114 0.18826 -0.14504 1.17458 0.81365 0.78622 0.36185 0.92757 0.71336 0.84346 0.36427 0.16640 0.09753 1.17458 0.81360 0.78426 0.38363 0.91527 0.71595 0.85076 0.15288 0.17433 0.15292 1.17447 0.81372 0.76259 0.64934 0.92739 0.71089 0.93598 -0.01300 0.18034 0.21480 1.17440 0.81386 0.76805 0.41445 0.89258 0.79105 0.88750 -0.07734 0.18340 -0.00475 1.17437 0.81387 0.76112 0.40528 0.93409 0.78448 0.88551 -0.16519 0.13887 -0.20419 1.17439 0.81399 0.75502 0.57120 0.91512 0.76717 0.92758 0.05983 0.20909 0.20091 1.17439 0.81400 0.75475 0.56674 0.91540 0.76752 0.92743 0.06754 0.20922 0.20181 1.17433 0.81379 0.76163 0.39367 0.88252 0.81617 0.89367 0.05845 0.17985 0.06460 1.17438 0.81390 0.75700 0.56765 0.96856 0.75289 0.89255 0.06185 0.20070 0.09547 1.17440 0.81396 0.75503 0.56382 0.92928 0.76462 0.91423 0.02467 0.22182 0.17328 1.17445 0.81412 0.75957 0.53308 0.94630 0.75923 0.88561 0.14178 0.19523 0.00437 1.17444 0.81412 0.75957 0.53016 0.93175 0.76296 0.89699 0.07104 0.20966 0.06171 1.17436 0.81405 0.75232 0.55523 0.90976 0.79165 0.91908 0.06649 0.23573 0.19672 1.17450 0.81378 0.74420 0.72961 0.95291 0.80554 0.77281 0.04132 0.20482 -0.00460 1.17442 0.81412 0.75671 0.53939 0.94993 0.76740 0.88342 0.13706 0.19792 0.01401 1.17438 0.81406 0.75418 0.54076 0.92341 0.78986 0.90193 0.05788 0.20570 0.08304 0.50331 0.18079 0.51095 0.20588 0.51126 0.20604 0.49959 0.18000 0.51386 0.23582 0.51428 0.24465 0.51433 0.24537 0.51411 0.24045 0.51435 0.24653 0.51055 0.22808</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.004746 -0.159251 -0.215911 -0.011589 0.278629 0.302527 0.233415 -0.248891 -0.118187 -0.356528 0.156793 0.471793 -0.394298 -0.398796 -0.038672 -0.284963 -0.335113 -0.213726 -0.212405 -0.415395 -0.234878 -0.234380 -0.245209 0.315896 0.283167 0.282695 0.320410 0.250316 0.241075 0.240295 0.245438 0.239120 0.261369</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.09656124e-01 6.61088146e-01 -1.58125607e+00</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">0.2787 1.6803 -4.0192</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3652</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.0745 -142.4178 -144.4530</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5778 4.1922 1.1110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">40.9073 -19.4360 -21.4712 0.5778 4.1922 1.1110</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">141.0383 20.2096 -94.7746 39.0237 33.5565 -78.9041 28.3097 24.1706 -24.0032 2.0053</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9882.3782 -512.8120 -1902.6056 -317.5517 515.8755 -478.3711 388.3547 526.5032 373.5382 -2371.5206 -2364.8091 -401.4960 1.9614 165.9921 -149.2625</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">-1393.9857152</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.274E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.056E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">30.4135436,-14.4502164,-15.9633272,0.4296004,3.1168272,0.8260012</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H10Cl1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1096561 0.6610881 -1.5812561</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="-4.21403456"
                        y3="-1.37111556"
                        z3="2.95729037">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000010964 0.000020166 -0.000039486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004764 -0.000040758 0.000088788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000012295 0.000005132 0.000002383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000105119 -0.000017712 -0.000038287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000020401 -0.000017956 0.000037077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029179 0.000021243 -0.000011714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026168 0.000074914 0.000108747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002502 0.000085117 -0.000163976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000033603 -0.000082214 -0.000020222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000068927 -0.000101010 -0.000084879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000071237 0.000084682 0.000107897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000023278 -0.000008668 0.000062308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016692 0.000003893 -0.000012555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025177 -0.000001140 0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000115328 0.000024113 -0.000029678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013929 -0.000034709 -0.000032388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021855 -0.000017430 -0.000008207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000016714 -0.000003656 0.000003501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000019189 -0.000000427 -0.000007187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013779 0.000008246 -0.000000531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000041421 -0.000012039 0.000019357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013970 -0.000003954 0.000004298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001103 0.000002943 -0.000001497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000016914 0.000002894 0.000002934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004467 0.000004519 -0.000004390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005087 -0.000008280 -0.000001104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007808 0.000012760 0.000001573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002316 0.000001411 0.000004128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000624 0.000002038 -0.000006990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000191 -0.000003275 -0.000000625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001044 -0.000005100 0.000007356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001005 -0.000000289 0.000007505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002894 0.000004547 0.000005807</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.51185789"
