<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216229</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.93792"
                        y3="-2.76261"
                        z3="2.40547"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="8.45911"
                        y3="-0.22788"
                        z3="1.01871"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.18451"
                        y3="1.99153"
                        z3="-2.46884"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-2.77954"
                        y3="4.02761"
                        z3="-2.50647"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-8.02902"
                        y3="0.97438"
                        z3="1.55664"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.92192"
                        y3="0.02281"
                        z3="-0.38545"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.91533"
                        y3="-0.41224"
                        z3="0.93542"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.84416"
                        y3="-2.61825"
                        z3="-0.65015"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.37225"
                        y3="-2.41095"
                        z3="-0.78808"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.54292"
                        y3="-1.06483"
                        z3="0.33309"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.28021"
                        y3="-2.27096"
                        z3="-0.60458"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.02868"
                        y3="-0.86113"
                        z3="0.48617"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.18446"
                        y3="-1.7047"
                        z3="-0.76209"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.29701"
                        y3="-3.91119"
                        z3="-0.60013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.0852"
                        y3="-3.78313"
                        z3="-0.68109"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.70904"
                        y3="-1.80587"
                        z3="-0.8247"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.67291"
                        y3="1.2304"
                        z3="0.39987"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.75545"
                        y3="-1.58914"
                        z3="1.44043"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.7174"
                        y3="0.05738"
                        z3="-0.32062"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.5481"
                        y3="1.90901"
                        z3="-0.32404"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.89446"
                        y3="-0.78415"
                        z3="0.32741"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.12494"
                        y3="-1.41039"
                        z3="1.62573"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.08935"
                        y3="0.25791"
                        z3="-0.15996"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.77771"
                        y3="-0.47436"
                        z3="0.81446"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.26918"
                        y3="-0.3422"
                        z3="0.60224"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.70564"
                        y3="2.31981"
                        z3="-1.65795"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.67365"
                        y3="2.16277"
                        z3="0.31808"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.3135"
                        y3="-0.44407"
                        z3="-0.33818"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.52047"
                        y3="0.22809"
                        z3="1.86944"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.30983"
                        y3="2.97808"
                        z3="-2.35356"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.70471"
                        y3="2.82426"
                        z3="-0.35271"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.50915"
                        y3="3.22446"
                        z3="-1.67906"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.59273"
                        y3="0.00262"
                        z3="-0.02305"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-5.79532"
                        y3="0.67485"
                        z3="2.20686"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.80982"
                        y3="0.55195"
                        z3="1.25004"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.03559"
                        y3="-1.18104"
                        z3="1.32158"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.62798"
                        y3="-2.01084"
                        z3="-1.6402"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.87595"
                        y3="-3.15479"
                        z3="-0.26666"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.05705"
                        y3="-0.60576"
                        z3="-0.78947"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.89488"
                        y3="-4.81123"
                        z3="-0.51319"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.84303"
                        y3="-4.55662"
                        z3="-0.67341"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.49198"
                        y3="-2.60218"
                        z3="-0.76208"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.86916"
                        y3="-1.28743"
                        z3="-1.80562"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.42404"
                        y3="0.96311"
                        z3="1.44202"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.60663"
                        y3="1.82827"
                        z3="0.38209"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.16423"
                        y3="0.62034"
                        z3="-1.08072"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.67435"
                        y3="-1.98122"
                        z3="2.3803"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.62207"
                        y3="0.97819"
                        z3="-0.78663"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.82771"
                        y3="1.83458"
                        z3="1.35015"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.13379"
                        y3="-0.86096"
                        z3="-1.33025"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.70046"
                        y3="0.31562"
                        z3="2.59169"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.1668"
                        y3="3.30346"
                        z3="-3.38778"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.64648"
                        y3="3.04008"
                        z3="0.1554"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.40788"
                        y3="-0.06859"
                        z3="-0.74836"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.99574"
                        y3="1.11055"
                        z3="3.18988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
               </bondArray>
               <formula concise="C26H20Cl4FN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">533.1008031999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H20Cl4FN2O2/c27-19-4-1-18(23(29)11-19)15-35-26(22-8-5-20(28)12-24(22)30)14-33-10-9-32(16-33)13-25(34)17-2-6-21(31)7-3-17/h1-12,16,26H,13-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,31,23,33,34,19,15,14,30,22,16,11,17,13,25,20,32,24,35,12,26,18,21,10,4,2,3,1,5,9,8,7,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,34.1/rA:55ClClClClFOO1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s8s10;s10;s8s9;s8;s9s14;s9;s6;s1s12;s12;s17;s7s16;s18;s19;s2s22s23;s21;s3s20;s20;s25;s25;s26;s27;s4s30s31;s28;s29;s5s33s34;s10;s11;s11;s13;s14;s15;s16;s16;s17;s17;s19;s22;s23;s27;s28;s29;s30;s31;s33;s34;/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-7275.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=000216229.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">000216229</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 35 35 35 19 16 16 14 14 12 12 12 12 12 12 12 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="55">34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 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 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="55">3 3 3 3 1 0 0 2 2 0 0 0 0 0 0 0 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="55">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 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="58">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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 25 25 26 27 27 28 28 29 29 30 30 31 31 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">18 24 26 32 35 10 17 21 11 13 14 13 15 16 11 12 36 37 38 18 19 39 15 40 41 21 42 43 20 44 45 22 23 46 26 27 25 24 47 24 48 28 29 30 31 49 33 50 34 51 32 52 32 53 35 54 35 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.7253 1.7116 1.7182 1.7157 1.3262 1.4439 1.4618 1.2111 1.4781 1.3803 1.4048 1.3821 1.406 1.4678 1.5501 1.5075 1.1171 1.123 1.1182 1.4031 1.4032 1.1066 1.3905 1.084 1.0829 1.551 1.1185 1.121 1.4999 1.1043 1.1089 1.3935 1.3958 1.0957 1.4046 1.4034 1.4699 1.4002 1.0941 1.3998 1.0933 1.409 1.4122 1.3958 1.3966 1.0939 1.3911 1.091 1.3924 1.0962 1.3979 1.0936 1.3991 1.0916 1.4034 1.0934 1.3999 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">10 11 11 13 13 13 15 6 6 6 11 11 12 8 8 8 10 10 37 10 10 18 8 8 9 8 8 15 9 9 14 9 9 9 21 21 42 6 6 6 20 20 44 1 1 12 12 12 23 17 17 26 7 7 16 18 18 24 19 19 24 2 2 22 21 21 28 3 3 20 20 20 31 25 25 33 25 25 34 26 26 32 27 27 32 4 4 30 28 28 35 29 29 35 5 5 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">17 13 14 14 15 16 16 11 12 36 12 36 36 10 37 38 37 38 38 18 19 19 9 39 39 15 40 40 14 41 41 21 42 43 42 43 43 20 44 45 44 45 45 12 22 22 23 46 46 26 27 27 16 25 25 24 47 47 24 48 48 22 23 23 28 29 29 20 30 30 31 49 49 33 50 50 34 51 51 32 52 52 32 53 53 30 31 31 35 54 54 35 55 55 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">115.3521 124.82 126.4074 108.7704 108.7727 124.9248 126.169 102.2508 111.8785 108.8662 109.4879 112.1682 111.8263 111.4757 109.0779 109.951 108.9727 109.9941 107.2648 120.6279 120.919 118.453 107.684 124.992 127.2938 107.477 123.518 129.005 107.2937 123.6958 129.0098 111.2168 110.037 110.0331 110.1041 109.1631 106.1572 104.0172 110.207 107.0581 113.3272 112.3207 109.5969 119.2001 118.591 122.2032 120.6837 119.1679 120.1483 120.435 120.9207 118.639 118.5917 124.7448 116.6629 117.8328 121.2175 120.9497 119.2295 120.5041 120.2664 119.0198 119.3936 121.5861 123.1361 117.1046 119.7505 119.2637 118.7551 121.9784 120.5704 120.0037 119.424 120.4728 120.8265 118.6956 120.6617 119.3635 119.9746 117.8286 121.0948 121.0708 119.1823 120.463 120.3485 119.0188 119.1817 121.7973 118.2561 120.9532 120.7903 118.0157 120.8895 