<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240375</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jan-2018</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="-4.66831"
                        y3="-3.43509"
                        z3="-0.6457"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.64674"
                        y3="3.78336"
                        z3="0.92262"/>
                  <atom elementType="F"
                        id="a3"
                        x3="6.92725"
                        y3="0.40955"
                        z3="0.28017"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.63667"
                        y3="-0.00432"
                        z3="-0.02123"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.99535"
                        y3="0.54446"
                        z3="0.37385"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.12097"
                        y3="1.36943"
                        z3="0.95812"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.52619"
                        y3="-0.53824"
                        z3="-0.3923"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.24613"
                        y3="-0.17557"
                        z3="-0.13542"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35725"
                        y3="0.6604"
                        z3="0.45653"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.98798"
                        y3="-0.47061"
                        z3="-0.34409"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.36402"
                        y3="0.73819"
                        z3="0.51086"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5862"
                        y3="-0.9808"
                        z3="-0.5947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.21919"
                        y3="1.14247"
                        z3="0.70664"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.66292"
                        y3="-1.42564"
                        z3="-1.02022"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.71855"
                        y3="-1.24802"
                        z3="-0.89359"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.73525"
                        y3="-2.21424"
                        z3="0.32041"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.23588"
                        y3="2.40317"
                        z3="-0.18302"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.68494"
                        y3="0.9757"
                        z3="0.68013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.95794"
                        y3="-1.28068"
                        z3="-0.91711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.31462"
                        y3="-0.97719"
                        z3="-0.70185"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.63674"
                        y3="0.12882"
                        z3="0.08104"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.50096"
                        y3="-1.95498"
                        z3="1.59836"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.26883"
                        y3="2.37293"
                        z3="-1.28682"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.08177"
                        y3="2.42183"
                        z3="0.6164"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.08158"
                        y3="1.39708"
                        z3="2.06419"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.74204"
                        y3="1.56324"
                        z3="1.10596"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.23394"
                        y3="-1.29849"
                        z3="-1.60786"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.57758"
                        y3="-0.50053"
                        z3="-0.75807"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.63311"
                        y3="1.33942"
                        z3="1.63847"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.25102"
                        y3="0.89866"
                        z3="1.0473"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.05151"
                        y3="-2.25594"
                        z3="-1.60899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.37886"
                        y3="-1.94666"
                        z3="-1.40055"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.74207"
                        y3="-2.6790"
                        z3="0.53099"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.21833"
                        y3="2.62227"
                        z3="-0.5868"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.68227"
                        y3="-2.13966"
                        z3="-1.52516"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.98399"
                        y3="1.82845"
                        z3="1.28368"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.09055"
                        y3="-1.60038"
                        z3="-1.14266"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.50201"
                        y3="-1.54406"
                        z3="1.41259"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.96202"
                        y3="-1.25168"
                        z3="2.24844"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.64488"
                        y3="-2.88112"
                        z3="2.17502"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.28615"
                        y3="2.21173"
                        z3="-0.90656"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.04986"
                        y3="1.57724"
                        z3="-2.01281"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.28941"
                        y3="3.32141"
                        z3="-1.84423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
               </bondArray>
               <formula concise="C19H20Cl2FN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.1144031999998</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/C19H20Cl2FN/c1-12(20)10-23(11-13(2)21)17-4-6-19-15(9-17)7-14-8-16(22)3-5-18(14)19/h3-6,8-9,12-13H,7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,15,19,14,6,18,11,12,13,16,17,9,5,21,8,10,7,1,2,3,4/E:(1,2)(10,11)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClClFNC3CC3C3C3C3C3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6;s7s9;s5s8;s4;s4;s7;s8s14;s1s12;s2s13;s9;s10;s19;s3s18s20;s16;s17;s6;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s18;s20;s22;s22;s22;s23;s23;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-17245.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=000240375.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">000240375</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 35 19 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 18.9984033 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 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="43">3 3 1 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">16 17 21 8 12 13 6 7 11 9 24 25 10 14 11 15 10 18 19 26 16 27 28 17 29 30 15 31 32 22 33 23 34 21 36 20 35 21 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.8151 1.8155 1.3356 1.4057 1.4778 1.4779 1.5129 1.4286 1.3799 1.5109 1.1072 1.1071 1.4641 1.3882 1.425 1.4154 1.4341 1.3828 1.3876 1.0852 1.5431 1.1187 1.1136 1.5431 1.1183 1.1136 1.3986 1.0895 1.0868 1.5122 1.1166 1.512 1.1164 1.4078 1.0867 1.4068 1.0879 1.3928 1.0885 1.0979 1.099 1.1004 1.098 1.0992 1.1003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">8 8 12 6 6 7 5 5 5 9 9 24 5 5 10 4 4 11 6 6 10 7 7 9 5 5 8 4 4 4 16 16 27 4 4 4 17 17 29 7 7 15 8 8 14 1 1 1 12 12 22 2 2 2 13 13 23 9 9 21 10 10 20 19 19 21 3 3 18 16 16 16 38 38 39 17 17 17 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">12 13 13 7 11 11 9 24 25 24 25 25 10 14 14 11 15 15 10 18 18 9 19 19 8 26 26 16 27 28 27 28 28 17 29 30 29 30 30 15 31 31 14 32 32 12 22 33 22 33 33 13 23 34 23 34 34 21 36 36 20 35 35 21 37 37 18 20 20 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">121.5724 121.6303 116.7803 110.114 128.1718 121.7142 102.9845 111.886 111.8984 111.8748 111.8702 106.4603 108.5608 119.7341 131.705 119.8264 120.3013 119.8718 110.1669 128.6791 121.154 108.1738 131.0973 120.7289 118.3418 120.2859 121.3697 111.1063 109.6794 110.1181 109.9078 110.2271 105.66 110.7481 109.9057 110.2413 110.0099 110.1946 105.6201 119.4802 120.6514 119.8684 120.8579 120.6971 118.4414 105.7627 107.7484 106.1209 114.397 111.0174 111.2462 105.8088 107.7682 106.1007 114.3258 111.0382 111.2564 116.3051 122.2056 121.4893 119.0126 120.9726 120.0148 118.7084 120.1323 121.1593 117.6038 118.3053 124.0909 112.511 111.1809 111.3949 107.9205 106.5234 107.0228 112.5252 111.1343 111.4286 107.8818 106.5391 107.0455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 24 24 25 25 5 5 14 14 5 5 10 10 4 4 15 15 4 4 11 11 6 6 18 18 6 6 10 10 7 7 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 7 7 31 31 1 1 1 12 12 12 33 33 33 2 2 2 13 13 13 34 34 34 9 9 36 36 10 10 35 35 19 19 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">11 15 11 15 16 27 28 16 27 28 17 29 30 17 29 30 9 24 25 9 24 25 10 14 10 14 8 26 8 26 10 18 10 18 10 18 9 19 9 19 15 31 15 31 5 26 5 26 14 32 14 32 7 19 7 19 21 36 21 36 20 35 20 35 1 22 33 1 22 33 1 22 33 2 23 34 2 23 34 2 23 34 8 32 8 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 3 20 3 20 21 37 21 37 3 18 3 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-175.6326 4.6211 2.8206 -176.9257 79.6941 -42.0203 -157.8888 -98.8306 139.455 23.5865 81.1577 -40.6008 -156.6244 -100.3185 137.923 21.8994 0.0045 120.3148 -120.3066 179.9902 -59.6995 59.6791 -0.0045 179.9827 -179.9913 -0.004 -179.9693 -0.5465 0.0149 179.4377 -0.0029 -179.997 -120.3208 59.685 120.3275 -59.6666 0.0026 179.9969 -179.9826 0.0117 -0.0352 179.939 179.9486 -0.0772 -179.7344 0.8494 0.013 -179.4033 179.6935 0.3886 -0.0527 -179.3575 0.0003 -179.9947 179.995 0.0 179.9938 -0.0122 0.0003 179.9942 -179.9934 0.0054 0.0003 179.9991 -169.7334 71.8531 -55.0547 -48.1524 -166.5659 66.5263 67.9127 -50.5008 -177.4087 -168.7527 72.8189 -54.0621 -47.0554 -165.4838 67.6351 69.0021 -49.4263 -176.3073 0.0636 179.3838 -179.9109 -0.5907 -61.2105 177.6049 58.329 56.0712 -65.1133 175.6108 -177.1389 61.6765 -57.5994 -61.0424 177.8464 58.5505 56.268 -64.8432 175.8609 -176.9636 61.9252 -57.3707 -180.0 -0.0009 0.0061 -179.9948 -0.0008 179.9994 -179.9997 0.0006 -179.9998 0.0011 0.0 -179.9991</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 17391 NPrTT= 86446 LenC2= 14276 LenP2D= 43989.</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= 286 RedAO= T EigKep= 2.45D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 8 out of a maximum of 252</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="123">0.00233 0.00262 0.00470 0.00605 0.00851 0.00889 0.00975 0.01071 0.01339 0.01514 0.01588 0.01716 0.01801 0.01905 0.01956 0.01999 0.02050 0.02090 0.02095 0.02138 0.02163 0.02172 0.02178 0.02196 0.02515 0.02647 0.03324 0.03777 0.04790 0.04877 0.04963 0.05224 0.05278 0.05467 0.05586 0.05676 0.05716 0.05861 0.05897 0.07089 0.08506 0.09105 0.09249 0.09293 0.10240 0.10259 0.13037 0.13160 0.14590 0.15782 0.15989 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16029 0.16048 0.16170 0.16650 0.17083 0.18578 0.21645 0.22252 0.22438 0.22464 0.23019 0.23198 0.23329 0.23882 0.24459 0.24527 0.24751 0.24938 0.24956 0.24999 0.25013 0.25745 0.27637 0.28253 0.29757 0.30240 0.30406 0.30606 0.31169 0.31795 0.32025 0.32071 0.32264 0.32416 0.32481 0.32899 0.32908 0.33624 0.33640 0.33772 0.33795 0.33909 0.33913 0.34839 0.34935 0.35043 0.35072 0.35141 0.35197 0.35465 0.35585 0.35810 0.36253 0.39018 0.40147 0.41486 0.42232 0.42580 0.44166 0.45641 0.46348 0.46794 0.47742 0.48205 0.49509 0.50749</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.09029768D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00103502 0.00000047</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="242">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="242">3.62360 3.62366 2.67150 2.67673 2.78449 2.78388 2.88448 2.69571 2.64705 2.88189 2.09310 2.09303 2.78203 2.66590 2.70833 2.70799 2.70440 2.65451 2.67118 2.06773 2.92643 2.08934 2.08565 2.92706 2.08933 2.08573 2.66240 2.07091 2.06630 2.88551 2.08107 2.88545 2.08095 2.66335 2.06752 2.67262 2.06936 2.65947 2.06692 2.08687 2.09124 2.08338 2.08682 2.09096 2.08326 2.10964 2.10955 2.06400 1.91731 2.24345 2.12242 1.79547 1.95420 1.95410 1.95099 1.95091 1.86053 1.90038 2.07776 2.30505 2.11245 2.10953 2.06121 1.91943 2.25237 2.11138 1.89219 2.29069 2.10030 2.09136 2.08030 2.11152 1.95632 1.93848 1.90295 1.90784 1.89426 1.86101 1.95453 1.93910 1.90387 1.90840 1.89409 1.86095 2.09222 2.11205 2.07891 2.12138 2.10046 2.06134 1.85213 1.89643 1.80496 2.00956 1.93760 1.94842 1.85371 1.89708 1.80511 2.00745 1.93764 1.94848 2.04231 2.14397 2.09691 2.08272 2.11193 2.08854 2.07089 2.12507 2.08722 2.06134 2.06309 2.15876 1.94115 1.91062 1.93557 1.89986 1.89067 1.88472 1.94048 1.90936 1.93648 1.89963 1.89134 1.88534 -3.08861 0.05342 0.05508 -3.08607 1.36067 -0.77912 -2.82482 -1.78297 2.36043 0.31473 1.36951 -0.77017 -2.81672 -1.77004 2.37347 0.32691 -0.00154 2.09591 -2.09885 -3.13888 -1.04142 1.04700 0.00133 -3.14064 3.13901 -0.00296 -3.13918 -0.00059 0.00711 -3.13748 0.00122 -3.13938 -2.09845 1.04414 2.10073 -1.03988 -0.00052 3.14028 3.14152 -0.00086 -0.00351 3.14093 3.13760 -0.00115 3.13730 -0.00124 -0.00472 3.13993 3.13947 0.00265 -0.00170 -3.13851 -0.00049 -3.14140 3.14020 -0.00070 3.14098 -0.00065 0.00048 -3.14115 -3.14022 0.00102 0.00050 -3.14144 -3.00907 1.17572 -1.05951 -0.85200 -2.95040 1.09756 1.17137 -0.92703 3.12093 -3.00633 1.17780 -1.05575 -0.84929 -2.94835 1.10129 1.17421 -0.92485 3.12479 0.00583 -3.14043 -3.13855 -0.00163 -1.06443 3.11862 1.04078 1.00948 -1.09066 3.11469 -3.04390 1.13915 -0.93869 -1.06442 3.12018 1.04181 1.01061 -1.08798 3.11684 -3.04448 1.14012 -0.93825 3.14157 -0.00008 0.00002 3.14155 -0.00011 3.14138 -3.14136 0.00014 3.14143 -0.00010 -0.00007 3.14159</array>