                        y3="-0.86833976"
                        z3="2.3613858"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.48287659"
                        y3="0.92664955"
                        z3="-2.04098716"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.16923526"
                        y3="-0.44307296"
                        z3="0.91094639"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.86965833"
                        y3="-0.03360539"
                        z3="0.47987304"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.54698903"
                        y3="0.48773678"
                        z3="-0.80033916"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.46196125"
                        y3="-0.03775346"
                        z3="0.27155375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.60697539"
                        y3="-0.38162705"
                        z3="1.20100688"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06050546"
                        y3="0.51088836"
                        z3="-0.99071908"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.17094768"
                        y3="-0.26378566"
                        z3="0.69915874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.14449636"
                        y3="-0.06109742"
                        z3="0.08883303"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.78675753"
                        y3="0.22541782"
                        z3="-0.84882298"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.20642447"
                        y3="-0.15848838"
                        z3="0.90162851"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.55384213"
                        y3="0.89858976"
                        z3="-1.69404831"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46088501"
                        y3="-0.30878421"
                        z3="0.46688287"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.37590026"
                        y3="0.47870378"
                        z3="-1.2284303"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6853785"
                        y3="0.61461668"
                        z3="-1.67972308"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.22304789"
                        y3="0.2529204"
                        z3="0.00709791"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.90020529"
                        y3="0.77557042"
                        z3="-1.2760786"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.15016623"
                        y3="0.34225699"
                        z3="-1.2593516"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.55920087"
                        y3="-0.70272044"
                        z3="1.31268441"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.17747614"
                        y3="-0.0548828"
                        z3="-0.40044726"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.88367317"
                        y3="-0.58182526"
                        z3="0.89653724"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0943424"
                        y3="-0.68805116"
                        z3="1.71289476"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.44034027"
                        y3="-0.56196163"
                        z3="1.89176097"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.2909126"
                        y3="1.29889067"
                        z3="-2.67810187"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.51673335"
                        y3="0.76758464"
                        z3="-1.84099312"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8875892"
                        y3="1.02144001"
                        z3="-2.67711707"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.27455795"
                        y3="0.1698683"
                        z3="0.30264889"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.70889447"
                        y3="1.08590232"
                        z3="-1.94663192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.37774924"
                        y3="0.74581238"
                        z3="-2.25236194"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.22398023"
                        y3="0.03247946"
                        z3="-0.71012023"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.69518419"
                        y3="-0.88961519"
                        z3="1.56218713"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.6617999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H10ClNO2/c20-16-7-3-4-11-8-9-12(21-17(11)16)10-15-18(22)13-5-1-2-6-14(13)19(15)23/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,20,13,14,23,17,16,10,12,11,5,6,7,21,15,8,9,1,4,2,3/E:(1,2)(5,6)(13,14)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:33ClO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s2s5s7;s3s6s7;s7;s4s10;;s5;s6;s4s12;s11;s12s16;s13;s14s18;s12;s1s15;s20;s21s22;s10;s13;s14;s16;s17;s18;s19;s20;s22;s23;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226104</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H10ClNO2)]</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="-4.21403"