121.0946 118.4622 118.7 122.8377</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="141">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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">17 17 17 10 10 10 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 16 16 13 13 16 16 13 13 13 15 15 15 6 6 6 12 12 12 36 36 36 6 6 11 11 36 36 10 10 19 19 10 10 18 18 8 8 40 40 9 9 42 42 43 43 6 6 44 44 45 45 1 1 12 12 12 12 46 46 17 17 27 27 17 17 26 26 7 7 16 16 18 18 47 47 19 19 48 48 21 21 29 29 21 21 28 28 3 3 20 20 20 20 49 49 25 25 50 50 25 25 51 51 26 26 52 52 27 27 53 53 28 28 54 54 29 29 55 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">10 10 10 17 17 17 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 19 19 19 19 15 15 15 15 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 25 25 25 25 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">11 12 36 20 44 45 10 37 38 10 37 38 9 39 9 39 15 40 15 40 8 39 8 39 14 41 14 41 21 42 43 21 42 43 8 37 38 8 37 38 8 37 38 18 19 18 19 18 19 1 22 1 22 23 46 23 46 9 41 9 41 7 25 7 25 7 25 26 27 26 27 26 27 24 47 24 47 24 48 24 48 3 30 3 30 31 49 31 49 28 29 28 29 2 23 2 23 2 22 2 22 33 50 33 50 34 51 34 51 32 52 32 52 32 53 32 53 35 54 35 54 35 55 35 55 4 31 4 31 4 30 4 30 5 34 5 34 5 33 5 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">163.7796 -79.1508 44.9478 -155.808 -34.0192 85.1101 44.0948 -76.2858 166.3509 -136.5015 103.1179 -14.2454 179.268 -2.6113 -0.2251 177.8957 -179.558 0.4637 -0.0751 179.9466 0.4387 -177.626 176.4522 -1.6125 -0.4849 179.7979 -176.436 3.8469 -53.4643 -175.7443 67.6238 121.8588 -0.4212 -117.0531 -68.46 51.9823 169.3087 172.7672 -66.7904 50.5359 48.0131 168.4555 -74.2182 162.6467 -17.4232 -84.7305 95.1995 40.2219 -139.8481 2.0163 -178.8633 -177.9154 1.2049 178.9518 -0.9172 -1.1166 179.0143 0.3399 -179.963 -179.6835 0.0137 13.6425 -166.0805 135.8836 -43.8393 -107.9542 72.3228 -60.6223 120.2268 179.6841 0.5332 54.8025 -124.3484 178.6651 -1.3698 -0.4604 179.5047 0.3116 -179.6748 -179.8207 0.193 1.946 -178.6755 -178.884 0.4945 178.4315 -2.0646 -0.7343 178.7695 159.6102 -19.3062 -20.6859 160.3978 179.8625 -0.39 -0.1026 179.6449 -179.7908 0.4627 0.1956 -179.551 -179.4417 -0.2767 -0.5528 178.6122 179.8393 -0.2878 0.8844 -179.2426 179.4282 -1.4443 0.0466 179.1741 0.4338 -178.66 -179.0729 1.8333 -0.0651 179.7285 -179.2477 0.5459 -0.575 179.5563 179.5528 -0.3159 -179.8264 -0.3643 1.0459 -179.492 179.5897 0.1285 -1.3155 179.2233 -179.7445 0.3809 0.4616 -179.413 -179.9351 -0.0608 -0.0667 179.8077</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">306</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">330</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">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 35511 NPrTT= 177506 LenC2= 26643 LenP2D= 77381.</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= 422 RedAO= T EigKep= 5.30D-04 NBF= 422</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</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 20 out of a maximum of 306</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="159">0.00110 0.00193 0.00287 0.00426 0.00720 0.00814 0.01076 0.01344 0.01410 0.01474 0.01546 0.01686 0.01740 0.01848 0.01911 0.01943 0.02014 0.02047 0.02050 0.02058 0.02063 0.02071 0.02089 0.02099 0.02101 0.02106 0.02108 0.02110 0.02114 0.02116 0.02119 0.02121 0.02124 0.02130 0.02130 0.02139 0.02141 0.02148 0.02261 0.02482 0.02562 0.03694 0.04344 0.04547 0.04808 0.05156 0.05450 0.05904 0.06442 0.06636 0.07364 0.07640 0.09329 0.09726 0.09839 0.11353 0.13169 0.13383 0.14392 0.15576 0.15890 0.15953 0.15991 0.15994 0.15999 0.16000 0.16001 0.16004 0.16005 0.16018 0.16028 0.16086 0.18616 0.19230 0.20753 0.21988 0.22009 0.22262 0.22398 0.22515 0.22887 0.23022 0.23511 0.23711 0.23884 0.24122 0.24531 0.24630 0.24723 0.24806 0.24969 0.24977 0.25000 0.25007 0.25022 0.25140 0.25300 0.25530 0.26520 0.27043 0.27803 0.28305 0.30572 0.31386 0.31497 0.31753 0.31801 0.31935 0.32442 0.32796 0.33162 0.33255 0.33298 0.33747 0.34057 0.34127 0.34320 0.34345 0.34379 0.34390 0.34406 0.34417 0.34433 0.34451 0.34623 0.34736 0.35322 0.35530 0.35650 0.35717 0.36086 0.37064 0.40115 0.40357 0.40950 0.41550 0.41759 0.41798 0.41857 0.42070 0.42863 0.44420 0.44933 0.45069 0.45287 0.45446 0.45489 0.45667 0.45872 0.45916 0.46367 0.46444 0.46799 0.47991 0.48358 0.48784 0.58300 0.86674 0.96286</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19141415D-08.</array>
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                  <module cmlx:templateRef="l103.deltas">
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.653419e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 19 19 20 20 21 22 22 23 23 25 25 26 27 27 28 28 29 29 30 30 31 31 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">18 24 26 32 35 10 17 21 11 13 14 13 15 16 11 12 36 37 38 18 19 39 15 40 41 21 42 43 20 44 45 22 23 46 26 27 25 24 47 24 48 28 29 30 31 49 33 50 34 51 32 52 32 53 35 54 35 55</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.835 1.8086 1.8242 1.8117 1.3926 1.4684 1.4991 1.2652 1.487 1.3629 1.405 1.3658 1.4061 1.4691 1.5457 1.527 1.1112 1.1038 1.101 1.4141 1.4177 1.0851 1.3833 1.0855 1.0854 1.5627 1.1019 1.1055 1.5073 1.1077 1.1051 1.4056 1.4099 1.095 1.417 1.4203 1.4793 1.4105 1.0926 1.4098 1.0931 1.4264 1.4274 1.408 1.4103 1.0959 1.4058 1.0949 1.4034 1.0944 1.4092 1.0926 1.4094 1.0934 1.4095 1.0932 1.4106 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">10 11 11 13 13 13 15 6 6 6 11 11 12 8 8 8 10 10 37 10 10 18 8 8 9 8 8 15 9 9 14 9 9 9 21 21 42 6 6 6 20 20 44 1 1 12 12 12 23 17 17 26 7 7 16 18 18 24 19 19 24 2 2 22 21 21 28 3 3 20 20 20 31 25 25 33 25 25 34 26 26 32 27 27 32 4 4 30 28 28 35 29 29 35 5 5 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">17 13 14 14 15 16 16 11 12 36 12 36 36 10 37 38 37 38 38 18 19 19 9 39 39 15 40 40 14 41 41 21 42 43 42 43 43 20 44 45 44 45 45 12 22 22 23 46 46 26 27 27 16 25 25 24 47 47 24 48 48 22 23 23 28 29 29 20 30 30 31 49 49 33 50 50 34 51 51 32 52 52 32 53 53 30 31 31 35 54 54 35 55 55 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">113.4102 125.3589 125.6795 108.9592 108.9092 124.8627 125.8111 104.776 113.455 110.0861 109.4401 109.3425 109.5918 112.586 109.1008 107.5872 108.7462 109.8637 108.8925 121.8938 120.6734 117.4062 108.01 124.3457 127.6079 107.1318 122.4769 130.3909 106.9747 122.647 130.3776 111.1491 108.3187 109.6703 110.8458 109.1569 107.6275 107.8222 108.3003 108.6794 110.6034 112.0388 109.2971 119.4262 117.5855 122.9845 121.3915 118.5781 120.0179 123.2693 119.6998 117.0308 118.7379 123.4129 117.835 117.5881 121.2003 121.2116 118.8854 120.7512 120.363 118.7115 119.5498 121.7387 122.7197 117.9902 119.2893 120.2906 116.9079 122.8001 121.9086 118.8766 119.2147 120.6013 121.3794 118.0169 120.8019 118.6857 120.5096 117.9101 120.9829 121.1061 118.5904 120.9954 120.4094 118.8582 119.3815 121.7597 118.1729 121.9761 119.851 118.0367 122.0134 119.9497 118.3852 118.5177 123.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="140">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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">17 17 17 10 10 10 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 16 16 13 13 16 16 13 13 13 15 15 15 6 6 6 12 12 12 36 36 36 6 6 11 11 36 36 10 10 19 19 10 10 18 18 8 8 40 40 9 9 42 42 43 43 6 6 44 44 45 45 1 1 12 12 12 12 46 46 17 17 27 27 17 17 26 26 7 7 16 16 18 18 47 47 19 19 48 48 21 21 29 29 21 21 28 28 3 3 20 20 20 20 49 49 25 25 50 50 25 25 51 51 26 26 52 52 27 27 53 53 28 28 54 54 29 29 55</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">10 10 10 17 17 17 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 19 19 19 19 15 15 15 15 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 25 25 25 25 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">11 12 36 20 44 45 10 37 38 10 37 38 9 39 9 39 15 40 15 40 8 39 8 39 14 41 14 41 21 42 43 21 42 43 8 37 38 8 37 38 8 37 38 18 19 18 19 18 19 1 22 1 22 23 46 23 46 9 41 9 41 7 25 7 25 7 25 26 27 26 27 26 27 24 47 24 47 24 48 24 48 3 30 3 30 31 49 31 49 28 29 28 29 2 23 2 23 2 22 2 22 33 50 33 50 34 51 34 51 32 52 32 52 32 53 32 53 35 54 35 54 35 55 35 55 4 31 4 31 4 30 4 30 5 34 5 34 5 33 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">166.2314 -74.4512 48.7683 -172.5335 -52.8208 65.8148 58.778 -62.046 179.9698 -120.5939 118.5821 0.5979 179.58 -2.4733 -0.9595 176.9872 179.7264 -0.485 0.268 -179.9434 1.28 -176.58 174.2191 -3.6408 -1.1078 179.1857 -173.9632 6.3303 -65.5007 172.4938 55.293 106.2548 -15.7507 -132.9516 -66.5564 54.4705 173.56 171.4637 -67.5094 51.5801 51.4139 172.4408 -68.4698 157.4885 -24.4349 -85.899 92.1776 33.9981 -147.9253 -0.2449 179.0277 -178.3814 0.8911 -178.9467 2.3434 -0.7861 -179.4961 0.5061 -179.8183 -179.2597 0.4158 10.4788 -170.844 131.0036 -50.3193 -110.6166 68.0606 -86.7026 93.2692 155.0535 -24.9747 32.8407 -147.1875 178.8168 -1.1475 -0.4683 179.5674 0.2824 -179.4884 178.9741 -0.7968 -0.5014 179.9349 179.526 -0.0377 -179.9166 0.0401 0.057 -179.9863 175.4481 -4.214 -3.1624 177.1755 179.9234 -0.0806 -0.1124 179.8836 -179.8363 0.1677 -0.0645 179.9395 -179.4883 -0.0654 0.1695 179.5925 179.7867 -0.8224 0.1127 179.5036 -179.6424 0.0157 -0.0648 179.5932 0.027 -179.1817 -179.9296 0.8617 -0.2963 179.7172 -179.7382 0.2753 -0.2516 179.5761 -179.6313 0.1964 179.8924 0.154 0.2348 -179.5036 -179.8733 -0.1363 -0.6598 179.0773 -179.7798 0.1535 0.207 -179.8596 -179.947 0.1198 0.2216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.937919"
                                 y3="-2.762607"
                                 z3="2.405473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.459107"
                                 y3="-0.227881"
                                 z3="1.018712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.184508"
                                 y3="1.991529"
                                 z3="-2.468839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.779544"
                                 y3="4.027609"
                                 z3="-2.506471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-8.029016"
                                 y3="0.97438"
                                 z3="1.556636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.921923"
                                 y3="0.02281"
                                 z3="-0.385447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.915328"
                                 y3="-0.412242"
                                 z3="0.935423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.844162"
                                 y3="-2.618247"
                                 z3="-0.650146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.372253"
                                 y3="-2.410951"
                                 z3="-0.788075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.542923"
                                 y3="-1.064831"
                                 z3="0.333085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.280208"
                                 y3="-2.270956"
                                 z3="-0.604575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.028683"
                                 y3="-0.861129"
                                 z3="0.486174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.184457"
                                 y3="-1.704701"