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                     </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">0.000119 0.000021 0.004612 0.001035</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">-2.582254e-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="45">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">16 17 21 8 12 13 6 7 11 9 24 25 10 14 11 15 10 18 19 26 16 27 28 17 29 30 15 31 32 22 33 23 34 21 36 20 35 21 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.9175 1.9176 1.4137 1.4165 1.4735 1.4732 1.5264 1.4265 1.4008 1.525 1.1076 1.1076 1.4722 1.4107 1.4332 1.433 1.4311 1.4047 1.4135 1.0942 1.5486 1.1056 1.1037 1.5489 1.1056 1.1037 1.4089 1.0959 1.0934 1.5269 1.1013 1.5269 1.1012 1.4094 1.0941 1.4143 1.0951 1.4073 1.0938 1.1043 1.1066 1.1025 1.1043 1.1065 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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 =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">8 8 12 6 6 7 5 5 5 9 9 24 5 5 10 4 4 11 6 6 10 7 7 9 5 5 8 4 4 4 16 16 27 4 4 4 17 17 29 7 7 15 8 8 14 1 1 1 12 12 22 2 2 2 13 13 23 9 9 21 10 10 20 19 19 21 3 3 18 16 16 16 38 38 39 17 17 17 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">12 13 13 7 11 11 9 24 25 24 25 25 10 14 14 11 15 15 10 18 18 9 19 19 8 26 26 16 27 28 27 28 28 17 29 30 29 30 30 15 31 31 14 32 32 12 22 33 22 33 33 13 23 34 23 34 34 21 36 36 20 35 35 21 37 37 18 20 20 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">120.8733 120.868 118.2586 109.8538 128.54 121.6057 102.8727 111.9676 111.9615 111.7833 111.7787 106.6004 108.8837 119.0468 132.0695 121.0343 120.8673 118.0984 109.975 129.0516 120.9734 108.4147 131.2468 120.3385 119.826 119.1924 120.9814 112.0891 111.0666 109.0312 109.3112 108.5332 106.6282 111.9864 111.1022 109.0834 109.3431 108.5234 106.6248 119.8753 121.0118 119.1127 121.5461 120.3473 118.106 106.1195 108.6572 103.4167 115.1395 111.0166 111.6361 106.2095 108.6949 103.425 115.0187 111.0187 111.6396 117.0155 122.8404 120.1442 119.3313 121.0044 119.6643 118.6533 121.7575 119.5891 118.1059 118.2062 123.6879 111.2199 109.4705 110.9001 108.8542 108.3273 107.9864 111.1814 109.3983 110.9523 108.8406 108.3657 108.022</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-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 =    0.0|-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 =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="115">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">12 12 13 13 8 8 8 13 13 13 8 8 8 12 12 12 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 24 24 25 25 5 5 14 14 5 5 10 10 4 4 15 15 4 4 11 11 6 6 18 18 6 6 10 10 7 7 9 9 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 7 7 31 31 1 1 1 12 12 12 33 33 33 2 2 2 13 13 13 34 34 34 9 9 36 36 10 10 35 35 19 19 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">11 15 11 15 16 27 28 16 27 28 17 29 30 17 29 30 9 24 25 9 24 25 10 14 10 14 8 26 8 26 10 18 10 18 10 18 9 19 9 19 15 31 15 31 5 26 5 26 14 32 14 32 7 19 7 19 21 36 21 36 20 35 20 35 1 22 33 1 22 33 1 22 33 2 23 34 2 23 34 2 23 34 8 32 8 32 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 3 20 3 20 21 37 21 37 3 18 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-176.9642 3.061 3.156 -176.8187 77.9608 -44.6401 -161.8503 -102.1564 135.2427 18.0325 78.467 -44.1275 -161.3864 -101.4158 135.9897 18.7308 -0.0885 120.0868 -120.2553 -179.8445 -59.6692 59.9887 0.0762 -179.9457 179.8521 -0.1698 -179.8619 -0.0335 0.4075 -179.7641 0.07 -179.8732 -120.2322 59.8246 120.3627 -59.5805 -0.0299 179.9248 179.9958 -0.0494 -0.2011 179.9618 179.7711 -0.0661 179.7543 -0.071 -0.2703 179.9045 179.8784 0.1521 -0.0971 -179.8234 -0.0282 -179.9888 179.9204 -0.0402 179.9651 -0.0372 0.0274 -179.9748 -179.9214 0.0584 0.0289 -179.9913 -172.4071 67.3635 -60.7055 -48.8159 -169.0452 62.8858 67.1144 -53.1149 178.8161 -172.2498 67.4829 -60.4898 -48.6608 -168.9281 63.0992 67.2775 -52.9898 179.0375 0.3343 -179.9336 -179.8255 -0.0933 -60.9874 178.6838 59.6325 57.8387 -62.4901 178.4586 -174.4028 65.2684 -53.7829 -60.9868 178.773 59.6912 57.9038 -62.3365 178.5818 -174.4359 65.3238 -53.7579 179.9989 -0.0047 0.0011 179.9975 -0.0064 179.988 -179.9865 0.0079 179.9906 -0.0058 -0.004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.668305"
                                 y3="-3.435091"
                                 z3="-0.645697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.646743"
                                 y3="3.783357"
                                 z3="0.922621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.927246"
                                 y3="0.409548"
                                 z3="0.280169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.63667"
                                 y3="-0.004321"
                                 z3="-0.021233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.995346"
                                 y3="0.544462"
                                 z3="0.373851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.120972"
                                 y3="1.369433"
                                 z3="0.958117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.52619"
                                 y3="-0.538239"
                                 z3="-0.392297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.246128"
                                 y3="-0.17557"
                                 z3="-0.13542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.357251"
                                 y3="0.660401"
                                 z3="0.456532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.987975"
                                 y3="-0.470608"
                                 z3="-0.344091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.364021"
                                 y3="0.738193"
                                 z3="0.510864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.586204"
                                 y3="-0.980797"
                                 z3="-0.594701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.219191"
                                 y3="1.142466"
                                 z3="0.706642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.662924"
                                 y3="-1.425642"
                                 z3="-1.020222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.718552"
                                 y3="-1.248022"
                                 z3="-0.893591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.735248"
                                 y3="-2.214236"
                                 z3="0.320407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.235877"
                                 y3="2.403171"
                                 z3="-0.183018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.684939"
                                 y3="0.975696"
                                 z3="0.680133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.957936"
                                 y3="-1.280676"
                                 z3="-0.917114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.314623"
                                 y3="-0.977189"
                                 z3="-0.701854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.636741"
                                 y3="0.128817"
                                 z3="0.081043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.500961"
                                 y3="-1.954984"
                                 z3="1.598355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.268832"
                                 y3="2.37293"
                                 z3="-1.286817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.081766"
                                 y3="2.421826"
                                 z3="0.616397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.081582"
                                 y3="1.397083"
                                 z3="2.064185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.742035"
                                 y3="1.563241"
                                 z3="1.105958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.233939"
                                 y3="-1.298493"
                                 z3="-1.60786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.577582"
                                 y3="-0.500533"
                                 z3="-0.758073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.633111"
                                 y3="1.339423"
                                 z3="1.638466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.25102"
                                 y3="0.898659"
                                 z3="1.047299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.051513"
                                 y3="-2.255941"
                                 z3="-1.608986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.378855"
                                 y3="-1.946663"
                                 z3="-1.400554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.742071"
                                 y3="-2.678997"
                                 z3="0.530993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.218327"
                                 y3="2.622265"
                                 z3="-0.586802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.682267"
                                 y3="-2.139661"
                                 z3="-1.525157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.983987"
                                 y3="1.828447"
                                 z3="1.283675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.090554"
                                 y3="-1.600381"
                                 z3="-1.142664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.502012"
                                 y3="-1.544057"
                                 z3="1.412591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.962023"
                                 y3="-1.251683"
                                 z3="2.248439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.644879"
                                 y3="-2.881116"
                                 z3="2.175015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.286152"
                                 y3="2.211734"
                                 z3="-0.906561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.049865"
                                 y3="1.577239"
                                 z3="-2.012812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.289409"
                                 y3="3.32141"
                                 z3="-1.844228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                        </bondArray>
                        <formula concise="C19H20Cl2FN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.1144031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20Cl2FN/c1-12(20)10-23(11-13(2)21)17-4-6-19-15(9-17)7-14-8-16(22)3-5-18(14)19/h3-6,8-9,12-13H,7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,15,19,14,6,18,11,12,13,16,17,9,5,21,8,10,7,1,2,3,4/E:(1,2)(10,11)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClClFNC3CC3C3C3C3C3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6;s7s9;s5s8;s4;s4;s7;s8s14;s1s12;s2s13;s9;s10;s19;s3s18s20;s16;s17;s6;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 7.457158 0.000000 12.251338 11.117759 0.000000 4.035800 4.032073 9.577610 0.000000 6.996661 5.686878 5.934174 3.694427 0.000000 8.470534 6.252585 4.947854 5.047919 1.512937 0.000000 6.843079 6.867637 5.524664 4.213331 1.428643 2.411762 0.000000 4.753541 4.749264 8.204823 1.405693 2.408736 3.862670 2.807715 0.000000 9.077308 7.682840 3.583140 6.049562 2.366194 1.510861 2.347346 4.715968 0.000000 8.215701 7.982497 4.084389 5.653167 2.348697 2.415200 1.464142 4.249496 1.434065 0.000000 6.105800 4.496535 7.302315 2.449365 1.379921 2.602631 2.453136 1.425047 3.722482 3.664427 0.000000 2.682742 5.000309 10.641010 1.477831 4.924948 6.364486 5.135504 2.516999 7.211809 6.598707 3.815713 0.000000 4.988264 2.683981 10.181809 1.477922 4.269740 5.350897 5.152774 2.517790 6.598828 6.498843 2.890287 2.517228 0.000000 5.709655 7.034312 6.655875 3.729002 2.436238 3.721851 1.388165 2.447455 3.713728 2.602903 2.842714 4.293489 4.964681 0.000000 4.521645 6.098172 7.910972 2.446830 2.785113 4.282848 2.407063 1.415384 4.698625 3.826835 2.458299 2.895544 3.811610 1.398592 0.000000 1.815059 6.028401 10.980648 2.491449 5.476476 6.895264 5.567732 3.249562 7.654124 6.977358 4.485341 1.543052 3.418032 4.665092 3.392317 0.000000 6.029198 1.815533 10.367167 2.486210 4.654906 5.573745 5.601158 3.257495 6.849497 6.857178 3.391339 3.426872 1.543098 5.528234 4.491442 4.671537 0.000000 10.425739 8.795379 2.347006 7.420128 3.727314 2.608875 3.663305 6.096564 1.382810 2.453674 5.057376 8.594468 7.905934 4.983396 6.051384 9.011361 8.094569 0.000000 8.895347 9.319882 3.620379 6.776468 3.711423 3.730148 2.596158 5.377229 2.452653 1.387584 4.979384 7.556979 7.747216 3.299811 4.676661 7.847807 8.115453 2.858487 0.000000 10.281210 10.276565 2.342640 8.039451 4.704117 4.296690 3.826320 6.633769 2.802653 2.407885 6.054768 8.901473 8.905211 4.684098 6.042294 9.191054 9.209076 2.473894 1.406784 0.000000 10.928109 10.012342 1.335614 8.275114 4.669159 3.830015 4.191139 6.892996 2.370580 2.748820 6.046919 9.314000 8.935681 5.326160 6.575359 9.663404 9.163284 1.407849 2.408604 1.392816 0.000000 2.693416 5.840793 11.744469 3.147020 6.160847 7.437180 6.503569 4.094658 