                        y3="-1.37112"
                        z3="2.95729"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.51186"
                        y3="-0.86834"
                        z3="2.36139"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.48288"
                        y3="0.92665"
                        z3="-2.04099"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.16924"
                        y3="-0.44307"
                        z3="0.91095"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.86966"
                        y3="-0.03361"
                        z3="0.47987"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.54699"
                        y3="0.48774"
                        z3="-0.80034"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.46196"
                        y3="-0.03775"
                        z3="0.27155"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.60698"
                        y3="-0.38163"
                        z3="1.20101"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06051"
                        y3="0.51089"
                        z3="-0.99072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.17095"
                        y3="-0.26379"
                        z3="0.69916"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1445"
                        y3="-0.0611"
                        z3="0.08883"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.78676"
                        y3="0.22542"
                        z3="-0.84882"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.20642"
                        y3="-0.15849"
                        z3="0.90163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.55384"
                        y3="0.89859"
                        z3="-1.69405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46089"
                        y3="-0.30878"
                        z3="0.46688"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3759"
                        y3="0.4787"
                        z3="-1.22843"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.68538"
                        y3="0.61462"
                        z3="-1.67972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.22305"
                        y3="0.25292"
                        z3="0.0071"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.90021"
                        y3="0.77557"
                        z3="-1.27608"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.15017"
                        y3="0.34226"
                        z3="-1.25935"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5592"
                        y3="-0.70272"
                        z3="1.31268"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.17748"
                        y3="-0.05488"
                        z3="-0.40045"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.88367"
                        y3="-0.58183"
                        z3="0.89654"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.09434"
                        y3="-0.68805"
                        z3="1.7129"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.44034"
                        y3="-0.56196"
                        z3="1.89176"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.29091"
                        y3="1.29889"
                        z3="-2.6781"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.51673"
                        y3="0.76759"
                        z3="-1.84099"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.88759"
                        y3="1.02144"
                        z3="-2.67712"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.27456"
                        y3="0.16987"
                        z3="0.30265"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.70889"
                        y3="1.0859"
                        z3="-1.94663"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.37775"
                        y3="0.74581"
                        z3="-2.25236"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.22398"
                        y3="0.03248"
                        z3="-0.71012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.69518"
                        y3="-0.88962"
                        z3="1.56219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <formula concise="C19H10ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.6617999999998</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/C19H10ClNO2/c20-16-7-3-4-11-8-9-12(21-17(11)16)10-15-18(22)13-5-1-2-6-14(13)19(15)23/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,20,13,14,23,17,16,10,12,11,5,6,7,21,15,8,9,1,4,2,3/E:(1,2)(5,6)(13,14)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:33ClO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s2s5s7;s3s6s7;s7;s4s10;;s5;s6;s4s12;s11;s12s16;s13;s14s18;s12;s1s15;s20;s21s22;s10;s13;s14;s16;s17;s18;s19;s20;s22;s23;/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-12605.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=000226104-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">000226104</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000165 0.000051 0.007599 0.002410</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">-8.414906e-07</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">1743.1186959058</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-4.214035"
                                 y3="-1.371116"
                                 z3="2.95729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.511858"