                                 z3="-0.762087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.297007"
                                 y3="-3.91119"
                                 z3="-0.600134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.085202"
                                 y3="-3.783127"
                                 z3="-0.681094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.709044"
                                 y3="-1.805872"
                                 z3="-0.824696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.672905"
                                 y3="1.230402"
                                 z3="0.399865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.755452"
                                 y3="-1.589138"
                                 z3="1.44043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.717398"
                                 y3="0.057381"
                                 z3="-0.320621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.548104"
                                 y3="1.909011"
                                 z3="-0.32404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.894462"
                                 y3="-0.784151"
                                 z3="0.327413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.124941"
                                 y3="-1.410388"
                                 z3="1.625733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.089351"
                                 y3="0.257913"
                                 z3="-0.159957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.777714"
                                 y3="-0.47436"
                                 z3="0.814455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.269181"
                                 y3="-0.342202"
                                 z3="0.60224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.705635"
                                 y3="2.31981"
                                 z3="-1.657952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.673651"
                                 y3="2.162771"
                                 z3="0.318077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.313501"
                                 y3="-0.444071"
                                 z3="-0.338184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.520473"
                                 y3="0.228087"
                                 z3="1.869441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.309834"
                                 y3="2.978076"
                                 z3="-2.35356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.704707"
                                 y3="2.824255"
                                 z3="-0.352708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.509154"
                                 y3="3.224457"
                                 z3="-1.679061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.592729"
                                 y3="0.002624"
                                 z3="-0.023047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.795323"
                                 y3="0.674848"
                                 z3="2.206859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.809817"
                                 y3="0.551953"
                                 z3="1.25004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.03559"
                                 y3="-1.181035"
                                 z3="1.32158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.627982"
                                 y3="-2.010843"
                                 z3="-1.640198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.875947"
                                 y3="-3.154794"
                                 z3="-0.266656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.057048"
                                 y3="-0.605758"
                                 z3="-0.78947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.894877"
                                 y3="-4.811235"
                                 z3="-0.513185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.843025"
                                 y3="-4.556617"
                                 z3="-0.673409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.491982"
                                 y3="-2.602181"
                                 z3="-0.762082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.869155"
                                 y3="-1.287425"
                                 z3="-1.805623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.424035"
                                 y3="0.963105"
                                 z3="1.44202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.606632"
                                 y3="1.828271"
                                 z3="0.382092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.164228"
                                 y3="0.620336"
                                 z3="-1.080719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.674345"
                                 y3="-1.981222"
                                 z3="2.380298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.622066"
                                 y3="0.978188"
                                 z3="-0.78663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.827708"
                                 y3="1.83458"
                                 z3="1.350153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.13379"
                                 y3="-0.860963"
                                 z3="-1.330249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.700457"
                                 y3="0.315616"
                                 z3="2.591687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.166802"
                                 y3="3.303461"
                                 z3="-3.387782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.64648"
                                 y3="3.04008"
                                 z3="0.155395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.407876"
                                 y3="-0.068587"
                                 z3="-0.748361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.995742"
                                 y3="1.110551"
                                 z3="3.189878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                        </bondArray>
                        <formula concise="C26H20Cl4FN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">533.1008031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20Cl4FN2O2/c27-19-4-1-18(23(29)11-19)15-35-26(22-8-5-20(28)12-24(22)30)14-33-10-9-32(16-33)13-25(34)17-2-6-21(31)7-3-17/h1-12,16,26H,13-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,31,23,33,34,19,15,14,30,22,16,11,17,13,25,20,32,24,35,12,26,18,21,10,4,2,3,1,5,9,8,7,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,34.1/rA:55ClClClClFOO1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s8s10;s10;s8s9;s8;s9s14;s9;s6;s1s12;s12;s17;s7s16;s18;s19;s2s22s23;s21;s3s20;s20;s25;s25;s26;s27;s4s30s31;s28;s29;s5s33s34;s10;s11;s11;s13;s14;s15;s16;s16;s17;s17;s19;s22;s23;s27;s28;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1515911 0.0461060 0.0394811</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="136">-18.89453 -18.88691 -14.23457 -14.23001 -10.13000 -10.12593 -10.10866 -10.09937 -10.09715 -10.09511 -10.08875 -10.08453 -10.06461 -10.06401 -10.06066 -10.05958 -10.05601 -10.04043 -10.03996 -10.03373 -10.02887 -10.02665 -10.02597 -10.02491 -10.01753 -10.01597 -10.01523 -10.01217 -10.01132 -10.00806 -9.29478 -9.28603 -9.27861 -9.27189 -7.11986 -7.11141 -7.10677 -7.10615 -7.10402 -7.09809 -7.09736 -7.09697 -7.09055 -7.08967 -7.08382 -7.08289 -1.25034 -1.12895 -1.11606 -1.07544 -1.01585 -0.94421 -0.94088 -0.91643 -0.91487 -0.91318 -0.88224 -0.86452 -0.85945 -0.84557 -0.83592 -0.81444 -0.81268 -0.79461 -0.78319 -0.77704 -0.77157 -0.73292 -0.72395 -0.70866 -0.69491 -0.68838 -0.68392 -0.66603 -0.66162 -0.64914 -0.63447 -0.62950 -0.62150 -0.61002 -0.59246 -0.58885 -0.58402 -0.58044 -0.56933 -0.56749 -0.56131 -0.55652 -0.55286 -0.54669 -0.54493 -0.53742 -0.53284 -0.52467 -0.52146 -0.51804 -0.51574 -0.50946 -0.50629 -0.50503 -0.50428 -0.49435 -0.49193 -0.48927 -0.47999 -0.47834 -0.47607 -0.47018 -0.46688 -0.45972 -0.45424 -0.44140 -0.43620 -0.43444 -0.42949 -0.42693 -0.42253 -0.42117 -0.41543 -0.41273 -0.39713 -0.38063 -0.37938 -0.37535 -0.37478 -0.36608 -0.35988 -0.35815 -0.35366 -0.34839 -0.34102 -0.33433 -0.32624 -0.32563 -0.31339 -0.30844</array>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0218 -8.2829 -1.4765</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.3253</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.5180 -189.1885 -213.1626</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0503 2.5108 8.6112</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.7717 0.1012 -23.8729 5.0503 2.5108 8.6112</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-319.2567 -153.4646 47.4889 -80.5526 -58.0835 -1.6404 -112.8619 16.4079 -11.5564 -38.0968</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22834.5352 -5418.1757 -2817.2149 1491.5344 -124.5135 1383.1401 986.6091 -547.9822 886.5153 -4844.4961 -4203.7249 -1459.3199 305.5069 -149.9485 387.6780</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.116815"
                                 y3="-2.684962"
                                 z3="2.489823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.61765"
                                 y3="-0.290434"
                                 z3="0.313651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.928851"
                                 y3="3.158379"
                                 z3="-1.681699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.21565"
                                 y3="5.098978"
                                 z3="-2.249361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-8.349464"
                                 y3="0.930567"
                                 z3="1.086557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.768175"
                                 y3="-0.02772"
                                 z3="-0.345091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.118688"
                                 y3="-0.628881"
                                 z3="1.075592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.750387"
                                 y3="-2.768033"
                                 z3="-0.452345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.453285"
                                 y3="-2.697603"
                                 z3="-0.565194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.509062"
                                 y3="-1.121154"
                                 z3="0.296577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.179996"
                                 y3="-2.371063"
                                 z3="-0.55122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.020235"
                                 y3="-0.902798"