8.360353 7.877857 5.054712 2.568135 3.468758 5.814022 4.584344 1.512177 4.875166 9.685700 8.850718 10.128807 10.460280 0.000000 5.856938 2.694052 11.474427 3.149123 5.814867 6.846629 6.546553 4.117925 8.008069 7.850840 4.599084 3.491775 2.567035 6.230766 5.086296 4.889782 1.512046 9.273142 9.009175 10.168977 10.248291 5.206625 0.000000 9.025509 5.896046 5.257470 5.343819 2.182575 1.107177 3.176179 4.287957 2.180605 3.179611 2.971133 6.720899 5.453902 4.415274 4.856916 7.444349 5.377429 2.978567 4.424951 4.872623 4.264076 7.965739 6.629835 0.000000 8.732373 6.309610 5.257223 5.345541 2.182682 1.107114 3.176198 4.287791 2.180500 3.179561 2.971181 6.696849 5.477768 4.415193 4.856518 7.065260 5.859821 2.978361 4.424844 4.872442 4.263860 7.401569 7.246327 1.773750 0.000000 6.592967 3.660581 7.799411 2.705079 2.142985 2.873365 3.435961 2.195129 4.247472 4.489116 1.085235 4.177759 2.544171 3.927846 3.449920 4.883211 2.930220 5.475270 5.854094 6.812127 6.617916 5.172029 4.338118 2.991770 2.986406 0.000000 2.747401 5.692007 10.475292 2.132838 5.021007 6.509773 4.971359 2.716694 7.179329 6.402712 4.107738 1.118710 3.363840 3.942972 2.615320 2.192740 3.966421 8.550759 7.224992 8.602441 9.142132 3.509436 3.827978 6.858922 7.000343 4.665181 0.000000 2.938110 4.694987 11.587375 2.134549 5.781937 7.163289 6.114838 3.404686 8.110771 7.576934 4.571514 1.113631 2.586515 5.327988 3.933093 2.193040 3.249978 9.489045 8.572572 9.903842 10.268037 2.770208 2.937973 7.401099 7.477336 4.737636 1.778835 0.000000 5.670573 2.740930 9.701034 2.135477 3.923890 4.802612 4.994937 2.713963 6.143491 6.229234 2.604176 3.358399 1.118292 5.057475 4.095329 3.947211 2.193785 7.389490 7.539085 8.602922 8.501858 3.787293 3.507278 4.944319 4.734226 1.977328 4.225900 3.593022 0.000000 4.671376 2.949945 11.215228 2.136179 5.301259 6.389982 6.124808 3.403258 7.634891 7.497593 3.927120 2.582731 1.113625 5.815829 4.566577 3.237979 2.192659 8.943831 8.717533 9.903528 9.964644 2.917090 2.760777 6.527625 6.433065 3.571846 3.593299 2.307325 1.778027 0.000000 5.919007 8.059514 6.722944 4.603634 3.431771 4.569146 2.157812 3.431981 4.252980 2.921859 3.932218 4.915606 5.928762 1.089514 2.158893 5.161141 6.490179 5.374507 3.142789 4.542268 5.437608 6.419313 7.059484 5.281596 5.281838 5.017359 4.391105 5.957535 6.086792 6.717455 0.000000 3.688592 6.585863 8.795901 2.693941 3.871827 5.367365 3.382237 2.180585 5.716314 4.729065 3.448457 2.540607 4.167713 2.141256 1.086789 2.930169 4.883849 7.045498 5.399870 6.799317 7.464672 4.329096 5.198441 5.926861 5.929560 4.359767 1.975965 3.568743 4.648350 4.726222 2.458818 0.000000 2.380474 6.537111 10.153704 2.733122 4.937982 6.342035 4.863472 2.991504 6.954053 6.202917 4.163258 2.205364 3.855136 3.946031 2.858629 1.116580 5.155782 8.278859 6.995885 8.326246 8.848207 2.181089 5.581881 7.021046 6.498672 4.725179 2.592763 3.126739 4.169660 3.917030 4.376045 2.474984 0.000000 6.534326 2.380518 9.449299 2.719160 3.945607 4.773456 4.903879 2.996130 6.002044 6.060557 2.862350 3.853986 2.205568 4.987485 4.162039 5.149351 1.116446 7.209119 7.313568 8.349529 8.268337 5.562062 2.181000 4.469750 5.197886 2.483225 4.176885 3.917561 2.601835 3.126171 5.961007 4.716143 5.443083 0.000000 8.496096 9.735920 4.504171 6.837429 4.246209 4.573624 2.914891 5.484350 3.445733 2.159328 5.366551 7.418853 7.961370 3.143440 4.534435 7.644030 8.384472 3.946404 1.087918 2.166508 3.397917 8.761030 9.145505 5.287251 5.287166 6.341033 6.967662 8.455783 7.873788 8.876146 2.634657 5.066333 6.766887 7.640253 0.000000 11.162170 8.856722 2.607020 7.945831 4.287850 2.917797 4.512920 6.696585 2.166741 3.452440 5.512448 9.212400 8.252010 5.879509 6.835503 9.658997 8.369448 1.086682 3.944984 3.453004 2.182007 10.216536 9.618656 3.036486 3.036318 5.734915 9.255973 10.050696 7.641021 9.284704 6.365066 7.870343 8.976389 7.483459 5.032881 0.000000 10.925483 11.316580 2.600831 8.942564 5.732479 5.384297 4.746010 7.541321 3.890952 3.397073 7.061489 9.712044 9.880005 5.431822 6.822765 9.953079 10.194688 3.454637 2.168212 1.088463 2.166456 10.946192 11.096164 5.944983 5.944790 7.858058 9.340970 10.731575 9.616624 10.862288 5.102857 7.481877 9.054270 9.336874 2.497393 4.343786 0.000000 2.916784 5.662458 12.632712 3.554831 6.903373 8.173424 7.325634 4.730924 9.179337 8.736023 5.693920 2.831396 3.595420 6.628653 5.318609 2.182535 4.823064 10.519488 9.746154 11.035933 11.342105 1.097940 4.914298 8.595106 8.160011 5.692689 3.785179 2.579786 4.073827 2.768624 7.251579 5.007624 3.111684 5.669074 9.661060 11.015742 11.870977 0.000000 3.693525 5.216208 11.189725 2.909275 5.596045 6.748186 6.132126 3.770529 7.774237 7.458804 4.463675 2.880636 2.942938 5.666087 4.515802 2.166851 4.449408 9.065912 8.529204 9.738364 9.936783 1.098952 5.072473 7.258486 6.601142 4.426893 3.924709 3.159470 2.975215 2.479965 6.404983 4.524478 2.544627 5.107498 8.571097 9.510471 10.614870 1.776426 0.000000 2.874692 6.854193 12.179203 4.139125 6.840388 8.082373 7.082532 4.920325 8.917938 8.391478 5.847610 3.521836 4.514191 6.364017 5.243985 2.170652 5.955610 10.205644 9.280684 10.540066 10.915866 1.100441 6.303229 8.706218 7.972487 6.010606 4.336541 3.778189 4.706171 3.964034 6.867197 4.932019 2.522764 6.618383 9.142340 10.755907 11.309147 1.761730 1.768258 0.000000 5.686512 2.916088 12.402552 3.565734 6.623931 7.684529 7.364430 4.755594 8.886679 8.716221 5.329896 3.630335 2.831622 6.973875 5.730013 4.847676 2.182611 10.171924 9.881812 11.071927 11.163489 4.924700 1.097961 7.526603 7.985768 5.011963 4.126147 2.807225 3.778454 2.571621 7.785854 5.727413 5.697206 3.111645 9.987484 10.508082 12.000725 4.419392 4.868532 5.987025 0.000000 5.232105 3.694081 11.274672 2.909440 5.675997 6.851922 6.180106 3.802352 7.861528 7.517280 4.545150 2.961346 2.876539 5.675642 4.509146 4.462979 2.166307 9.160273 8.572812 9.794761 10.015612 5.071549 1.099154 6.724802 7.365392 4.546280 3.016547 2.483947 3.923720 3.140894 6.393778 4.463971 5.128042 2.545607 8.592963 9.619793 10.662201 4.856398 5.115543 6.145638 1.776170 0.000000 6.872434 2.877823 11.781568 4.137069 6.368669 7.263356 7.129249 4.940694 8.416999 8.342070 5.256248 4.534843 3.521378 6.909348 5.876601 5.969599 2.170878 9.613204 9.489860 10.583969 10.603196 6.303687 1.100338 6.888817 7.718047 4.937471 4.744828 3.983720 4.335984 3.772549 7.725777 6.034962 6.636325 2.521766 9.668129 9.899929 11.509120 5.979134 6.145753 7.399460 1.761845 1.768597 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3140800 0.0969337 0.0781070</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-9.96906 -9.96828 -9.95486 -9.95418 -9.95409 -9.91590 -9.91319 -9.91140 -9.90837 -9.90765 -9.90749 -9.90716 -9.90563 -9.90533 -9.90502 -9.90290 -9.90243 -9.90173 -9.17275 -9.17207 -6.99781 -6.99715 -6.98487 -6.98473 -6.98419 -6.98403 -1.13182 -0.88617 -0.81636 -0.80787 -0.80048 -0.77561 -0.73472 -0.70713 -0.70065 -0.68682 -0.68299 -0.66283 -0.65765 -0.63328 -0.61410 -0.57780 -0.55444 -0.54835 -0.54099 -0.53178 -0.51607 -0.48301 -0.47842 -0.47064 -0.44822 -0.44464 -0.44113 -0.43463 -0.41447 -0.41146 -0.40871 -0.40189 -0.39997 -0.39976 -0.39928 -0.38645 -0.38353 -0.37691 -0.36961 -0.35562 -0.35362 -0.34719 -0.33677 -0.33538 -0.33411 -0.33049 -0.32924 -0.32849 -0.31885 -0.31561 -0.29773 -0.29276 -0.27279 -0.26260 -0.26027 -0.25958 -0.25840 -0.23461 -0.22530 -0.21671 -0.16650</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.05360 -0.04619 -0.03108 -0.00905 -0.00149 0.01176 0.06171 0.06494 0.07307 0.07622 0.07716 0.08543 0.08933 0.09551 0.09917 0.10130 0.10538 0.12008 0.12086 0.12671 0.12933 0.13107 0.14342 0.14441 0.14515 0.15702 0.16371 0.16476 0.16747 0.17580 0.18231 0.18555 0.18935 0.19336 0.19615 0.20646 0.21086 0.21739 0.21908 0.24004 0.24211 0.24521 0.24986 0.25564 0.25894 0.26803 0.27280 0.27706 0.28091 0.28566 0.28999 0.29724 0.30596 0.31392 0.31529 0.32048 0.32488 0.33372 0.33703 0.34470 0.34812 0.35183 0.35478 0.35797 0.36806 0.37054 0.37787 0.37944 0.39104 0.39272 0.39843 0.40149 0.40462 0.41167 0.41483 0.42356 0.42885 0.43389 0.43932 0.44182 0.44828 0.45131 0.46076 0.46987 0.48805 0.49626 0.51132 0.51473 0.52080 0.52956 0.53508 0.53980 0.55127 0.55874 0.57349 0.58296 0.58459 0.61574 0.62527 0.62722 0.63992 0.65323 0.66048 0.68045 0.70045 0.70909 0.71928 0.72321 0.72765 0.73303 0.74160 0.76915 0.78249 0.79122 0.80162 0.83352 0.84222 0.85350 0.87121 0.90663 0.91319 0.91676 0.92342 0.93390 0.93741 0.95894 0.96045 0.97138 0.98002 0.98427 0.98940 1.00156 1.02242 1.05304 1.06018 1.07831 1.08875 1.09236 1.09763 1.11685 1.12649 1.12914 1.13377 1.13627 1.15099 1.16407 1.16723 1.18556 1.21250 1.22227 1.23216 1.23991 1.26949 1.28713 1.29437 1.31452 1.39650 1.42334 1.46043 1.48331 1.49023 1.57670 1.95478 5.90284 5.90575 5.91319 5.91589 5.92511 5.92592 8.72321 8.72763 22.27249 22.43587 22.46462 22.46666 22.52418 22.57568 22.57689 22.60271 22.61211 22.62317 22.62936 22.64263 22.64919 22.67815 22.72040 22.74410 22.77994 22.80826 22.84069 31.56059 53.00317 217.60899 217.61486</array>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0798 -1.7712 -0.2827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.2509 -1.1153 10.3662 -4.0798 -1.7712 -0.2827</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.9378 -15.4940 2.1067 151.9139 -2.0385 -10.8383 65.3685 -5.7729 -11.8834 49.4615</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13596.3827 -3727.7127 -764.5733 -391.8426 -99.4275 -66.5938 -295.3281 68.9758 -237.6555 -2861.4229 -2151.1818 -676.4618 -117.9175 23.3834 -18.5856</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">
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                           </atom>
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                                 id="a40"
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                                 y3="-3.006748"
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                           </atom>
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                                 id="a41"
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                                 z3="-2.05201">
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                                 id="a43"
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                                 z3="-1.926019">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H20Cl2FN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.1144031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20Cl2FN/c1-12(20)10-23(11-13(2)21)17-4-6-19-15(9-17)7-14-8-16(22)3-5-18(14)19/h3-6,8-9,12-13H,7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,15,19,14,6,18,11,12,13,16,17,9,5,21,8,10,7,1,2,3,4/E:(1,2)(10,11)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClClFNC3CC3C3C3C3C3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6;s7s9;s5s8;s4;s4;s7;s8s14;s1s12;s2s13;s9;s10;s19;s3s18s20;s16;s17;s6;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.209041 1.413696 8.384063 4.718648 3.871346 4.232746 6.990489 2.399608 2.781545 6.117621 9.403778 9.028162 5.389047 6.649240 9.735421 9.216958 1.409385 2.426847 1.407329 0.000000 2.807458 6.010756 11.816272 3.145195 6.144084 7.437960 6.464203 4.052780 8.345427 7.840108 5.043255 2.595926 3.545153 5.742604 4.517557 1.526946 4.990012 9.690118 8.817304 10.104902 10.456000 0.000000 5.984411 2.808110 11.508038 3.142382 5.752127 6.782573 6.486952 4.057304 7.947822 7.788823 4.532824 3.529499 2.594440 6.172017 5.042701 4.977767 1.526917 9.231185 8.968705 10.131029 10.210724 5.403562 0.000000 9.194729 6.047262 5.363221 5.410801 2.195818 1.107619 3.181011 4.337615 2.192308 3.184394 3.005773 6.771671 5.508673 4.438308 4.890224 7.507023 5.380311 3.013021 4.453072 4.910866 4.301836 7.987291 6.554051 0.000000 8.926599 6.438391 5.361554 5.409769 2.195714 1.107583 3.182024 4.337273 2.192223 3.185174 3.007464 6.752256 5.530493 4.439597 4.889645 7.140549 5.857467 3.011561 4.453621 4.910586 4.300726 7.406177 7.199458 1.776099 0.000000 6.756535 3.780092 7.935535 2.740587 2.157437 2.895345 3.450046 2.205848 4.280871 4.512873 1.094197 4.208033 2.573315 3.939722 3.462062 4.949777 2.899529 5.533069 5.903274 6.871583 6.680391 5.208138 4.278813 3.011341 3.014379 0.000000 2.817228 5.779551 10.677144 2.136537 5.082833 6.580642 5.055713 2.739685 7.266741 6.495571 4.134893 1.105633 3.353529 4.013668 2.676179 2.180143 3.977930 8.659482 7.342125 8.725759 9.266415 3.521385 3.782034 6.918008 7.073174 4.691951 0.000000 2.983759 4.783154 11.758126 2.109471 5.819357 7.210037 6.165202 3.395896 8.170335 7.635834 4.580506 1.103679 2.569602 5.361328 3.955306 2.168593 3.313552 9.571139 8.655300 9.994091 10.361108 2.786067 3.057009 7.453821 7.515495 4.752473 1.771698 0.000000 5.791120 2.818833 9.915162 2.136691 4.012364 4.905550 5.076181 2.737011 6.254550 6.324643 2.674036 3.357547 1.105623 5.114153 4.132919 3.994193 2.180839 7.526115 7.656086 8.733605 8.640833 3.806358 3.520525 5.053664 4.835521 2.065725 4.222792 3.542497 0.000000 4.788216 2.987574 11.395912 2.109889 5.353204 6.456603 6.174775 3.395201 7.709372 7.559218 3.956910 2.572464 1.103722 5.842033 4.578360 3.324011 2.168787 9.044033 8.800421 9.998450 10.068126 3.075501 2.783003 6.588536 6.513292 3.617052 3.542425 2.231142 1.771686 0.000000 5.999986 8.220163 6.872163 4.642262 3.449336 4.604520 2.187267 3.462986 4.293267 2.965735 3.941551 4.930791 5.955878 1.095877 2.165240 5.121681 6.517949 5.432238 3.201634 4.608800 5.510983 6.325979 7.000612 5.314586 5.316375 5.035530 4.458661 5.987382 6.141240 6.738460 0.000000 3.764306 6.740463 8.947820 2.725803 3.898492 5.407991 3.418468 2.198283 5.761263 4.772147 3.457288 2.555729 4.193129 2.152224 1.093441 2.874341 4.932137 7.109606 5.458581 6.865773 7.538998 4.251598 5.187696 5.968605 5.968166 4.382682 2.056739 3.601719 4.680459 4.737423 2.457195 0.000000 2.422732 6.745599 10.334550 2.790281 5.023817 6.458871 4.908238 3.029471 7.047668 6.257198 4.249797 2.198673 3.967714 3.918023 2.816487 1.101253 5.253233 8.394441 7.040326 8.390342 8.948424 2.187312 