                                 y3="-0.86834"
                                 z3="2.361386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.482877"
                                 y3="0.92665"
                                 z3="-2.040987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.169235"
                                 y3="-0.443073"
                                 z3="0.910946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.869658"
                                 y3="-0.033605"
                                 z3="0.479873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.546989"
                                 y3="0.487737"
                                 z3="-0.800339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.461961"
                                 y3="-0.037753"
                                 z3="0.271554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.606975"
                                 y3="-0.381627"
                                 z3="1.201007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.060505"
                                 y3="0.510888"
                                 z3="-0.990719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.170948"
                                 y3="-0.263786"
                                 z3="0.699159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.144496"
                                 y3="-0.061097"
                                 z3="0.088833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.786758"
                                 y3="0.225418"
                                 z3="-0.848823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.206424"
                                 y3="-0.158488"
                                 z3="0.901629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.553842"
                                 y3="0.89859"
                                 z3="-1.694048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.460885"
                                 y3="-0.308784"
                                 z3="0.466883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.3759"
                                 y3="0.478704"
                                 z3="-1.22843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.685378"
                                 y3="0.614617"
                                 z3="-1.679723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.223048"
                                 y3="0.25292"
                                 z3="0.007098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.900205"
                                 y3="0.77557"
                                 z3="-1.276079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.150166"
                                 y3="0.342257"
                                 z3="-1.259352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.559201"
                                 y3="-0.70272"
                                 z3="1.312684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.177476"
                                 y3="-0.054883"
                                 z3="-0.400447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.883673"
                                 y3="-0.581825"
                                 z3="0.896537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.094342"
                                 y3="-0.688051"
                                 z3="1.712895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.44034"
                                 y3="-0.561962"
                                 z3="1.891761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.290913"
                                 y3="1.298891"
                                 z3="-2.678102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.516733"
                                 y3="0.767585"
                                 z3="-1.840993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.887589"
                                 y3="1.02144"
                                 z3="-2.677117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.274558"
                                 y3="0.169868"
                                 z3="0.302649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.708894"
                                 y3="1.085902"
                                 z3="-1.946632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.377749"
                                 y3="0.745812"
                                 z3="-2.252362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.22398"
                                 y3="0.032479"
                                 z3="-0.71012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.695184"
                                 y3="-0.889615"