                                 z3="0.314694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.311521"
                                 y3="-1.980576"
                                 z3="-0.783521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.273913"
                                 y3="-4.007113"
                                 z3="0.007734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.107154"
                                 y3="-3.96157"
                                 z3="-0.05555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.816479"
                                 y3="-2.163264"
                                 z3="-0.685841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.68172"
                                 y3="1.208511"
                                 z3="0.498363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.857688"
                                 y3="-1.551379"
                                 z3="1.251609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.641296"
                                 y3="-0.063905"
                                 z3="-0.644636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.749993"
                                 y3="2.172678"
                                 z3="-0.190364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.090273"
                                 y3="-1.067658"
                                 z3="0.394341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.252873"
                                 y3="-1.382617"
                                 z3="1.276341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.037575"
                                 y3="0.131023"
                                 z3="-0.655471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.825137"
                                 y3="-0.531122"
                                 z3="0.3083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.47759"
                                 y3="-0.576388"
                                 z3="0.543694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.175381"
                                 y3="3.0897"
                                 z3="-1.18329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.628426"
                                 y3="2.185204"
                                 z3="0.151814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.544722"
                                 y3="-1.012996"
                                 z3="-0.296057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.743028"
                                 y3="0.379152"
                                 z3="1.570367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.296043"
                                 y3="3.985276"
                                 z3="-1.821341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.541404"
                                 y3="3.066159"
                                 z3="-0.464087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.062115"
                                 y3="3.955577"
                                 z3="-1.446815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.845187"
                                 y3="-0.508419"
                                 z3="-0.121388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.036896"
                                 y3="0.888028"
                                 z3="1.761393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.061909"
                                 y3="0.431315"
                                 z3="0.906598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.142088"
                                 y3="-1.273298"
                                 z3="1.334388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.423562"
                                 y3="-2.158078"
                                 z3="-1.606529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.786561"
                                 y3="-3.224463"
                                 z3="-0.210575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.229485"
                                 y3="-0.953332"
                                 z3="-1.12341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.93732"
                                 y3="-4.802816"
                                 z3="0.331706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.848241"
                                 y3="-4.708951"
                                 z3="0.209725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.52657"
                                 y3="-2.999767"
                                 z3="-0.584667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.956702"
                                 y3="-1.724797"
                                 z3="-1.690962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.283628"
                                 y3="0.924353"
                                 z3="1.492177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.697477"
                                 y3="1.627181"
                                 z3="0.617908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.010145"
                                 y3="0.454386"
                                 z3="-1.374081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.871689"
                                 y3="-1.89303"
                                 z3="2.018211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.504648"
                                 y3="0.786787"
                                 z3="-1.394875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.990273"
                                 y3="1.488483"
                                 z3="0.916462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.378359"
                                 y3="-1.739533"
                                 z3="-1.098137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.918725"
                                 y3="0.70107"
                                 z3="2.214229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.65752"
                                 y3="4.684779"
                                 z3="-2.578826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.597162"
                                 y3="3.072252"
                                 z3="-0.179704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.678456"
                                 y3="-0.823857"
                                 z3="-0.754792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.263761"
                                 y3="1.615141"
                                 z3="2.545669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                        </bondArray>
                        <formula concise="C26H20Cl4FN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">533.1008031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20Cl4FN2O2/c27-19-4-1-18(23(29)11-19)15-35-26(22-8-5-20(28)12-24(22)30)14-33-10-9-32(16-33)13-25(34)17-2-6-21(31)7-3-17/h1-12,16,26H,13-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,31,23,33,34,19,15,14,30,22,16,11,17,13,25,20,32,24,35,12,26,18,21,10,4,2,3,1,5,9,8,7,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,34.1/rA:55ClClClClFOO1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s8s10;s10;s8s9;s8;s9s14;s9;s6;s1s12;s12;s17;s7s16;s18;s19;s2s22s23;s21;s3s20;s20;s25;s25;s26;s27;s4s30s31;s28;s29;s5s33s34;s10;s11;s11;s13;s14;s15;s16;s16;s17;s17;s19;s22;s23;s27;s28;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1268904 0.0455469 0.0358505</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= 374 374 374 374 374 MxSgAt= 55 MxSgA2= 55.</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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= 35511 NPrTT= 177506 LenC2= 26003 LenP2D= 74996.</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= 422 RedAO= T EigKep= 6.07D-04 NBF= 422</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</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= 370 370 370 370 370 MxSgAt= 55 MxSgA2= 55.</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">-3199.94952650685</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3199.76764670536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.181879801487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.17873427545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.411087570093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.27554247654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096808201089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.43099366495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155451188411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.44792244459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016928779633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45053914163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002616697041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45126743247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000728290841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45132678795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059355479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45142304804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096260093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45144398640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020938360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45143245028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011536119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45144781297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015362686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45144823463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000421664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45144823896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45144823944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45144823939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.45144823928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000110</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">-3200.45144824</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.190438260969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.614260820671e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.437995462803e+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">IVT=      557976 IEndB=      557976 NGot=   939524096 MDV=   939161267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939161267 LenY=   938982742</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.58231586e+00 -3.25874823e+00 -5.80908507e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="55">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="55">17 17 17 17 9 8 8 7 7 6 6 6 6 6 6 6 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">-0.021424785 -0.033100843 0.028887471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046886923 0.006781601 0.005943958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040623678 -0.001690379 -0.028946806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034717469 0.022516363 -0.022951538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050470247 0.017435030 0.012651612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998465 -0.007032559 -0.002718035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057732555 0.022748475 0.044590679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015337647 0.003528838 -0.001685408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011411685 0.000425271 -0.000897624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001911961 -0.006308730 -0.008355715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013002924 -0.006387508 -0.001814063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003033083 0.000236684 0.003899064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003925852 -0.000813447 -0.000838801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007554936 0.002063283 -0.000291148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008351331 0.000516788 0.000353444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010594179 -0.005421872 -0.014761630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006349756 0.006666430 -0.001901714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015253844 0.020325876 -0.016646230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004587254 0.005368986 -0.007424023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002959586 0.002856505 0.012746775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049838896 -0.024143774 -0.037992591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004396156 -0.002629818 0.003964512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002645325 0.006168053 -0.006917965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026621253 -0.004155031 -0.002929553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005792951 0.001240753 0.002815999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024688604 0.005333535 0.013068035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000209543 -0.000431155 0.007631687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002762491 -0.006478228 -0.007624269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007243309 0.003262264 0.007692566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001760535 0.001582068 -0.006065826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007634870 0.001430962 0.006174706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017852581 -0.012636063 0.013534849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006214215 -0.000356179 -0.005838312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002318971 0.002879039 0.008680653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032571031 -0.012192322 -0.010595053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003541612 -0.005464516 -0.002828332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003397213 0.000203068 0.011039952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009467859 0.005771208 -0.001829619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000549802 -0.015864782 -0.001713133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002173537 0.000132390 0.000297162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002622587 -0.000138023 -0.000151221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009686617 0.004716236 -0.000033885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002769410 -0.003403297 0.007249002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002494389 0.001958094 0.001347195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105495 0.002660841 0.003839084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053600 -0.000501715 0.001063843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378794 0.000220551 -0.000566074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000601118 -0.000034278 0.000145178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001154442 0.000952887 -0.000176780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172272 -0.000998784 -0.002781325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000313672 -0.000795191 -0.001271029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090040 -0.000379066 0.000211885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001692704 0.000153497 -0.000029834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306568 0.001223618 0.001605271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002434111 -0.000001632 -0.000857048</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057732555</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013595502</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49271338334</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49273649853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023115183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49273633105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000167483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49273661400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000282954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49273665359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49273666442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49273666469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49273666476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</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">-3200.49273666</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.188786738996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.585019352162e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.292906878312e+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">IVT=      557976 IEndB=      557976 NGot=   939524096 MDV=   939161267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939161267 LenY=   938982742</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">Fock matrices will be formed incrementally for  20 cycles.</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="422">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422</array>
                     <array dataType="xsd:string" dictRef="x:label" size="422">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="422">-100.810166 -100.800187 -100.791234 -100.788937 -24.385252 -18.895923 -18.890809 -14.239673 -14.234623 -10.136461 -10.132843 -10.114562 -10.106252 -10.102491 -10.100506 -10.090642 -10.087720 -10.075800 -10.070910 -10.066802 -10.066268 -10.058619 -10.051500 -10.050150 -10.041566 -10.037962 -10.036464 -10.035696 -10.030763 -10.023997 -10.021176 -10.019497 -10.018972 -10.017244 -10.016409 -9.289055 -9.279136 -9.270148 -9.267827 -7.114642 -7.104921 -7.101162 -7.100873 -7.096153 -7.093905 -7.091163 -7.090799 -7.082160 -7.081563 -7.079814 -7.079184 -1.218318 -1.134533 -1.092638 -1.057980 -1.021691 -0.924828 -0.919395 -0.916186 -0.889306 -0.884319 -0.882521 -0.858373 -0.851945 -0.847440 -0.835259 -0.815888 -0.814070 -0.793969 -0.785170 -0.775540 -0.774156 -0.734327 -0.732410 -0.712073 -0.697483 -0.691720 -0.688577 -0.662875 -0.659899 -0.652571 -0.634252 -0.628489 -0.627180 -0.609872 -0.591975 -0.588903 -0.582709 -0.578820 -0.570857 -0.564808 -0.559470 -0.556772 -0.553575 -0.547697 -0.544031 -0.539065 -0.528798 -0.524145 -0.519907 -0.511977 -0.509244 -0.506195 -0.504996 -0.503886 -0.498046 -0.492323 -0.488806 -0.485571 -0.475279 -0.473848 -0.472042 -0.470003 -0.456915 -0.455398 -0.452636 -0.437816 -0.434499 -0.431106 -0.427825 -0.421947 -0.420774 -0.416217 -0.406867 -0.403694 -0.394872 -0.383323 -0.377154 -0.373540 -0.370889 -0.364643 -0.361491 -0.354277 -0.351946 -0.350136 -0.347807 -0.335968 -0.329992 -0.326248 -0.316796 -0.313493 -0.228128 -0.199735 -0.169294 -0.166904 -0.158811 -0.151282 -0.149818 -0.148305 -0.131261 -0.130028 -0.123373 -0.085011 -0.082914 -0.082768 -0.066695 -0.061898 -0.053326 -0.047600 -0.036184 -0.034000 -0.028796 -0.023812 -0.020513 -0.013507 -0.012959 -0.007514 0.000633 0.002373 0.005566 0.011873 0.015401 0.019115 0.028649 0.034817 0.038561 0.044484 0.045020 0.046531 0.051381 0.052869 0.058977 0.061857 0.066460 0.073305 0.075966 0.077044 0.079612 0.082831 0.086393 0.093617 0.098826 0.103987 0.118027 0.121242 0.123251 0.128727 0.134325 0.139677 0.149645 0.155125 0.156382 0.160864 0.168664 0.169445 0.171612 0.177192 0.179432 0.186938 0.188421 0.189362 0.194573 0.199580 0.201022 0.204491 0.210849 0.213114 0.216049 0.222703 0.230860 0.231857 0.234436 0.240199 0.242671 0.245593 0.246936 0.250581 0.251634 0.253136 0.254981 0.258265 0.261464 0.267166 0.269648 0.272489 0.279105 0.283990 0.285072 0.287090 0.289225 0.292074 0.294341 0.300783 0.303965 0.306464 0.309365 0.311650 0.314230 0.319411 0.324661 0.328489 0.331374 0.333724 0.335260 0.340374 0.348536 0.352618 0.357841 0.365297 0.371071 0.376012 0.387173 0.391543 0.399645 0.403332 0.416693 0.424665 0.427569 0.431668 0.435366 0.447965 0.448579 0.460223 0.466320 0.473767 0.489956 0.492023 0.500893 0.504542 0.511965 0.520433 0.523520 0.532209 0.541438 0.547437 0.559369 0.562430 0.568052 0.580499 0.587337 0.592593 0.604948 0.608249 0.611329 0.611701 0.615658 0.621294 0.633569 0.644790 0.649259 0.654132 0.659181 0.675735 0.683139 0.688745 0.695706 0.699860 0.710359 0.716353 0.726948 0.741587 0.746546 0.755452 0.774682 0.780867 0.791560 0.793972 0.796360 0.806731 0.808356 0.820909 0.823432 0.832047 0.840967 0.842562 0.857781 0.861620 0.863146 0.876723 0.893944 0.899744 0.908100 0.921067 0.923738 0.928412 0.933990 0.951168 0.956806 0.963990 0.982722 1.004660 1.010106 1.013984 1.025691 1.036336 1.043630 1.047489 1.060421 1.079285 1.087015 1.091516 1.103435 1.120441 1.129587 1.153402 1.156786 1.189834 1.217013 1.219291 1.240111 1.248186 1.270296 1.296748 1.335980 1.349670 1.363750 1.370682 1.402553 1.598143 1.684446 1.826586 5.781082 5.785479 5.792929 5.796924 5.807631 5.818269 5.819933 5.822144 5.824773 5.825631 5.837863 5.874635 8.696498 8.700086 8.773339 8.783843 22.140491 22.170652 22.199958 22.233074 22.306492 22.341858 22.389936 22.404722 22.427301 22.435304 22.440832 22.448001 22.471204 22.476406 22.481871 22.486429 22.525756 22.551495 22.562169 22.564262 22.572581 22.580442 22.601555 22.641823 22.680479 22.683163 31.285163 31.297218 41.426112 41.442815 52.880409 217.592318 217.595889 217.686291 217.697181</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="422">137.016853 137.016830 137.016859 137.016854 37.167371 29.116611 29.117588 22.045389 22.045323 15.954923 15.955677 15.957516 15.955832 15.955478 15.955507 15.958397 15.956319 15.955225 15.955484 15.956456 15.956468 15.957779 15.953478 15.954651 15.954577 15.953993 15.953669 15.954105 15.954256 15.953642 15.953673 15.953968 15.954104 15.954481 15.954465 21.398324 21.398243 21.398222 21.398253 20.479614 20.479171 20.497572 20.497463 20.478900 20.478833 20.497640 20.497547 20.497735 20.498048 20.497807 20.498153 3.660118 1.836903 2.585535 2.405273 2.123376 1.822486 1.829919 1.568306 1.946925 2.299376 2.388919 1.980795 1.991246 2.392794 1.912797 1.808938 1.675266 1.957879 1.912098 1.962992 2.021153 1.687001 1.868008 1.873763 1.761387 1.567640 1.500640 1.526269 1.533575 1.567727 1.763775 1.535329 1.644801 1.351659 1.469261 1.805565 1.386766 1.490242 1.507773 1.431136 1.366666 1.372693 1.447084 1.557147 1.373236 1.446260 1.512009 1.569507 1.561686 1.775198 1.228450 1.933803 1.836974 1.481868 1.526156 1.523069 1.523407 1.600437 1.708781 1.691179 1.736578 1.411421 1.352020 1.342805 1.810897 1.821567 1.811341 1.822179 1.654475 1.644912 1.807931 2.336268 1.824909 1.789715 2.048478 1.379534 2.253832 1.849260 1.806674 2.385054 1.161483 2.417255 2.413863 2.276648 1.829610 2.237058 1.586982 1.650833 1.821216 