5.642395 7.133265 6.649272 4.860404 2.549528 3.093043 4.306449 4.056073 4.299806 2.348075 0.000000 6.731862 2.422840 9.560250 2.786845 3.938745 4.735354 4.943837 3.031440 6.005255 6.095211 2.832627 3.956395 2.198946 5.060130 4.247127 5.250304 1.101190 7.227333 7.389292 8.419815 8.314040 5.652463 2.187283 4.425812 5.128318 2.376329 4.284999 4.043369 2.551697 3.093222 6.052093 4.841477 5.561022 0.000000 8.645336 9.940487 4.592669 6.933693 4.283832 4.610075 2.953014 5.570145 3.466638 2.189033 5.418902 7.494710 8.041275 3.195922 4.597194 7.674583 8.447937 3.963094 1.095059 2.175396 3.421032 8.719483 9.114336 5.321052 5.321940 6.393704 7.091756 8.543803 7.988079 8.958037 2.696645 5.126519 6.783249 7.742072 0.000000 11.380673 9.053095 2.641993 8.064216 4.347870 2.970680 4.553708 6.800028 2.199346 3.476230 5.598475 9.312925 8.359171 5.941907 6.913107 9.760270 8.426621 1.094087 3.961565 3.462167 2.175338 10.250906 9.596016 3.090176 3.087832 5.812914 9.377322 10.149450 7.799986 9.408156 6.433978 7.950164 9.126845 7.499255 5.056505 0.000000 11.115722 11.533402 2.632132 9.064917 5.790237 5.431473 4.804220 7.652848 3.922225 3.445416 7.138801 9.816260 9.983327 5.512548 6.913439 10.022032 10.270003 3.458167 2.196561 1.093766 2.167263 10.934574 11.074811 5.987312 5.986995 7.929090 9.490632 10.844862 9.759323 10.972533 5.197038 7.572814 9.126659 9.430407 2.532020 4.339253 0.000000 2.999706 5.795531 12.720143 3.540029 6.893430 8.175120 7.306304 4.693320 9.174967 8.718185 5.680121 2.858061 3.640540 6.586746 5.278900 2.184436 4.937669 10.534229 9.739603 11.036125 11.354423 1.104324 5.152126 8.618506 8.154823 5.712175 3.803150 2.599446 4.040569 2.873197 7.194772 4.967872 3.105913 5.765842 9.652741 11.055490 11.886647 0.000000 3.804674 5.393270 11.187118 2.858194 5.506818 6.681900 6.012068 3.658381 7.686344 7.341436 4.388092 2.867762 3.007553 5.516244 4.374588 2.163952 4.541169 8.999668 8.416263 9.636739 9.857438 1.106639 5.249568 7.221286 6.542741 4.415417 3.892498 3.150184 2.982255 2.678916 6.237567 4.382635 2.557605 5.137748 8.449935 9.479622 10.522953 1.798344 0.000000 2.981438 7.035427 12.197359 4.133563 6.793263 8.054252 7.000090 4.861864 8.862168 8.305503 5.818400 3.543948 4.595715 6.245744 5.141289 2.179014 6.070719 10.166339 9.189110 10.457458 10.859796 1.102475 6.503392 8.702356 7.954205 6.039985 4.341312 3.796033 4.737888 4.140578 6.717425 4.813047 2.504874 6.698450 9.037089 10.751057 11.234611 1.789036 1.787058 0.000000 5.772544 2.999948 12.470457 3.538333 6.591074 7.660299 7.324124 4.697095 8.860801 8.678014 5.290582 3.629012 2.855866 6.918472 5.680045 4.927853 2.183905 10.167277 9.859938 11.057145 11.157464 5.152766 1.104296 7.491540 7.986473 4.991815 4.023345 2.858223 3.800529 2.595294 7.722364 5.693392 5.758141 3.105518 9.966918 10.528650 11.999778 4.687345 5.103780 6.232197 0.000000 5.355106 3.804523 11.211992 2.851974 5.519313 6.695280 6.027292 3.662451 7.704349 7.360067 4.390091 2.983642 2.863381 5.529216 4.386509 4.517289 2.162886 9.020393 8.437581 9.660290 9.880719 5.236536 1.106486 6.558573 7.229040 4.409213 2.949717 2.653395 3.889219 3.143439 6.251162 4.392399 5.115607 2.556811 8.470990 9.499799 10.547847 5.091419 5.231696 6.305179 1.798045 0.000000 7.003809 2.983593 11.750508 4.130135 6.263439 7.145839 7.028972 4.866314 8.301782 8.231361 5.159099 4.577800 3.543438 6.822545 5.816848 6.056573 2.179600 9.511312 9.400510 10.491822 10.506162 6.504094 1.102415 6.754937 7.618506 4.841859 4.708250 4.120433 4.342132 3.794291 7.641031 6.017603 6.686181 2.505504 9.593134 9.814150 11.432833 6.232388 6.320742 7.604544 1.789398 1.787290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3005971 0.0946917 0.0759497</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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 17391 NPrTT= 86446 LenC2= 14208 LenP2D= 43701.</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= 286 RedAO= T EigKep= 2.57D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 261 261 262 262 262 MxSgAt= 43 MxSgA2= 43.</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">-1809.05860473458</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.16289651170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104291777115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.35525698650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192360474799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.36273627547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007479288972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41126759319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048531317722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41359635793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002328764737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41376862218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172264249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41383405974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065437563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41390621631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072156567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41390606310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000153208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41390678483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000721730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41390698269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41390702432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41390702550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41390702558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.41390702567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</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">-1809.41390703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.803239842465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.436886678469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.734556524624e+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=854289625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267456 IEndB=      267456 NGot=   939524096 MDV=    97054280</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054280 LenY=    96972043</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=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.03899023e+00 5.96572045e-02 4.12841066e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">17 17 9 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 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016448678 -0.026906306 -0.019061762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591092 0.029575547 0.021414870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059570128 0.012574109 0.008925841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018855881 0.001298047 0.002044617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010423567 -0.002737294 -0.001412966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000799125 0.004541283 0.003152609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008908715 0.011273214 0.007874415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012812360 0.005230831 0.003334447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009840919 -0.004605187 -0.003307602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011393879 0.011532814 0.008170617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005661085 -0.002388323 -0.001646702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009771977 0.005074269 -0.007594190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009298729 -0.007438641 0.004660656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001789538 -0.008318923 -0.006160862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036063 -0.004749557 -0.003357718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016997203 0.011425567 0.007035622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011907060 -0.014936979 -0.009535328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003923612 -0.001576212 -0.001093211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006397088 -0.007960115 -0.005637511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799371 -0.008082489 -0.005699858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037423213 -0.003192276 -0.002274370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002230101 0.000944815 0.013196491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004724578 -0.000104562 -0.012631176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071171 0.000506322 0.000063150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000071963 0.000223050 0.000498268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001325288 0.004504806 0.002198025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003543456 0.000715586 0.007071641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004964190 -0.002903830 0.003663379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004592147 0.000386769 -0.006171948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004879357 0.001764058 -0.004655781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544992 -0.003619884 -0.002568026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002459257 -0.002877475 -0.001147032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007298060 0.005392898 -0.002421727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007767788 -0.003626434 0.003815568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669189 -0.004011516 -0.002842083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003930607 0.003238624 0.002302141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005020617 -0.000023029 -0.000012834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003633362 0.002139010 -0.003885982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003592508 0.003032970 0.001815970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001433776 -0.002667050 0.000435128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003225456 -0.001273554 0.004575904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002305741 -0.003675993 -0.002340340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001906888 0.002301038 -0.000790351</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059570128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009692402</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43088882566</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43092588212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037056461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43103869300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112810882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43103866726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43103936556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000698306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43103951401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43103957612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43103957798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43103957807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43103957803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1809.43103958</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.802278950449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.380215458768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.706728691963e+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=854289625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267456 IEndB=      267456 NGot=   939524096 MDV=    97054280</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054280 LenY=    96972043</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=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="286">-100.689627 -100.688985 -24.267729 -14.042590 -9.986308 -9.975899 -9.975248 -9.961820 -9.958066 -9.957612 -9.924300 -9.920989 -9.918104 -9.917832 -9.916789 -9.916726 -9.916422 -9.914102 -9.911143 -9.911052 -9.910999 -9.910670 -9.910600 -9.168372 -9.167726 -6.993622 -6.992984 -6.980805 -6.980641 -6.980159 -6.979989 -1.094768 -0.889802 -0.815867 -0.787806 -0.782890 -0.771684 -0.735471 -0.706735 -0.702248 -0.687214 -0.683965 -0.664255 -0.660479 -0.634771 -0.617278 -0.580237 -0.557209 -0.549365 -0.542482 -0.530846 -0.517946 -0.482517 -0.476348 -0.469477 -0.446888 -0.445389 -0.441616 -0.432963 -0.411561 -0.409209 -0.406224 -0.403680 -0.400817 -0.397475 -0.386629 -0.382666 -0.382471 -0.375810 -0.370550 -0.358440 -0.353265 -0.347234 -0.339461 -0.335999 -0.334433 -0.330040 -0.329144 -0.327917 -0.321331 -0.315990 -0.301615 -0.296543 -0.274965 -0.261343 -0.259650 -0.258621 -0.257902 -0.236437 -0.228075 -0.222615 -0.173393 -0.061335 -0.053141 -0.044224 -0.037013 -0.032393 0.000907 0.048534 0.059734 0.061482 0.068756 0.074029 0.082590 0.084980 0.092378 0.096778 0.099834 0.103615 0.110154 0.117376 0.121495 0.125062 0.129757 0.133895 0.141453 0.142635 0.151792 0.159102 0.162003 0.163719 0.166764 0.177954 0.178988 0.182834 0.187853 0.191626 0.197754 0.202400 0.211813 0.214622 0.229664 0.234162 0.241173 0.245917 0.250182 0.255236 0.261270 0.262827 0.266625 0.272258 0.277782 0.285040 0.294316 0.299182 0.307410 0.309653 0.313560 0.318952 0.329312 0.330200 0.335668 0.342687 0.344776 0.349516 0.355054 0.362188 0.362503 0.367224 0.373179 0.381888 0.385429 0.388234 0.396301 0.400449 0.403024 0.408009 0.418961 0.420201 0.426197 0.432846 0.434207 0.438830 0.445173 0.452206 0.461378 0.478558 0.486290 0.504068 0.507378 0.514881 0.521849 0.526171 0.532304 0.543812 0.548055 0.561546 0.573502 0.576269 0.604708 0.611855 0.618614 0.631234 0.642021 0.656542 0.668929 0.694755 0.705050 0.717809 0.720804 0.724948 0.728532 0.732676 0.758956 0.773657 0.785914 0.795578 0.828777 0.842417 0.857244 0.865627 0.901299 0.909540 0.913728 0.927806 0.928695 0.937234 0.951701 0.956680 0.963517 0.970381 0.977478 0.982674 0.994692 1.010491 1.039813 1.052534 