                                 z3="1.562187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C19H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.6617999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H10ClNO2/c20-16-7-3-4-11-8-9-12(21-17(11)16)10-15-18(22)13-5-1-2-6-14(13)19(15)23/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,20,13,14,23,17,16,10,12,11,5,6,7,21,15,8,9,1,4,2,3/E:(1,2)(5,6)(13,14)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:33ClO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s2s5s7;s3s6s7;s7;s4s10;;s5;s6;s4s12;s11;s12s16;s13;s14s18;s12;s1s15;s20;s21s22;s10;s13;s14;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.770932 0.000000 7.919426 4.864327 0.000000 3.038091 4.919071 4.891623 0.000000 8.559943 2.465866 3.601881 6.068090 0.000000 8.820919 3.592624 2.447940 6.039050 1.419456 0.000000 6.419343 2.481845 2.505665 3.709271 2.416696 2.402589 0.000000 7.112650 1.261910 3.672289 4.785404 1.495166 2.375880 1.514328 0.000000 7.648436 3.652752 1.268690 4.734667 2.394190 1.498805 1.500865 2.428760 0.000000 5.055038 2.933998 3.262927 2.356577 3.712348 3.769739 1.378641 2.489973 2.650704 0.000000 4.400712 4.380076 3.523474 1.368161 5.029454 4.806441 2.612958 3.925966 3.429961 1.464231 0.000000 4.149456 7.153622 5.448122 2.481944 7.775168 7.338597 5.373412 6.741671 5.855947 4.277734 2.818304 0.000000 9.718089 3.145706 4.868400 7.381153 1.407273 2.463336 3.799023 2.626129 3.731736 5.040645 6.403461 9.169994 0.000000 10.181462 4.872195 3.090628 7.333881 2.462322 1.407576 3.781542 3.716260 2.619487 5.127213 6.047373 8.410302 2.877641 0.000000 2.810322 6.290938 5.679480 1.372438 7.335718 7.165933 4.934169 6.112542 5.769074 3.639531 2.360070 1.456931 8.679507 8.388279 0.000000 5.384895 5.460400 3.005580 2.460891 5.540455 4.941475 3.251174 4.744010 3.444767 2.580626 1.442260 2.453669 6.947673 5.962797 2.800247 0.000000 5.270846 6.748406 4.195501 2.845466 6.931994 6.295380 4.629632 6.107381 4.796758 3.819590 2.441044 1.433495 8.339161 7.244802 2.462112 1.391715 0.000000 10.966942 4.535728 5.207474 8.469461 2.417449 2.805064 4.777277 3.860577 4.288234 6.113415 7.374686 10.046371 1.415262 2.469218 9.711100 7.702046 9.073932 0.000000 11.172624 5.235885 4.485610 8.448907 2.803793 2.418016 4.770186 4.280236 3.859376 6.148676 7.224321 9.711975 2.469050 1.415106 9.583514 7.282314 8.596573 1.422650 0.000000 4.646726 8.560485 6.704456 3.769998 9.193661 8.710474 6.797669 8.170105 7.217643 5.702395 4.245667 1.428659 10.591484 9.729658 2.501482 3.776858 2.515168 11.443857 11.058876 0.000000 1.808486 7.150320 7.099906 2.437365 8.496291 8.461227 6.146586 7.174235 7.113299 4.789925 3.683708 2.475928 9.789412 9.728935 1.441133 4.241041 3.768433 10.902967 10.875946 2.838413 0.000000 4.106333 9.153904 7.895302 4.235143 10.085649 9.747798 7.668955 8.935211 8.278457 6.446337 5.056711 2.448498 11.458591 10.850977 2.862969 4.901571 3.778826 12.411037 12.137824 1.396712 2.444039 0.000000 2.767196 8.527181 8.072831 3.717057 9.777608 9.641615 7.392223 8.498464 8.238065 6.066180 4.835633 2.845167 11.098175 10.855620 2.475693 5.095118 4.277579 12.168015 12.059128 2.457604 1.393564 1.430439 0.000000 4.536211 2.509468 4.315891 2.413901 4.025128 4.429401 2.090630 2.582489 3.551448 1.101603 2.136672 4.739173 5.203073 5.831966 3.786295 3.489172 4.575330 6.430879 6.692100 6.115607 4.670744 6.648520 6.034434 0.000000 9.746642 2.981681 5.774425 7.673445 2.177069 3.454569 4.327513 2.921920 4.569790 5.410887 6.845545 9.657645 1.094472 3.972042 9.018103 7.568336 8.953610 2.197412 3.469247 11.086295 10.017283 11.852637 11.367679 5.350475 0.000000 10.546123 5.767007 2.903368 7.592708 3.453376 2.176554 4.300007 4.550525 2.905672 5.551753 6.248933 8.351489 3.971975 1.094411 8.518563 5.906524 7.080510 3.469510 2.197579 9.594893 9.912484 10.798499 10.947024 6.390618 5.066321 0.000000 6.423987 5.432182 2.015872 3.430689 5.026803 4.204178 3.004439 4.509102 2.725989 2.826483 2.192038 3.459973 6.413588 5.074395 3.892672 1.094008 2.180007 7.007494 6.441761 4.689127 5.333763 5.898783 6.174060 3.888754 7.154570 4.908818 0.000000 6.263412 7.623110 4.417535 3.941450 7.532602 6.723907 5.360516 6.870129 5.252450 4.733465 3.443942 2.187422 8.928197 7.507091 3.461633 2.162975 1.095988 9.528869 8.902173 2.755105 4.656772 4.143073 4.931326 5.575525 9.629964 7.183862 2.526758 0.000000 11.891573 5.291463 6.293562 9.483193 3.415575 3.900307 5.816387 4.785136 5.382884 7.127871 8.424935 11.121227 2.178020 3.452554 10.747363 8.790336 10.165034 1.095409 2.179014 12.523711 11.908796 13.472271 13.193058 7.367518 2.534799 4.365971 8.102881 10.624190 0.000000 12.222756 6.324017 5.229294 9.451174 3.899036 3.416055 5.806312 5.374664 4.780369 7.180989 8.193562 10.587933 3.452320 2.177874 10.544885 8.139312 9.409872 2.178753 1.095411 11.902213 11.865592 13.028838 13.016822 7.764750 4.365541 2.535162 7.233407 9.624461 2.493664 0.000000 5.742481 9.281059 6.866263 4.659885 9.674044 9.045768 7.332514 8.772268 7.548149 6.365438 4.904358 2.184487 11.081071 9.948445 3.490105 4.139394 2.755719 11.829057 11.320171 1.095773 3.934186 2.170314 3.454583 6.908184 11.658262 9.693822 4.878440 2.541119 12.920552 12.095291 0.000000 4.947701 10.248520 8.853254 5.329583 11.157475 10.780963 8.741521 10.023551 9.301036 7.533844 6.132472 3.445426 12.535914 11.850542 3.957610 5.887937 4.677384 13.467946 13.157383 2.167561 3.425391 1.094852 2.180628 7.742610 12.942494 11.750298 6.841522 4.863271 14.534517 14.027246 2.509168 0.000000 2.886911 9.241688 9.119340 4.594315 10.654579 10.600978 8.302434 9.323018 9.227179 6.948399 5.802357 3.938935 11.942326 11.846575 3.463776 6.160732 5.371335 13.061562 13.018157 3.444658 2.158612 2.194705 1.093789 6.794189 12.144419 11.977643 7.245771 6.010126 14.066365 13.995849 4.354428 2.508637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H10ClNO2</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="-4.291333"
                                 y3="2.549119"
                                 z3="-0.001771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.478802"
                                 y3="2.652954"
                                 z3="0.001228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.051662"
                                 y3="-2.192582"
                                 z3="-0.002152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.980606"
                                 y3="0.576675"
                                 z3="-0.000409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.084038"