1.832218 1.904453 1.931502 1.406787 1.641077 1.701504 1.531398 1.587169 1.536580 2.690058 1.879999 2.691276 2.316132 2.417365 2.538549 1.611493 1.818465 1.593460 1.931740 1.603640 1.919885 1.553607 1.771303 1.806357 1.583680 1.663909 1.509461 1.514122 1.603075 1.577301 1.427792 1.440296 1.364130 1.489147 1.548999 1.525350 1.469424 1.469104 1.525523 1.531865 1.304077 1.634912 1.585513 1.417537 1.459697 1.554716 1.285069 1.542633 1.569088 1.233481 1.364913 1.452013 1.547951 1.273717 1.602835 1.384566 1.555854 1.507441 1.703001 1.436714 1.525365 1.682008 1.402924 1.594635 1.962399 1.772033 1.626394 1.791571 1.648300 1.619484 1.395602 1.381098 1.352812 1.479377 1.433481 2.038890 1.495699 1.505158 1.705421 1.874914 1.744191 1.613511 1.776858 1.591854 1.897438 1.794793 1.646729 1.790033 1.854036 1.898162 1.755458 1.832720 1.880016 1.993439 1.996001 2.053425 2.149938 2.043171 2.039072 1.892058 2.133610 1.894261 2.159109 2.047390 1.833969 1.960660 1.976941 2.043334 2.343930 2.107436 1.981633 2.106020 2.192887 1.950403 1.975165 1.835266 1.762652 1.774292 1.885553 1.905936 2.001309 2.165274 2.124872 1.961390 2.226752 2.003989 2.384965 2.262310 2.464058 2.168585 2.752110 2.252410 2.708442 2.751798 2.350622 2.560770 3.290666 2.748453 2.626075 3.037143 2.340370 2.364164 2.177596 2.187427 2.356950 2.788623 2.836247 2.747935 2.450500 2.544862 2.711293 2.840466 2.578682 2.511717 2.963455 3.014842 2.826046 2.716440 2.429868 2.668602 2.557833 2.631586 2.801725 2.679656 2.661162 2.639731 2.461073 2.635867 2.665317 2.786025 2.738182 2.854078 2.836418 2.801139 2.827786 2.763158 2.873613 3.200928 2.755103 2.876881 2.872359 2.854641 2.903511 2.910128 2.963477 2.933105 2.939834 2.962432 3.026736 3.037739 2.964333 3.115453 3.068223 3.054359 3.000821 2.900670 2.984293 2.877563 2.838348 3.056320 3.111527 3.046716 3.104898 3.258273 3.423898 3.159748 2.850293 3.039725 3.095929 3.142495 2.908545 2.925933 3.224773 2.760522 2.982085 3.103751 2.949812 3.191279 3.004987 2.968032 3.168372 2.964167 3.095638 3.173877 3.263428 3.018220 3.161990 3.357963 5.179086 5.239303 6.414676 16.516523 16.517262 16.515982 16.514885 16.571103 16.531960 16.529158 16.572531 16.549480 16.562800 16.521494 16.513263 34.842650 34.841825 34.902426 34.905988 57.409700 57.407453 57.406186 57.397665 57.395395 57.410583 57.409469 57.407396 57.400870 57.405930 57.397442 57.401780 57.400099 57.402983 57.406126 57.392550 57.398751 57.392803 57.395522 57.396944 57.392364 57.396751 57.399049 57.381254 57.385448 57.384821 80.068208 80.075326 105.843066 105.842700 135.435070 561.895369 561.895662 562.003012 562.010458</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.188786738996D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25517.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T21:13:48.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl Cl Cl Cl F O O N N C C C C C C C 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>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.95665850e+00 -3.87388039e+00 -6.32930810e-01</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.2E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.724E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.3128927,4.3422651,-21.6551578,7.7320064,0.7001749,4.3858847</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H20Cl4F1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.7450876 -4.0972572 -0.5708884</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
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                  <atom elementType="Cl"
                        id="a1"
                        x3="4.11681465"
                        y3="-2.6849623"
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000001220 -0.000000915 -0.000003284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000000016 0.000000491 -0.000000492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000000171 0.000003406 0.000000180</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="8.61765002"
                        y3="-0.29043386"
                        z3="0.3136507"/>
                  <atom elementType="Cl"
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                        x3="2.92885058"
                        y3="3.1583786"
                        z3="-1.68169856"/>
                  <atom elementType="Cl"
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                        x3="-2.21564991"
                        y3="5.09897775"
                        z3="-2.24936054"/>
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                        x3="-8.34946397"
                        y3="0.93056663"
                        z3="1.08655672"/>
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                        x3="1.76817523"
                        y3="-0.02771978"
                        z3="-0.34509078"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.11868776"
                        y3="-0.62888142"
                        z3="1.07559232"/>
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                        x3="0.75038652"
                        y3="-2.76803255"
                        z3="-0.45234506"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.45328548"
                        y3="-2.69760274"
                        z3="-0.56519379"/>
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                        id="a10"
                        x3="2.50906182"
                        y3="-1.1211541"
                        z3="0.29657672"/>
                  <atom elementType="C"
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                        x3="2.17999612"
                        y3="-2.37106293"
                        z3="-0.55121979"/>
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                        id="a12"
                        x3="4.02023486"
                        y3="-0.90279761"
                        z3="0.31469413"/>
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                        x3="-0.31152096"
                        y3="-1.98057593"
                        z3="-0.78352137"/>
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                        x3="0.27391272"
                        y3="-4.00711345"
                        z3="0.00773436"/>
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                        id="a15"
                        x3="-1.10715363"
                        y3="-3.96156998"
                        z3="-0.05554956"/>
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                        x3="-2.81647894"
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                        x3="1.68171952"
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                        z3="0.49836337"/>
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                        y3="-1.55137935"
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                        y3="-0.0639052"
                        z3="-0.64463551"/>
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                        id="a20"
                        x3="0.74999311"
                        y3="2.17267788"
                        z3="-0.19036423"/>
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                        id="a21"
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                        y3="-1.0676585"
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                        y3="-1.38261661"
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                        x3="6.03757532"
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                        x3="6.82513736"
                        y3="-0.53112197"
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                        z3="-1.18329046"/>
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                        x3="-6.0368956"
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                        id="a52"
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                        x3="-2.59716197"
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                        x3="-7.67845619"
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                        id="a55"
                        x3="-6.26376115"
                        y3="1.61514093"
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
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                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">533.1008031999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H20Cl4FN2O2/c27-19-4-1-18(23(29)11-19)15-35-26(22-8-5-20(28)12-24(22)30)14-33-10-9-32(16-33)13-25(34)17-2-6-21(31)7-3-17/h1-12,16,26H,13-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,31,23,33,34,19,15,14,30,22,16,11,17,13,25,20,32,24,35,12,26,18,21,10,4,2,3,1,5,9,8,7,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,34.1/rA:55ClClClClFOO1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s8s10;s10;s8s9;s8;s9s14;s9;s6;s1s12;s12;s17;s7s16;s18;s19;s2s22s23;s21;s3s20;s20;s25;s25;s26;s27;s4s30s31;s28;s29;s5s33s34;s10;s11;s11;s13;s14;s15;s16;s16;s17;s17;s19;s22;s23;s27;s28;s29;s30;s31;s33;s34;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216229</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">159</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H20Cl4FN2O2)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="4.11681"
                        y3="-2.68496"
                        z3="2.48982"/>
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                        x3="8.61765"
                        y3="-0.29043"
                        z3="0.31365"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.92885"
                        y3="3.15838"
                        z3="-1.6817"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-2.21565"
                        y3="5.09898"
                        z3="-2.24936"/>
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                        id="a5"
                        x3="-8.34946"
                        y3="0.93057"
                        z3="1.08656"/>
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                        x3="1.76818"
                        y3="-0.02772"
                        z3="-0.34509"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.11869"
                        y3="-0.62888"
                        z3="1.07559"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.75039"
                        y3="-2.76803"
                        z3="-0.45235"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.45329"
                        y3="-2.6976"
                        z3="-0.56519"/>
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                        id="a10"
                        x3="2.50906"
                        y3="-1.12115"
                        z3="0.29658"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1800"
                        y3="-2.37106"
                        z3="-0.55122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.02024"
                        y3="-0.9028"
                        z3="0.31469"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.31152"
                        y3="-1.98058"
                        z3="-0.78352"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.27391"