1.071749 1.081232 1.085646 1.091831 1.116238 1.118517 1.123898 1.125835 1.136091 1.147161 1.159168 1.165013 1.179484 1.204065 1.214652 1.232947 1.235086 1.253183 1.258020 1.297369 1.308956 1.389707 1.416111 1.448890 1.473300 1.478762 1.568864 1.936284 5.903703 5.905962 5.912865 5.915898 5.932106 5.933241 8.690840 8.697595 22.265872 22.428280 22.462441 22.463588 22.518053 22.566198 22.572095 22.593154 22.603909 22.616510 22.617189 22.631065 22.640956 22.668339 22.703870 22.731920 22.760024 22.789891 22.823904 31.550711 52.996325 217.566887 217.575094</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">137.017090 137.017090 37.168033 22.046957 15.957666 15.959122 15.959121 15.957132 15.957683 15.957686 15.953378 15.952744 15.955534 15.952256 15.954483 15.953745 15.955060 15.954258 15.952816 15.956483 15.954498 15.956494 15.952073 21.398264 21.398269 20.480290 20.480284 20.496938 20.497195 20.496943 20.497210 3.673646 1.776683 1.475151 1.989592 1.852290 1.902252 1.629653 1.866886 2.170937 1.939366 1.871360 1.486922 1.689751 1.567300 1.702036 1.593554 1.466127 1.581227 1.538073 1.688706 1.409461 1.188049 1.437244 1.443474 1.991570 1.169264 1.294615 1.271830 1.249989 0.982970 1.317496 1.309853 1.257356 1.445859 1.262210 1.394330 2.085699 1.352400 1.360415 1.154949 1.474303 1.614764 1.219219 1.569177 1.244381 1.428081 1.521784 1.827962 1.979096 1.448939 1.587185 1.969381 1.521528 2.335153 2.242062 2.303058 2.311328 1.162479 1.174586 1.606377 1.611292 1.539228 1.476874 2.277921 1.639977 2.398280 1.686712 2.264549 1.372904 1.273525 1.213420 1.254898 1.309809 1.428729 1.190437 1.277637 1.275175 1.300349 1.454329 1.403272 1.358617 1.192021 1.141033 1.761694 1.179825 1.251829 1.225772 1.241255 1.226488 1.241910 1.384125 1.333962 1.371483 1.313229 1.452089 1.257167 1.455565 1.275021 1.695593 1.160082 1.418893 1.296334 1.544185 1.490592 1.664149 1.280079 1.594939 1.512758 1.467476 1.568031 1.647712 1.415700 1.356216 1.600092 1.717531 1.870980 1.751148 1.737125 1.452049 1.247551 1.972762 1.821143 1.773134 1.734315 1.648763 1.573012 1.808936 2.156304 1.996770 1.877539 2.093882 1.898325 2.032522 1.773045 2.181359 1.809446 1.910454 2.316186 1.968533 2.577458 1.896458 2.389795 2.081159 1.903004 2.333129 2.178003 1.891027 1.871028 1.904382 1.902861 2.134029 1.905068 2.157593 2.110796 2.206166 2.115217 2.134967 2.170144 3.187988 2.520828 2.682876 2.650266 3.138939 2.713704 2.488956 2.302767 2.411644 3.183273 3.020295 3.061760 2.908307 2.541722 2.657907 2.784644 2.535385 2.520158 2.478617 2.450923 2.665809 2.826486 3.353406 2.965537 2.939347 2.889709 2.974210 2.931374 3.074475 2.981455 3.040935 2.961480 3.095916 2.995970 2.747951 2.946844 2.841014 2.964807 2.753538 2.794648 2.904602 2.692469 3.129610 2.744927 2.883586 2.909307 2.772275 2.794433 2.928721 2.907942 2.845911 2.793670 2.874968 3.088326 2.720685 2.710641 2.793564 2.924277 2.838190 2.918640 2.939985 2.926316 2.881978 2.954152 4.171487 6.416894 16.525772 16.524449 16.522052 16.521952 16.572524 16.571065 34.770349 34.776025 57.410015 57.405908 57.413091 57.412751 57.410640 57.408175 57.392775 57.404682 57.399693 57.407072 57.379113 57.379023 57.410176 57.396755 57.391556 57.395520 57.402286 57.389367 57.384264 80.070274 135.434774 561.748693 561.757695</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.802278950449D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4021.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-25T09:57:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl F 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 H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.026884 -0.028127 -0.175316 -0.166227 0.307682 -0.706011 0.195851 0.474079 0.332141 0.193166 -0.616020 -0.406696 -0.406627 -0.446375 -0.398576 -0.393788 -0.393075 -0.622210 -0.367594 -0.422797 0.351635 -0.649112 -0.649233 0.246404 0.246677 0.259446 0.242789 0.246240 0.243508 0.248412 0.242294 0.242316 0.307035 0.307089 0.245988 0.271259 0.253864 0.225947 0.235316 0.246806 0.226509 0.235686 0.246528</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="87">-9.97590 -9.97525 -9.96182 -9.95807 -9.95761 -9.92430 -9.92099 -9.91810 -9.91783 -9.91679 -9.91673 -9.91642 -9.91410 -9.91114 -9.91105 -9.91100 -9.91067 -9.91060 -9.16837 -9.16773 -6.99362 -6.99298 -6.98080 -6.98064 -6.98016 -6.97999 -1.09477 -0.88980 -0.81587 -0.78781 -0.78289 -0.77168 -0.73547 -0.70673 -0.70225 -0.68721 -0.68397 -0.66425 -0.66048 -0.63477 -0.61728 -0.58024 -0.55721 -0.54936 -0.54248 -0.53085 -0.51795 -0.48252 -0.47635 -0.46948 -0.44689 -0.44539 -0.44162 -0.43296 -0.41156 -0.40921 -0.40622 -0.40368 -0.40082 -0.39748 -0.38663 -0.38267 -0.38247 -0.37581 -0.37055 -0.35844 -0.35326 -0.34723 -0.33946 -0.33600 -0.33443 -0.33004 -0.32914 -0.32792 -0.32133 -0.31599 -0.30161 -0.29654 -0.27497 -0.26134 -0.25965 -0.25862 -0.25790 -0.23644 -0.22807 -0.22262 -0.17339</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.06134 -0.05314 -0.04422 -0.03701 -0.03239 0.00091 0.04853 0.05973 0.06148 0.06876 0.07403 0.08259 0.08498 0.09238 0.09678 0.09983 0.10362 0.11015 0.11738 0.12150 0.12506 0.12976 0.13389 0.14145 0.14264 0.15179 0.15910 0.16200 0.16372 0.16676 0.17795 0.17899 0.18283 0.18785 0.19163 0.19775 0.20240 0.21181 0.21462 0.22966 0.23416 0.24117 0.24592 0.25018 0.25524 0.26127 0.26283 0.26662 0.27226 0.27778 0.28504 0.29432 0.29918 0.30741 0.30965 0.31356 0.31895 0.32931 0.33020 0.33567 0.34269 0.34478 0.34952 0.35505 0.36219 0.36250 0.36722 0.37318 0.38189 0.38543 0.38823 0.39630 0.40045 0.40302 0.40801 0.41896 0.42020 0.42620 0.43285 0.43421 0.43883 0.44517 0.45221 0.46138 0.47856 0.48629 0.50407 0.50738 0.51488 0.52185 0.52617 0.53230 0.54381 0.54805 0.56155 0.57350 0.57627 0.60471 0.61185 0.61861 0.63123 0.64202 0.65654 0.66893 0.69476 0.70505 0.71781 0.72080 0.72495 0.72853 0.73268 0.75896 0.77366 0.78591 0.79558 0.82878 0.84242 0.85724 0.86563 0.90130 0.90954 0.91373 0.92781 0.92870 0.93723 0.95170 0.95668 0.96352 0.97038 0.97748 0.98267 0.99469 1.01049 1.03981 1.05253 1.07175 1.08123 1.08565 1.09183 1.11624 1.11852 1.12390 1.12583 1.13609 1.14716 1.15917 1.16501 1.17948 1.20406 1.21465 1.23295 1.23509 1.25318 1.25802 1.29737 1.30896 1.38971 1.41611 1.44889 1.47330 1.47876 1.56886 1.93628 5.90370 5.90596 5.91287 5.91590 5.93211 5.93324 8.69084 8.69760 22.26587 22.42828 22.46244 22.46359 22.51805 22.56620 22.57210 22.59315 22.60391 22.61651 22.61719 22.63106 22.64096 22.66834 22.70387 22.73192 22.76002 22.78989 22.82390 31.55071 52.99633 217.56689 217.57509</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="286">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <matrix cols="286"
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                           <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">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>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="286">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="286">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   F  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|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="286">0.74383 1.22404 0.97408 1.01211 1.07919 0.93403 1.79642 1.79412 1.79691 0.22838 0.22857 0.22830 0.83676 0.80698 0.84308 0.85221 0.82575 0.87233 0.74383 1.22404 0.97407 1.01212 1.07916 0.93391 1.80094 1.79116 1.79534 0.22801 0.22881 0.22843 0.89439 0.76932 0.82312 0.94642 0.76541 0.83894 1.13098 0.86133 1.02525 0.91670 1.11476 1.40245 1.39921 0.35828 0.49760 0.50463 1.15909 0.83117 0.80303 0.73964 0.93756 0.99868 1.15510 0.02911 0.19064 0.31525 1.17439 0.81367 0.75171 0.45330 0.92333 0.85526 0.80338 -0.10349 -0.04788 0.08892 1.17421 0.81413 0.72021 0.69339 0.85685 0.91839 0.92595 0.18808 0.18624 0.21937 1.17430 0.81376 0.74912 0.45478 0.90420 0.88106 0.84213 -0.05578 -0.05256 0.08863 1.17440 0.81407 0.76395 0.32276 0.82669 0.89912 0.84192 -0.08301 -0.07131 0.06557 1.17439 0.81376 0.75258 0.43241 0.91286 0.85920 0.80874 -0.09382 -0.05057 0.09106 1.17434 0.81374 0.75188 0.46186 0.91297 0.87394 0.82604 -0.06249 -0.04501 0.09688 1.17425 0.81394 0.73652 0.59982 0.91761 0.89177 0.84611 0.12385 0.23701 0.25697 1.17433 0.81419 0.73334 0.63817 0.88579 0.84026 0.91027 0.18564 0.05526 0.16785 1.17433 0.81419 0.73324 0.63831 0.93895 0.80524 0.89215 0.22577 0.03200 0.15313 1.17436 0.81398 0.74690 0.57081 0.91875 0.88239 0.81727 0.12116 0.17819 0.21196 1.17430 0.81408 0.74434 0.54390 0.92575 0.87802 0.83460 0.07419 0.16762 0.21899 1.17459 0.81391 0.73360 0.73209 0.87046 0.79982 0.84096 0.20408 0.10993 0.07529 1.17459 0.81391 0.73377 0.73162 0.93313 0.75233 0.82551 0.22535 0.08313 0.08013 1.17429 0.81405 0.74315 0.58841 0.91647 0.89177 0.84069 0.13935 0.23415 0.24288 1.17435 0.81405 0.74845 0.54866 0.90839 0.88675 0.82366 0.04824 0.19266 0.22063 1.17434 0.81414 0.74895 0.54880 0.93463 0.86982 0.82549 0.11546 0.15022 0.20676 1.17453 0.81398 0.78028 0.32253 0.68586 0.91754 0.87825 0.00841 -0.01987 0.09614 1.17423 0.81436 0.72600 0.67725 0.91630 0.93516 0.86521 0.19176 0.21983 0.11486 1.17423 0.81436 0.72597 0.67765 0.90134 0.93678 0.87882 0.17370 0.21915 0.13267 0.50513 0.24695 0.50522 0.24623 0.51777 0.22836 0.51255 0.23942 0.51367 0.24342 0.51278 0.23882 0.51367 0.24157 0.51631 0.24511 0.51831 0.24170 0.51355 0.18375 0.51408 0.18250 0.51560 0.24122 0.51045 0.22177 0.50991 0.23725 0.50773 0.26739 0.50709 0.26113 0.50787 0.24585 0.50772 0.26717 0.50720 0.26000 0.50791 0.24597</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl F 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 H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.077081 -0.077433 -0.211191 -0.159269 0.287400 -0.696823 0.200370 0.445830 0.299382 0.195844 -0.597840 -0.405074 -0.407316 -0.435766 -0.375789 -0.354723 -0.353472 -0.585210 -0.365848 -0.388620 0.342344 -0.634955 -0.634659 0.247920 0.248549 0.253867 0.248024 0.242911 0.248397 0.244763 0.238581 0.239991 0.302697 0.303425 0.243182 0.267780 0.252846 0.224875 0.231782 0.246279 0.225111 0.232798 0.246120</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.78334390e-01 -2.02589677e-03 4.73794267e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4867 -0.0051 0.0120</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4867</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-173.2424 -159.3411 -146.8862</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5536 -2.1300 -1.1795</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.4191 0.4821 12.9370 -4.5536 -2.1300 -1.1795</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.1227 -21.0545 1.7389 168.5165 -5.3305 -12.0977 69.0759 -6.5061 -12.7695 55.2950</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14268.1930 -3917.5347 -789.3769 -448.8567 -122.9794 -64.9772 -328.0326 68.1302 -258.1467 -2994.9518 -2210.7326 -707.6720 -139.5410 23.3656 -20.3917</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">-1809.4310396</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.634E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.012E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.9768031,0.3584621,9.618341,-3.3854568,-1.5836209,-0.8769387</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H20Cl2F1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9783344 -0.0020259 0.0047379</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="-4.81322165"
                        y3="-3.49493911"
                        z3="-0.72696129">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000043281 -0.000069702 -0.000040028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023853 0.000084814 0.000048724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047233 0.000000547 0.000002538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000049392 0.000027761 0.000054306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012119 -0.000008000 -0.000006228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004772 -0.000000202 0.000011747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000287 0.000035348 0.000021893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000035973 0.000012481 0.000005289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013067 0.000006840 0.000001050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000034277 0.000029263 0.000021419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003597 -0.000027623 -0.000009963</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020892 -0.000050689 -0.000013189</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000097815 -0.000008505 -0.000005214</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005502 -0.000011790 0.000010697</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000015234 -0.000005137 -0.000005698</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000023221 0.000019554 0.000017334</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000016417 -0.000008541 -0.000006035</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000009014 0.000002391 -0.000017039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000016669 0.000014107 -0.000005509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000011886 0.000001701 -0.000009168</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000004936 -0.000003637 0.000013855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000018962 -0.000016614 -0.000003928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000010087 -0.000004726 0.000005619</array>
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                        id="a2"
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                        y3="3.88627519"
                        z3="0.99250313"/>
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                        y3="0.42510575"
                        z3="0.27151703"/>
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                        x3="-2.71231941"
                        y3="0.00326405"
                        z3="0.00534168"/>
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                        id="a5"