                                 y3="0.781134"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.936532"
                                 y3="-0.630637"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.717626"
                                 y3="0.290717"
                                 z3="-0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.730544"
                                 y3="1.41641"
                                 z3="0.000775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.4839"
                                 y3="-0.999793"
                                 z3="-0.001083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.375774"
                                 y3="0.607078"
                                 z3="-0.001674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.850017"
                                 y3="-0.193801"
                                 z3="-0.001093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.351286"
                                 y3="-1.492451"
                                 z3="0.000748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.356451"
                                 y3="1.382284"
                                 z3="0.001842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.059007"
                                 y3="-1.479941"
                                 z3="-0.00061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.205255"
                                 y3="-0.042858"
                                 z3="0.000328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.90177"
                                 y3="-1.635133"
                                 z3="-0.001896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.143228"
                                 y3="-2.26414"
                                 z3="-0.000515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.488743"
                                 y3="0.533237"
                                 z3="0.001502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.341471"
                                 y3="-0.88177"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.651907"
                                 y3="-2.083594"
                                 z3="0.002176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.412174"
                                 y3="0.744676"
                                 z3="0.000352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.790015"
                                 y3="-1.273956"
                                 z3="0.002643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.67329"
                                 y3="0.151712"
                                 z3="0.001573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.162357"
                                 y3="1.687811"
                                 z3="-0.001916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.455006"
                                 y3="2.47231"
                                 z3="0.002474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.93081"
                                 y3="-2.566817"
                                 z3="-0.001674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.0358"
                                 y3="-2.198883"
                                 z3="-0.002957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.209337"
                                 y3="-3.358132"
                                 z3="-0.000327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="7.494544"
                                 y3="0.967155"
                                 z3="0.001971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.236627"
                                 y3="-1.513134"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.743882"
                                 y3="-3.175501"
                                 z3="0.002798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.789066"
                                 y3="-1.721835"
                                 z3="0.003794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.57054"
                                 y3="0.777265"
                                 z3="0.001398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C19H10ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.6617999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H10ClNO2/c20-16-7-3-4-11-8-9-12(21-17(11)16)10-15-18(22)13-5-1-2-6-14(13)19(15)23/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,20,13,14,23,17,16,10,12,11,5,6,7,21,15,8,9,1,4,2,3/E:(1,2)(5,6)(13,14)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:33ClO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s2s5s7;s3s6s7;s7;s4s10;;s5;s6;s4s12;s11;s12s16;s13;s14s18;s12;s1s15;s20;s21s22;s10;s13;s14;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6442596 0.1013717 0.0875898</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= 13203 NPrTT= 68408 LenC2= 10613 LenP2D= 33886.</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= 258 RedAO= T EigKep= 3.07D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 241 243 243 243 243 MxSgAt= 33 MxSgA2= 33.