                        y3="-4.00711"
                        z3="0.00773"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.10715"
                        y3="-3.96157"
                        z3="-0.05555"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.81648"
                        y3="-2.16326"
                        z3="-0.68584"/>
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                        id="a17"
                        x3="1.68172"
                        y3="1.20851"
                        z3="0.49836"/>
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                        id="a18"
                        x3="4.85769"
                        y3="-1.55138"
                        z3="1.25161"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.6413"
                        y3="-0.06391"
                        z3="-0.64464"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.74999"
                        y3="2.17268"
                        z3="-0.19036"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.09027"
                        y3="-1.06766"
                        z3="0.39434"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.25287"
                        y3="-1.38262"
                        z3="1.27634"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.03758"
                        y3="0.13102"
                        z3="-0.65547"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.82514"
                        y3="-0.53112"
                        z3="0.3083"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.47759"
                        y3="-0.57639"
                        z3="0.54369"/>
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                        id="a26"
                        x3="1.17538"
                        y3="3.0897"
                        z3="-1.18329"/>
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                        id="a27"
                        x3="-0.62843"
                        y3="2.1852"
                        z3="0.15181"/>
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                        z3="-0.29606"/>
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                        x3="-4.74303"
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                        z3="1.57037"/>
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                        id="a30"
                        x3="0.29604"
                        y3="3.98528"
                        z3="-1.82134"/>
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                        id="a31"
                        x3="-1.5414"
                        y3="3.06616"
                        z3="-0.46409"/>
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                        id="a32"
                        x3="-1.06211"
                        y3="3.95558"
                        z3="-1.44682"/>
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                        x3="-6.84519"
                        y3="-0.50842"
                        z3="-0.12139"/>
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                        id="a34"
                        x3="-6.0369"
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                        z3="1.76139"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.06191"
                        y3="0.43132"
                        z3="0.9066"/>
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                        id="a36"
                        x3="2.14209"
                        y3="-1.2733"
                        z3="1.33439"/>
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                        x3="2.42356"
                        y3="-2.15808"
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                        id="a39"
                        x3="-0.22949"
                        y3="-0.95333"
                        z3="-1.12341"/>
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                        id="a40"
                        x3="0.93732"
                        y3="-4.80282"
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                        id="a41"
                        x3="-1.84824"
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                        z3="0.20973"/>
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                        id="a42"
                        x3="-3.52657"
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                        id="a43"
                        x3="-2.9567"
                        y3="-1.7248"
                        z3="-1.69096"/>
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                        id="a44"
                        x3="1.28363"
                        y3="0.92435"
                        z3="1.49218"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.69748"
                        y3="1.62718"
                        z3="0.61791"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.01014"
                        y3="0.45439"
                        z3="-1.37408"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.87169"
                        y3="-1.89303"
                        z3="2.01821"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.50465"
                        y3="0.78679"
                        z3="-1.39488"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.99027"
                        y3="1.48848"
                        z3="0.91646"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.37836"
                        y3="-1.73953"
                        z3="-1.09814"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.91873"
                        y3="0.70107"
                        z3="2.21423"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.65752"
                        y3="4.68478"
                        z3="-2.57883"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.59716"
                        y3="3.07225"
                        z3="-0.1797"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.67846"
                        y3="-0.82386"
                        z3="-0.75479"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.26376"
                        y3="1.61514"
                        z3="2.54567"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
               </bondArray>
               <formula concise="C26H20Cl4FN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">533.1008031999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H20Cl4FN2O2/c27-19-4-1-18(23(29)11-19)15-35-26(22-8-5-20(28)12-24(22)30)14-33-10-9-32(16-33)13-25(34)17-2-6-21(31)7-3-17/h1-12,16,26H,13-15H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,31,23,33,34,19,15,14,30,22,16,11,17,13,25,20,32,24,35,12,26,18,21,10,4,2,3,1,5,9,8,7,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,34.1/rA:55ClClClClFOO1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s8s10;s10;s8s9;s8;s9s14;s9;s6;s1s12;s12;s17;s7s16;s18;s19;s2s22s23;s21;s3s20;s20;s25;s25;s26;s27;s4s30s31;s28;s29;s5s33s34;s10;s11;s11;s13;s14;s15;s16;s16;s17;s17;s19;s22;s23;s27;s28;s29;s30;s31;s33;s34;/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-24693.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=000216229-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">000216229</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="55">35 35 35 35 19 16 16 14 14 12 12 12 12 12 12 12 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="55">34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 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 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="55">3 3 3 3 1 0 0 2 2 0 0 0 0 0 0 0 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="55">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 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">0.000152 0.000040 0.076219 0.023205</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.342027e-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">4168.0071185523</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">422</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">968</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">422</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">141</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">141</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">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">55</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H20Cl4FN2O2(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="4.056959"
                                 y3="-3.001541"
                                 z3="1.562173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.195818"
                                 y3="0.483873"
                                 z3="0.358535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.09764"
                                 y3="3.68537"
                                 z3="-0.536346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-3.251945"
                                 y3="5.076676"
                                 z3="-0.552546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-8.777083"
                                 y3="-0.6425"
                                 z3="1.147911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.352268"
                                 y3="0.124368"
                                 z3="-0.315891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.406155"
                                 y3="-1.360342"
                                 z3="0.759902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.66694"
                                 y3="-2.53744"
                                 z3="-1.316797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.531182"
                                 y3="-2.698138"
                                 z3="-1.444474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.230934"
                                 y3="-1.020431"
                                 z3="-0.044541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.036702"
                                 y3="-1.962062"
                                 z3="-1.25488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.705298"
                                 y3="-0.640675"
                                 z3="0.072452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.487719"
                                 y3="-1.81808"
                                 z3="-1.398642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.35098"
                                 y3="-3.90615"
                                 z3="-1.288116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.026629"
                                 y3="-4.00793"
                                 z3="-1.360637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.950532"
                                 y3="-2.32012"
                                 z3="-1.414119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.135579"
                                 y3="1.004935"
                                 z3="0.87776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.632565"
                                 y3="-1.45071"