                        x3="0.98072385"
                        y3="0.55777722"
                        z3="0.3713804"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.11820346"
                        y3="1.39954677"
                        z3="0.94362339"/>
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                        x3="1.51439037"
                        y3="-0.53276177"
                        z3="-0.37751486"/>
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                        z3="-0.11609435"/>
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                        id="a9"
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                        z3="-2.05201007"/>
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                        id="a43"
                        x3="-4.12218274"
                        y3="3.3707778"
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.1144031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H20Cl2FN/c1-12(20)10-23(11-13(2)21)17-4-6-19-15(9-17)7-14-8-16(22)3-5-18(14)19/h3-6,8-9,12-13H,7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,15,19,14,6,18,11,12,13,16,17,9,5,21,8,10,7,1,2,3,4/E:(1,2)(10,11)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClClFNC3CC3C3C3C3C3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6;s7s9;s5s8;s4;s4;s7;s8s14;s1s12;s2s13;s9;s10;s19;s3s18s20;s16;s17;s6;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s18;s20;s22;s22;s22;s23;s23;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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000240375</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jan-2018</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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H20Cl2FN)]</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">
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                        y3="3.88628"
                        z3="0.9925"/>
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                        id="a3"
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                        z3="0.27152"/>
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                        z3="0.00534"/>
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                        x3="0.98072"
                        y3="0.55778"
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                        x3="2.1182"
                        y3="1.39955"
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                        z3="-0.37752"/>
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                        z3="-0.11609"/>
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                        x3="3.36277"
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                        id="a10"
                        x3="2.98444"
                        y3="-0.46586"
                        z3="-0.33497"/>
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                        id="a11"
                        x3="-0.40027"
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                        z3="0.50356"/>
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                        id="a12"
                        x3="-3.6451"
                        y3="-0.97761"
                        z3="-0.57687"/>
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                        id="a13"
                        x3="-3.27519"
                        y3="1.16519"
                        z3="0.7148"/>
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                        id="a14"
                        x3="0.6269"
                        y3="-1.4384"
                        z3="-0.99585"/>
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                        id="a15"
                        x3="-0.7642"
                        y3="-1.2586"
                        z3="-0.86368"/>
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                        id="a17"
                        x3="-3.24835"
                        y3="2.44548"
                        z3="-0.15658"/>
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                        id="a18"
                        x3="4.71544"
                        y3="0.98627"
                        z3="0.65769"/>
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                        id="a19"
                        x3="3.97224"
                        y3="-1.29952"
                        z3="-0.90708"/>
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                        id="a20"
                        x3="5.33833"
                        y3="-0.9969"
                        z3="-0.7011"/>
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                        id="a21"
                        x3="5.6705"
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                        z3="0.07149"/>
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                        id="a22"
                        x3="-4.43212"
                        y3="-2.05239"
                        z3="1.6512"/>
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                        id="a23"
                        x3="-4.17543"
                        y3="2.42059"
                        z3="-1.36958"/>
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                        id="a24"
                        x3="2.08084"
                        y3="2.44628"
                        z3="0.58337"/>
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                        id="a25"
                        x3="2.0845"
                        y3="1.44422"
                        z3="2.04979"/>
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                        x3="-0.76653"
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                        id="a27"
                        x3="-3.33697"
                        y3="-1.2601"
                        z3="-1.60043"/>
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                  <atom elementType="H"
                        id="a34"
                        x3="-2.21724"
                        y3="2.70956"
                        z3="-0.43889"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.69504"
                        y3="-2.1738"
                        z3="-1.50537"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.0389"
                        y3="1.84869"
                        z3="1.24815"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.13511"
                        y3="-1.6148"
                        z3="-1.12497"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.44893"
                        y3="-1.63615"
                        z3="1.53998"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.82513"
                        y3="-1.35569"
                        z3="2.26015"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.50612"
                        y3="-3.00675"
                        z3="2.19816"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.22412"
                        y3="2.25292"
                        z3="-1.06691"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.86596"
                        y3="1.60644"
                        z3="-2.05201"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.12218"
                        y3="3.37078"
                        z3="-1.92602"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C19H20Cl2FN"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">332.1144031999998</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/C19H20Cl2FN/c1-12(20)10-23(11-13(2)21)17-4-6-19-15(9-17)7-14-8-16(22)3-5-18(14)19/h3-6,8-9,12-13H,7,10-11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,15,19,14,6,18,11,12,13,16,17,9,5,21,8,10,7,1,2,3,4/E:(1,2)(10,11)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClClFNC3CC3C3C3C3C3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6;s7s9;s5s8;s4;s4;s7;s8s14;s1s12;s2s13;s9;s10;s19;s3s18s20;s16;s17;s6;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s18;s20;s22;s22;s22;s23;s23;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-17892.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=000240375-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">000240375</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 35 19 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 18.9984033 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 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="43">3 3 1 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 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000262 0.000077 0.079747 0.026175</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">-3.156559e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2061.7768231327</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">92</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-4.813222"
                                 y3="-3.494939"
                                 z3="-0.726961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.778208"
                                 y3="3.886275"
                                 z3="0.992503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.038834"
                                 y3="0.425106"
                                 z3="0.271517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.712319"
                                 y3="0.003264"
                                 z3="0.005342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.980724"
                                 y3="0.557777"
                                 z3="0.37138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.118203"
                                 y3="1.399547"
                                 z3="0.943623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.51439"
                                 y3="-0.532762"
                                 z3="-0.377515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.311166"
                                 y3="-0.165232"
                                 z3="-0.116094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.362773"
                                 y3="0.67328"
                                 z3="0.444325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.984441"
                                 y3="-0.465856"
                                 z3="-0.334967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.400271"
                                 y3="0.751458"
                                 z3="0.503559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.645103"
                                 y3="-0.977608"
                                 z3="-0.576873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.27519"
                                 y3="1.165188"
                                 z3="0.714801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.626897"
                                 y3="-1.438397"
                                 z3="-0.995854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.764202"
                                 y3="-1.258598"
                                 z3="-0.86368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.765628"
                                 y3="-2.253669"
                                 z3="0.292211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.248349"
                                 y3="2.445484"
                                 z3="-0.156582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.715442"
                                 y3="0.98627"
                                 z3="0.657694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.97224"
                                 y3="-1.299521"
                                 z3="-0.907081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.33833"
                                 y3="-0.996899"
                                 z3="-0.701102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.670502"
                                 y3="0.131527"
                                 z3="0.071486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.43212"
                                 y3="-2.052387"
                                 z3="1.651195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.175432"
                                 y3="2.420586"
                                 z3="-1.369583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.080836"
                                 y3="2.446276"
                                 z3="0.583372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.084501"
                                 y3="1.444215"
                                 z3="2.049792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.766525"
                                 y3="1.603626"
                                 z3="1.084021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.336968"
                                 y3="-1.260102"
                                 z3="-1.600432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.644145"
                                 y3="-0.516646"
                                 z3="-0.663695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.734483"
                                 y3="1.354415"
                                 z3="1.660439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.322488"
                                 y3="0.948702"
                                 z3="0.987754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.001782"
                                 y3="-2.286968"
                                 z3="-1.579235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.425512"
                                 y3="-1.978264"
                                 z3="-1.353951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.79213"