</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">-1393.67741556555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.55861154856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.118804016995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.89345888642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334847337860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.93591185945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042452973033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.97744518051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041533321061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98485649070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007411310187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98548965666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000633165959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98554527753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055620872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98556818054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022903010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571452047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146339934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571336967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001150801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571500644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001636767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571497209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571508026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571508286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571508299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571508302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1393.98571508307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-1393.98571508</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">1.388163740304e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.754100944114e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.228832792821e+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=567072850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221824 IEndB=      221824 NGot=   939524096 MDV=   381138107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138107 LenY=   381071102</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=  33411 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523504 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=566861161.</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= 33411 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 2.09D+03 2.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.17D+02 4.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.99D+00 2.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.76D-03 3.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 4.48D-07 5.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.80D-11 8.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 8.59D-15 9.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 519 with 102 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 288.15 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">534.807 11.272 247.774 -0.035 0.008 81.883</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1018.941 6.211 626.793 -0.101 0.068 124.554</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">PT2841.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  9 01:23:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-100.70612 -18.77411 -18.76817 -14.01878 -10.00906 -10.00082 -9.97992 -9.96906 -9.96897 -9.94827 -9.94434 -9.94050 -9.94031 -9.94004 -9.93979 -9.93846 -9.93762 -9.93740 -9.93737 -9.93699 -9.93559 -9.93167 -9.92371 -9.18498 -7.01101 -6.99728 -6.99608 -0.96580 -0.96007 -0.89072 -0.82183 -0.81381 -0.77904 -0.76880 -0.74138 -0.73189 -0.70964 -0.69542 -0.67899 -0.64276 -0.60378 -0.59817 -0.59590 -0.55322 -0.55105 -0.52698 -0.51874 -0.49127 -0.47512 -0.47315 -0.44891 -0.44062 -0.43458 -0.42259 -0.41394 -0.40857 -0.40666 -0.40548 -0.39498 -0.39197 -0.38449 -0.38113 -0.37437 -0.35224 -0.35091 -0.34714 -0.34464 -0.34105 -0.33668 -0.33570 -0.33137 -0.31262 -0.27950 -0.27190 -0.26828 -0.25838 -0.25691 -0.23892 -0.23308 -0.22075 -0.21946 -0.21126</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.14156 -0.12282 -0.09524 -0.07225 -0.04711 -0.03411 -0.02265 -0.01499 0.02147 0.07045 0.08538 0.09251 0.09775 0.10013 0.10432 0.11059 0.11079 0.11704 0.12311 0.12571 0.13057 0.14963 0.15827 0.16261 0.16708 0.18735 0.19127 0.20207 0.20333 0.20985 0.21127 0.21798 0.22793 0.23253 0.23603 0.24496 0.24547 0.25788 0.26058 0.26415 0.26702 0.28089 0.28337 0.29081 0.29374 0.30070 0.30486 0.30514 0.31441 0.32302 0.32614 0.32871 0.33733 0.33881 0.34369 0.34862 0.35289 0.35298 0.36161 0.36330 0.36532 0.36761 0.37158 0.37405 0.38245 0.38695 0.39059 0.39519 0.40144 0.40705 0.41122 0.42240 0.43152 0.43189 0.43992 0.44629 0.45086 0.46243 0.46825 0.47019 0.48236 0.49593 0.50319 0.51483 0.51768 0.53551 0.54316 0.54402 0.57194 0.57996 0.59165 0.59534 0.59975 0.60290 0.61043 0.63488 0.64464 0.65072 0.65732 0.67367 0.68596 0.68929 0.71970 0.73146 0.74768 0.75366 0.77074 0.78000 0.78023 0.78872 0.79356 0.80809 0.83007 0.87132 0.87750 0.90202 0.91386 0.91887 0.93372 0.94679 0.95874 0.96384 0.97740 0.99256 1.00472 1.02318 1.04464 1.05174 1.05993 1.09276 1.11633 1.12328 1.13282 1.14144 1.15918 1.16137 1.16412 1.19776 1.21417 1.24249 1.27643 1.34103 1.39793 1.41530 1.43346 1.44990 1.52061 1.66996 1.79172 5.87620 5.91014 5.91682 8.85759 22.22462 22.34660 22.43908 22.47845 22.49994 22.53551 22.55252 22.56823 22.58056 22.60832 22.63846 22.64944 22.67097 22.68241 22.68822 22.74427 22.74548 22.76652 22.76985 31.55134 41.52715 41.56714 217.76466</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">Cl O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.004743 -0.159206 -0.215771 -0.011671 0.278575 0.302581 0.233693 -0.249002 -0.118528 -0.356572 0.156905 0.471603 -0.394371 -0.398815 -0.038432 -0.285038 -0.335098 -0.213687 -0.212397 -0.415394 -0.234928 -0.234315 -0.245235 0.315897 0.283181 0.282724 0.320429 0.250336 0.241059 0.240292 0.245449 0.239102 0.261375</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.004743 -0.159206 -0.215771 -0.011671 0.278575 0.302581 0.233693 -0.249002 -0.118528 -0.040676 0.156905 0.471603 -0.111190 -0.116091 -0.038432 0.035392 -0.084762 0.027373 0.027895 -0.169945 -0.234928 0.004787 0.016141</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">3.23254783e-01 -1.68655794e+00 6.58814523e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="2.511858"
                        y3="-0.86834"
                        z3="2.361386"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.482877"
                        y3="0.92665"
                        z3="-2.040987"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.169235"
                        y3="-0.443073"
                        z3="0.910946"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.869658"
                        y3="-0.033605"
                        z3="0.479873"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.546989"
                        y3="0.487737"
                        z3="-0.800339"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.461961"
                        y3="-0.037753"
                        z3="0.271554"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.606975"
                        y3="-0.381627"
                        z3="1.201007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.060505"
                        y3="0.510888"
                        z3="-0.990719"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.170948"
                        y3="-0.263786"
                        z3="0.699159"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.144496"
                        y3="-0.061097"
                        z3="0.088833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.786758"
                        y3="0.225418"
                        z3="-0.848823"/>
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                        id="a13"
                        x3="5.206424"
                        y3="-0.158488"
                        z3="0.901629"/>
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                        id="a14"
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                        y3="0.89859"
                        z3="-1.694048"/>
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                        id="a15"
                        x3="-3.460885"
                        y3="-0.308784"
                        z3="0.466883"/>
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                        id="a16"
                        x3="-1.3759"
                        y3="0.478704"
                        z3="-1.22843"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.685378"
                        y3="0.614617"
                        z3="-1.679723"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.223048"
                        y3="0.25292"
                        z3="0.007098"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.900205"
                        y3="0.77557"
                        z3="-1.276079"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.150166"
                        y3="0.342257"
                        z3="-1.259352"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.559201"
                        y3="-0.70272"
                        z3="1.312684"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.177476"
                        y3="-0.054883"
                        z3="-0.400447"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.883673"
                        y3="-0.581825"
                        z3="0.896537"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.094342"
                        y3="-0.688051"
                        z3="1.712895"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.44034"
                        y3="-0.561962"
                        z3="1.891761"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.290913"
                        y3="1.298891"
                        z3="-2.678102"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.516733"
                        y3="0.767585"
                        z3="-1.840993"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.887589"
                        y3="1.02144"
                        z3="-2.677117"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.274558"
                        y3="0.169868"
                        z3="0.302649"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.708894"
                        y3="1.085902"
                        z3="-1.946632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.377749"
                        y3="0.745812"
                        z3="-2.252362"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-7.22398"
                        y3="0.032479"
                        z3="-0.71012"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.695184"
                        y3="-0.889615"
                        z3="1.562187"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.6617999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H10ClNO2/c20-16-7-3-4-11-8-9-12(21-17(11)16)10-15-18(22)13-5-1-2-6-14(13)19(15)23/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,22,20,13,14,23,17,16,10,12,11,5,6,7,21,15,8,9,1,4,2,3/E:(1,2)(5,6)(13,14)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:33ClO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;;s2s5s7;s3s6s7;s7;s4s10;;s5;s6;s4s12;s11;s12s16;s13;s14s18;s12;s1s15;s20;s21s22;s10;s13;s14;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