                                 y3="-2.759455"
                                 z3="0.388333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.217242"
                                 y3="2.709564"
                                 z3="-0.438892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.695039"
                                 y3="-2.173798"
                                 z3="-1.505373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.038901"
                                 y3="1.848688"
                                 z3="1.248148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.135108"
                                 y3="-1.6148"
                                 z3="-1.124972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.448931"
                                 y3="-1.636146"
                                 z3="1.539975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.825129"
                                 y3="-1.355692"
                                 z3="2.260151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.506121"
                                 y3="-3.006748"
                                 z3="2.19816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.224119"
                                 y3="2.252919"
                                 z3="-1.066908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.865955"
                                 y3="1.606443"
                                 z3="-2.05201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.122183"
                                 y3="3.370778"
                                 z3="-1.926019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H20Cl2FN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.1144031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20Cl2FN/c1-12(20)10-23(11-13(2)21)17-4-6-19-15(9-17)7-14-8-16(22)3-5-18(14)19/h3-6,8-9,12-13H,7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,15,19,14,6,18,11,12,13,16,17,9,5,21,8,10,7,1,2,3,4/E:(1,2)(10,11)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClClFNC3CC3C3C3C3C3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6;s7s9;s5s8;s4;s4;s7;s8s14;s1s12;s2s13;s9;s10;s19;s3s18s20;s16;s17;s6;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 7.649191 0.000000 12.523376 11.380154 0.000000 4.145779 4.145887 9.763902 0.000000 7.155464 5.840559 6.060385 3.752337 0.000000 8.648208 6.399521 5.061015 5.115068 1.526400 0.000000 6.995376 7.029682 5.644310 4.277730 1.426506 2.417398 0.000000 4.870781 4.871344 8.379812 1.416463 2.452169 3.915623 2.861326 0.000000 9.251641 7.849678 3.688479 6.127673 2.385963 1.525030 2.355096 4.781514 0.000000 8.374518 8.150868 4.195204 5.726164 2.358311 2.421753 1.472188 4.311672 1.431105 0.000000 6.246615 4.634286 7.449875 2.480641 1.400761 2.637496 2.468084 1.433185 3.764322 3.693407 0.000000 2.779206 5.112535 10.808972 1.473489 4.965367 6.417045 5.182470 2.513868 7.271768 6.653665 3.832224 0.000000 5.114783 2.781090 10.350039 1.473168 4.312736 5.403330 5.197717 2.513522 6.661658 6.553266 2.912208 2.529196 0.000000 5.822076 7.191011 6.796456 3.772419 2.445247 3.746931 1.410731 2.480124 3.744104 2.634506 2.845835 4.317158 4.993123 0.000000 4.627578 6.244947 8.062934 2.478438 2.805238 4.317446 2.440323 1.433005 4.740775 3.867855 2.458071 2.908746 3.830327 1.408884 0.000000 1.917529 6.179764 11.131606 2.507090 5.517096 6.956277 5.593625 3.248487 7.707417 7.010924 4.516756 1.548601 3.479611 4.649522 3.366721 0.000000 6.169504 1.917557 10.492442 2.505591 4.661249 5.577124 5.621605 3.251178 6.870861 6.881525 3.378914 3.471544 1.548931 5.550355 4.515661 4.748793 0.000000 10.620449 8.981326 2.421196 7.520871 3.770106 2.645412 3.691321 6.184231 1.404707 2.467876 5.123418 8.676387 7.992839 5.032835 6.113960 9.086217 8.137218 0.000000 9.057408 9.516845 3.710449 6.871178 3.746089 3.761320 2.628571 5.461378 2.467730 1.413527 5.031428 7.631290 7.824994 3.349401 4.736818 7.888175 8.168550 2.868050 0.000000 10.454419 10.479740 2.420702 8.143239 4.749312 4.337890 3.865572 6.726790 2.829192 2.440667 6.118783 8.984313 8.992893 4.741245 6.110304 9.243819 9.267015 2.483400 1.414288 0.000000 11.121926 10.209041 1.413695 8.384063 4.718648 3.871347 4.232747 6.990489 2.399608 2.781545 6.117621 9.403778 9.028162 5.389047 6.649240 9.735421 9.216958 1.409385 2.426847 1.407329 0.000000 2.807458 6.010756 11.816271 3.145195 6.144084 7.437959 6.464202 4.052779 8.345427 7.840108 5.043255 2.595926 3.545153 5.742604 4.517557 1.526946 4.990012 9.690117 8.817304 10.104902 10.456000 0.000000 5.984411 2.808110 11.508037 3.142382 5.752126 6.782572 6.486951 4.057303 7.947822 7.788823 4.532824 3.529499 2.594440 6.172016 5.042700 4.977766 1.526917 9.231184 8.968705 10.131028 10.210724 5.403561 0.000000 9.194729 6.047262 5.363220 5.410800 2.195818 1.107618 3.181011 4.337615 2.192307 3.184393 3.005773 6.771671 5.508673 4.438308 4.890224 7.507023 5.380311 3.013020 4.453072 4.910865 4.301836 7.987291 6.554051 0.000000 8.926600 6.438391 5.361554 5.409769 2.195715 1.107583 3.182025 4.337273 2.192224 3.185175 3.007464 6.752256 5.530492 4.439597 4.889645 7.140549 5.857467 3.011561 4.453621 4.910586 4.300726 7.406177 7.199457 1.776099 0.000000 6.756536 3.780092 7.935534 2.740588 2.157437 2.895344 3.450046 2.205849 4.280871 4.512874 1.094198 4.208034 2.573315 3.939722 3.462062 4.949778 2.899529 5.533068 5.903274 6.871583 6.680391 5.208138 4.278813 3.011341 3.014378 0.000000 2.817228 5.779550 10.677143 2.136537 5.082833 6.580641 5.055712 2.739685 7.266741 6.495571 4.134893 1.105632 3.353528 4.013668 2.676178 2.180143 3.977930 8.659482 7.342126 8.725759 9.266416 3.521385 3.782033 6.918008 7.073174 4.691951 0.000000 2.983759 4.783153 11.758126 2.109471 5.819357 7.210036 6.165202 3.395896 8.170335 7.635834 4.580506 1.103680 2.569602 5.361328 3.955306 2.168593 3.313552 9.571139 8.655300 9.994091 10.361108 2.786067 3.057009 7.453821 7.515495 4.752473 1.771698 0.000000 5.791120 2.818832 9.915162 2.136691 4.012364 4.905550 5.076181 2.737011 6.254551 6.324644 2.674037 3.357547 1.105623 5.114154 4.132919 3.994193 2.180838 7.526115 7.656087 8.733605 8.640833 3.806357 3.520524 5.053665 4.835521 2.065726 4.222791 3.542496 0.000000 4.788216 2.987574 11.395911 2.109889 5.353204 6.456602 6.174774 3.395201 7.709372 7.559218 3.956910 2.572465 1.103722 5.842033 4.578360 3.324012 2.168787 9.044033 8.800422 9.998450 10.068126 3.075501 2.783003 6.588536 6.513291 3.617052 3.542425 2.231141 1.771685 0.000000 5.999986 8.220162 6.872163 4.642262 3.449336 4.604520 2.187267 3.462986 4.293267 2.965736 3.941550 4.930790 5.955877 1.095876 2.165240 5.121681 6.517949 5.432238 3.201634 4.608801 5.510984 6.325978 7.000612 5.314586 5.316375 5.035530 4.458661 5.987382 6.141240 6.738460 0.000000 3.764306 6.740463 8.947820 2.725803 3.898492 5.407991 3.418469 2.198283 5.761263 4.772148 3.457289 2.555728 4.193129 2.152225 1.093442 2.874342 4.932137 7.109606 5.458581 6.865774 7.538999 4.251598 5.187696 5.968605 5.968167 4.382683 2.056739 3.601719 4.680460 4.737424 2.457195 0.000000 2.422732 6.745598 10.334550 2.790281 5.023818 6.458871 4.908238 3.029471 7.047669 6.257198 4.249797 2.198673 3.967714 3.918024 2.816487 1.101253 5.253233 8.394442 7.040327 8.390343 8.948425 2.187312 5.642395 7.133265 6.649272 4.860405 2.549528 3.093043 4.306449 4.056073 4.299807 2.348075 0.000000 6.731861 2.422840 9.560250 2.786845 3.938745 4.735354 4.943837 3.031439 6.005255 6.095211 2.832627 3.956395 2.198945 5.060130 4.247126 5.250304 1.101190 7.227334 7.389293 8.419815 8.314040 5.652462 2.187282 4.425813 5.128318 2.376330 4.284998 4.043368 2.551697 3.093221 6.052093 4.841477 5.561022 0.000000 8.645337 9.940487 4.592669 6.933693 4.283831 4.610075 2.953014 5.570146 3.466638 2.189033 5.418902 7.494709 8.041274 3.195922 4.597194 7.674584 8.447937 3.963094 1.095059 2.175396 3.421032 8.719483 9.114336 5.321052 5.321940 6.393704 7.091756 8.543803 7.988079 8.958037 2.696645 5.126520 6.783250 7.742072 0.000000 11.380674 9.053095 2.641993 8.064215 4.347870 2.970680 4.553709 6.800028 2.199345 3.476230 5.598475 9.312925 8.359171 5.941906 6.913107 9.760270 8.426621 1.094087 3.961565 3.462167 2.175338 10.250906 9.596016 3.090176 3.087833 5.812914 9.377322 10.149450 7.799986 9.408155 6.433978 7.950165 9.126846 7.499255 5.056504 0.000000 11.115722 11.533402 2.632132 9.064916 5.790236 5.431473 4.804220 7.652848 3.922224 3.445415 7.138800 9.816260 9.983326 5.512547 6.913438 10.022032 10.270002 3.458166 2.196560 1.093765 2.167263 10.934573 11.074810 5.987311 5.986996 7.929089 9.490632 10.844861 9.759324 10.972532 5.197038 7.572814 9.126659 9.430407 2.532019 4.339253 0.000000 2.999706 5.795531 12.720142 3.540029 6.893430 8.175120 7.306303 4.693320 9.174967 8.718185 5.680121 2.858061 3.640540 6.586746 5.278900 2.184436 4.937669 10.534228 9.739603 11.036125 11.354423 1.104324 5.152126 8.618506 8.154823 5.712175 3.803150 2.599447 4.040569 2.873197 7.194772 4.967872 3.105913 5.765841 9.652741 11.055490 11.886646 0.000000 3.804674 5.393269 11.187118 2.858194 5.506818 6.681900 6.012068 3.658380 7.686344 7.341436 4.388092 2.867763 3.007553 5.516244 4.374588 2.163953 4.541169 8.999667 8.416263 9.636739 9.857438 1.106639 5.249567 7.221286 6.542741 4.415417 3.892498 3.150184 2.982255 2.678916 6.237566 4.382635 2.557604 5.137747 8.449935 9.479622 10.522952 1.798344 0.000000 2.981438 7.035427 12.197359 4.133564 6.793264 8.054251 7.000090 4.861864 8.862169 8.305503 5.818401 3.543948 4.595715 6.245744 5.141289 2.179013 6.070719 10.166339 9.189110 10.457458 10.859796 1.102475 6.503391 8.702357 7.954205 6.039986 4.341312 3.796034 4.737889 4.140578 6.717424 4.813047 2.504874 6.698450 9.037090 10.751057 11.234611 1.789036 1.787059 0.000000 5.772545 2.999947 12.470457 3.538334 6.591074 7.660298 7.324123 4.697095 8.860801 8.678014 5.290582 3.629012 2.855866 6.918472 5.680045 4.927853 2.183905 10.167277 9.859939 11.057145 11.157464 5.152767 1.104296 7.491540 7.986473 4.991815 4.023345 2.858223 3.800529 2.595295 7.722363 5.693393 5.758141 3.105517 9.966918 10.528650 11.999777 4.687345 5.103780 6.232198 0.000000 5.355107 3.804523 11.211992 2.851974 5.519313 6.695280 6.027292 3.662451 7.704349 7.360067 4.390091 2.983643 2.863381 5.529217 4.386509 4.517289 2.162886 9.020393 8.437582 9.660290 9.880720 5.236536 1.106486 6.558573 7.229040 4.409214 2.949717 2.653395 3.889219 3.143439 6.251162 4.392399 5.115607 2.556811 8.470990 9.499799 10.547847 5.091420 5.231696 6.305180 1.798045 0.000000 7.003809 2.983593 11.750508 4.130136 6.263440 7.145839 7.028972 4.866314 8.301782 8.231361 5.159100 4.577801 3.543438 6.822546 5.816848 6.056573 2.179601 9.511313 9.400511 10.491822 10.506163 6.504094 1.102416 6.754938 7.618507 4.841860 4.708250 4.120433 4.342132 3.794291 7.641032 6.017603 6.686181 2.505504 9.593134 9.814151 11.432834 6.232388 6.320742 7.604545 1.789397 1.787290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H20Cl2FN</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="-4.38798"
                                 y3="-3.502481"
                                 z3="-0.144557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.180233"
                                 y3="4.040998"
                                 z3="0.239358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.551724"
                                 y3="0.255128"
                                 z3="0.253927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.205278"
                                 y3="0.020265"
                                 z3="-0.028115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.498289"
                                 y3="0.544905"
                                 z3="0.269172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.653085"
                                 y3="1.448615"
                                 z3="0.693025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.008918"
                                 y3="-0.674088"
                                 z3="-0.267703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.808076"
                                 y3="-0.199888"
                                 z3="-0.103788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.882031"
                                 y3="0.615944"
                                 z3="0.343642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.479919"
                                 y3="-0.634991"
                                 z3="-0.223393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.121802"
                                 y3="0.791279"
                                 z3="0.351115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.158829"
                                 y3="-1.02683"
                                 z3="-0.434937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.743122"
                                 y3="1.303105"
                                 z3="0.456927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.102701"
                                 y3="-1.654692"
                                 z3="-0.723057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.28423"
                                 y3="-1.421737"
                                 z3="-0.638739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.315606"
                                 y3="-2.123832"
                                 z3="0.646807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.679882"
                                 y3="2.40605"
                                 z3="-0.628753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.240838"
                                 y3="0.930367"
                                 z3="0.51093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.449919"
                                 y3="-1.580321"
                                 z3="-0.627756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.821927"
                                 y3="-1.277732"
                                 z3="-0.465756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.177666"
                                 y3="-0.037451"
                                 z3="0.096143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.984333"
                                 y3="-1.667381"
                                 z3="1.941419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.600656"
                                 y3="2.186389"
                                 z3="-1.826834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.643573"
                                 y3="2.414678"
                                 z3="0.151314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.614455"
                                 y3="1.691056"
                                 z3="1.773057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.22644"
                                 y3="1.741791"
                                 z3="0.766473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.852184"
                                 y3="-1.494843"
                                 z3="-1.388539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.145682"
                                 y3="-0.565615"
                                 z3="-0.61245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.203077"
                                 y3="1.645635"
                                 z3="1.358829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.796927"
                                 y3="1.163403"
                                 z3="0.75388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.459676"
                                 y3="-2.602389"
                                 z3="-1.141845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.96044"
                                 y3="-2.201808"
                                 z3="-0.999082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.355448"
                                 y3="-2.626879"
                                 z3="0.841224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.641035"
                                 y3="2.591272"
                                 z3="-0.94357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.154464"
                                 y3="-2.540745"
                                 z3="-1.06301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.582286"
                                 y3="1.876645"
                                 z3="0.941042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.605491"
                                 y3="-1.979875"
                                 z3="-0.764661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.989921"
                                 y3="-1.2541"
                                 z3="1.747713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.363641"
                                 y3="-0.887423"
                                 z3="2.422103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.084889"
                                 y3="-2.506615"
                                 z3="2.649251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.654805"
                                 y3="2.100051"
                                 z3="-1.509368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.307676"
                                 y3="1.256379"
                                 z3="-2.349859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.520897"
                                 y3="3.020314"
                                 z3="-2.543443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C19H20Cl2FN"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">332.1144031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H20Cl2FN/c1-12(20)10-23(11-13(2)21)17-4-6-19-15(9-17)7-14-8-16(22)3-5-18(14)19/h3-6,8-9,12-13H,7,10-11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,20,15,19,14,6,18,11,12,13,16,17,9,5,21,8,10,7,1,2,3,4/E:(1,2)(10,11)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClClFNC3CC3C3C3C3C3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4;s6;s7s9;s5s8;s4;s4;s7;s8s14;s1s12;s2s13;s9;s10;s19;s3s18s20;s16;s17;s6;s6;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s18;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3005972 0.0946917 0.0759497</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= 17391 NPrTT= 86446 LenC2= 14208 LenP2D= 43701.</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= 286 RedAO= T EigKep= 2.57D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 261 262 262 262 262 MxSgAt= 43 MxSgA2= 43.</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">-1809.09716974124</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.19013832483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092968583589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.37513541878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184997093951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.37317506258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001960356208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.42783815740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054663094821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43060510475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002766947348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43078681958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181714835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43086073390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073914321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096114978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100415875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096122005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096169550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096191846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096195754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096195935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096195939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096195945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1809.43096195945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1809.43096196</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.802279258124e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.380216159248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.706729116032e+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=854290097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267928 IEndB=      267928 NGot=   939524096 MDV=    97053808</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053808 LenY=    96971571</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=  41041 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523376 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=854034962.</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= 41041 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 9.24D+02 2.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.83D+02 2.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 9.26D-01 6.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 6.68D-04 1.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 8.64D-08 2.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.32D-11 2.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.56D-15 3.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 620 with 132 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 255.76 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">385.176 -0.337 237.811 2.605 35.270 144.283</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">654.597 3.602 456.474 9.574 111.670 249.339</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">PT4793.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-25T10:17:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-100.68963 -100.68897 -24.26773 -14.04258 -9.98631 -9.97589 -9.97525 -9.96182 -9.95805 -9.95762 -9.92430 -9.92098 -9.91810 -9.91783 -9.91679 -9.91673 -9.91642 -9.91410 -9.91114 -9.91104 -9.91100 -9.91067 -9.91060 -9.16837 -9.16771 -6.99362 -6.99297 -6.98081 -6.98064 -6.98014 -6.97998 -1.09477 -0.88980 -0.81587 -0.78780 -0.78289 -0.77168 -0.73547 -0.70673 -0.70224 -0.68721 -0.68396 -0.66425 -0.66048 -0.63477 -0.61728 -0.58024 -0.55721 -0.54936 -0.54248 -0.53085 -0.51795 -0.48251 -0.47635 -0.46948 -0.44689 -0.44538 -0.44161 -0.43296 -0.41156 -0.40921 -0.40622 -0.40368 -0.40081 -0.39747 -0.38663 -0.38267 -0.38247 -0.37581 -0.37055 -0.35844 -0.35326 -0.34723 -0.33946 -0.33600 -0.33443 -0.33004 -0.32914 -0.32792 -0.32133 -0.31599 -0.30162 -0.29654 -0.27497 -0.26134 -0.25965 -0.25862 -0.25789 -0.23644 -0.22808 -0.22261 -0.17340</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.06133 -0.05314 -0.04422 -0.03701 -0.03238 0.00090 0.04853 0.05975 0.06149 0.06878 0.07403 0.08259 0.08498 0.09238 0.09678 0.09984 0.10363 0.11016 0.11738 0.12150 0.12507 0.12977 0.13390 0.14145 0.14264 0.15180 0.15911 0.16201 0.16372 0.16677 0.17796 0.17899 0.18284 0.18786 0.19164 0.19775 0.20240 0.21182 0.21463 0.22966 0.23418 0.24118 0.24593 0.25019 0.25525 0.26126 0.26283 0.26665 0.27229 0.27778 0.28506 0.29431 0.29921 0.30742 0.30965 0.31357 0.31893 0.32930 0.33021 0.33566 0.34269 0.34478 0.34951 0.35505 0.36219 0.36254 0.36723 0.37316 0.38189 0.38543 0.38823 0.39634 0.40042 0.40303 0.40802 0.41901 0.42022 0.42622 0.43286 0.43420 0.43885 0.44519 0.45222 0.46137 0.47858 0.48628 0.50407 0.50738 0.51492 0.52184 0.52618 0.53231 0.54381 0.54805 0.56156 0.57348 0.57626 0.60471 0.61186 0.61861 0.63123 0.64203 0.65655 0.66891 0.69473 0.70507 0.71783 0.72084 0.72498 0.72857 0.73268 0.75895 0.77367 0.78591 0.79560 0.82878 0.84243 0.85726 0.86563 0.90130 0.90955 0.91373 0.92780 0.92870 0.93724 0.95171 0.95669 0.96352 0.97039 0.97747 0.98269 0.99474 1.01051 1.03983 1.05254 1.07176 1.08123 1.08565 1.09184 1.11624 1.11853 1.12390 1.12582 1.13609 1.14715 1.15917 1.16500 1.17947 1.20406 1.21464 1.23296 1.23508 1.25318 1.25803 1.29739 1.30897 1.38973 1.41612 1.44890 1.47331 1.47878 1.56885 1.93627 5.90372 5.90599 5.91291 5.91593 5.93210 5.93324 8.69084 8.69760 22.26587 22.42828 22.46245 22.46359 22.51805 22.56620 22.57210 22.59315 22.60392 22.61651 22.61720 22.63107 22.64096 22.66834 22.70387 22.73192 22.76002 22.78989 22.82391 31.55072 52.99633 217.56689 217.57510</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl F 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 H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.077090 -0.077437 -0.211194 -0.159396 0.287250 -0.696805 0.200552 0.445973 0.299470 0.195701 -0.597781 -0.405476 -0.406972 -0.435798 -0.376071 -0.354359 -0.353579 -0.585180 -0.365816 -0.388579 0.342363 -0.635021 -0.634501 0.247904 0.248526 0.253881 0.248085 0.243009 0.248310 0.244706 0.238580 0.240067 0.302647 0.303453 0.243177 0.267768 0.252834 0.224879 0.231769 0.246273 0.225050 0.232734 0.246094</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 Cl F 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">-0.077090 -0.077437 -0.211194 -0.159396 0.287250 -0.200374 0.200552 0.445973 0.299470 0.195701 -0.343900 0.085618 0.086043 -0.197218 -0.136004 -0.051712 -0.050126 -0.317412 -0.122639 -0.135745 0.342363 0.067899 0.069377</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.78051105e-01 2.14708576e-02 -4.38190094e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.85175712e+02 -3.37252583e-01 2.37811194e+02 2.60504387e+00 3.52697554e+01 1.44283299e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.2147 -3.8803 -1.3960 -0.0009 0.0018 0.0023 25.8889 27.5858 30.3859</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">25.8034 27.5005 30.3274 30.8175 47.3088 65.2345 66.9438 122.5126 131.8314 166.8280 175.6111 193.5624 224.8942 234.3798 241.1531 244.8293 257.3424 266.9968 289.4919 304.4577 320.6936 338.7734 366.9649 387.6758 403.8074 423.6357 432.5737 441.1186 465.2685 491.9712 524.3459 532.9178 544.6817 569.4421 596.6187 599.5468 626.8405 659.5176 705.1669 706.8753 714.3570 753.1854 758.0338 811.6402 823.1182 845.1652 858.4889 867.0035 870.1051 882.1866 906.5813 915.9532 923.4623 940.8746 943.4385 958.3892 980.6063 1002.9805 1006.5985 1008.9238 1074.0089 1091.8142 1120.7551 1129.6055 1131.4140 1133.2945 1135.4739 1144.2101 1172.0589 1189.6774 1199.2194 1209.2121 1214.2806 1219.5647 1241.5703 1258.2133 1267.6696 1286.8397 1313.3890 1334.4825 1342.5000 1344.0743 1352.4574 1370.7604 1377.1128 1385.4703 1387.1170 1389.6260 1426.6629 1437.0999 1459.0547 1462.5864 1463.7788 1465.1896 1471.8250 1473.6096 1479.2528 1495.5034 1499.8219 1582.0099 1596.9134 1622.4810 1633.1873 2984.9456 2986.0461 2986.2755 3003.9689 3008.4325 3029.7383 3063.9071 3068.5526 3075.6044 3078.7139 3088.9077 3089.5362 3107.8828 3109.0681 3131.1018 3141.6334 3146.4179 3161.3551 3164.3143 3175.7187</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">6.0547 6.1014 5.4862 8.8271 4.7836 3.6459 5.9897 5.3672 5.6866 4.5138 4.9133 7.5330 1.9798 2.1556 2.0074 1.7161 2.1956 2.0646 4.8248 3.7256 3.2719 5.2122 4.2168 4.6780 4.1752 2.6716 2.5436 2.7551 2.7086 4.7007 3.8552 3.1703 3.7923 5.5773 3.0565 5.1632 4.4708 3.7145 3.7190 4.4144 6.2224 3.3044 5.7841 1.4023 1.5842 1.4619 3.2077 2.5974 1.4430 3.5167 1.3869 3.7038 1.4240 1.4341 1.4064 2.0209 3.8203 1.4805 1.4972 2.9783 1.7903 1.9160 1.8725 1.8383 2.1773 2.1506 1.1482 2.1809 1.6130 1.7696 2.0177 1.7263 1.5623 1.5013 1.5721 1.6441 1.3653 1.7265 1.9521 1.2443 1.2954 1.6137 1.3912 4.5737 2.1763 2.5892 1.2364 1.3432 1.1348 4.7648 2.1828 1.0573 1.1688 2.6570 1.1154 1.0756 1.1688 1.8465 1.5966 6.9992 7.6914 7.6176 7.2677 1.0608 1.0367 1.0367 1.0617 1.0631 1.0995 1.0974 1.0932 1.0979 1.0996 1.0937 1.0941 1.0993 1.0988 1.0889 1.0897 1.0905 1.0932 1.0937 1.0958</array>
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               <property>
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</module>