                                 z3="0.76802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.202669"
                                 y3="0.529486"
                                 z3="-0.554539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.081973"
                                 y3="2.020595"
                                 z3="0.516611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.331711"
                                 y3="-1.670003"
                                 z3="-0.04512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.997844"
                                 y3="-1.13352"
                                 z3="0.873079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.565207"
                                 y3="0.882803"
                                 z3="-0.474742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.445099"
                                 y3="0.045451"
                                 z3="0.240921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.764521"
                                 y3="-1.421966"
                                 z3="0.226607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.375118"
                                 y3="3.251583"
                                 z3="-0.120978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.28104"
                                 y3="1.75801"
                                 z3="0.817487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.788318"
                                 y3="-1.690138"
                                 z3="-0.729688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.121746"
                                 y3="-0.885284"
                                 z3="1.500159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.617293"
                                 y3="4.192791"
                                 z3="-0.455118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.30466"
                                 y3="2.674357"
                                 z3="0.498967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.954513"
                                 y3="3.882572"
                                 z3="-0.136761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.136001"
                                 y3="-1.427352"
                                 z3="-0.428008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-6.463069"
                                 y3="-0.62292"
                                 z3="1.818838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.442956"
                                 y3="-0.900127"
                                 z3="0.842676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.905362"
                                 y3="-1.540191"
                                 z3="0.882131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.232165"
                                 y3="-1.394256"
                                 z3="-2.181031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.747422"
                                 y3="-2.80078"
                                 z3="-1.194201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.535634"
                                 y3="-0.734059"
                                 z3="-1.389257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.110907"
                                 y3="-4.678521"
                                 z3="-1.223591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.667806"
                                 y3="-4.883738"
                                 z3="-1.363859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.553551"
                                 y3="-3.22331"
                                 z3="-1.600718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.16196"
                                 y3="-1.602379"
                                 z3="-2.227956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.794004"
                                 y3="0.37154"
                                 z3="1.719798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.096263"
                                 y3="1.481211"
                                 z3="1.145312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.499849"
                                 y3="1.175163"
                                 z3="-1.091393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.687725"
                                 y3="-1.777255"
                                 z3="1.423982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.935934"
                                 y3="1.791951"
                                 z3="-0.955277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.541926"
                                 y3="0.814843"
                                 z3="1.310857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.55233"
                                 y3="-2.095548"
                                 z3="-1.71904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.32918"
                                 y3="-0.691006"
                                 z3="2.229378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.356965"
                                 y3="5.13623"
                                 z3="-0.94082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.347759"
                                 y3="2.462793"
                                 z3="0.749409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.938033"
                                 y3="-1.619968"
                                 z3="-1.145422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.759536"
                                 y3="-0.218479"
                                 z3="2.790323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a33" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                        </bondArray>
                        <formula concise="C26H20Cl4FN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">533.1008031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20Cl4FN2O2/c27-19-4-1-18(23(29)11-19)15-35-26(22-8-5-20(28)12-24(22)30)14-33-10-9-32(16-33)13-25(34)17-2-6-21(31)7-3-17/h1-12,16,26H,13-15H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,28,29,31,23,33,34,19,15,14,30,22,16,11,17,13,25,20,32,24,35,12,26,18,21,10,4,2,3,1,5,9,8,7,6/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,34.1/rA:55ClClClClFOO1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6;s8s10;s10;s8s9;s8;s9s14;s9;s6;s1s12;s12;s17;s7s16;s18;s19;s2s22s23;s21;s3s20;s20;s25;s25;s26;s27;s4s30s31;s28;s29;s5s33s34;s10;s11;s11;s13;s14;s15;s16;s16;s17;s17;s19;s22;s23;s27;s28;s29;s30;s31;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1268904 0.0455469 0.0358505</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= 35511 NPrTT= 177506 LenC2= 26003 LenP2D= 74996.</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= 422 RedAO= T EigKep= 6.07D-04 NBF= 422</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 422 1.00D-06 EigRej= -1.00D+00 NBFU= 422</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= 370 370 370 370 370 MxSgAt= 55 MxSgA2= 55.</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">-3200.03105961757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3199.78786701196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.243192605608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.17869975605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390832744086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.14402560579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034674150264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.43804868975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294023083968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.48240294390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044354254146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49013389044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007730946542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49217085783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002036967385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49241497709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244119266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49244641389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031436800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49273896083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000292546941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49275916096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020200123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49274964790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009513060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49276212902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012481129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49276252353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000394503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49276253660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49276253784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3200.49276253776</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">-3200.49276253776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-3200.49276254</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.188786825830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.585019348397e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.292906777048e+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">IVT=      558664 IEndB=      558664 NGot=   939524096 MDV=   939160579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939160579 LenY=   938982054</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">Fock matrices will be formed incrementally for  20 cycles.</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=    55.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     56 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111</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= 939523120 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 600000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 1.09D+03 1.75D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 165 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 3.85D+02 5.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 1.92D+00 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">165 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 1.91D-03 2.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 3.95D-07 5.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 4.84D-11 8.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 1.09D-14 1.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 830 with 168 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 347.14 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">522.618 -12.411 309.592 -1.299 -16.093 209.201</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">917.456 -14.480 557.574 11.973 -64.476 404.943</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">PT16252.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T22:21:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="141">-100.81018 -100.80018 -100.79123 -100.78894 -24.38525 -18.89591 -18.89083 -14.23967 -14.23462 -10.13646 -10.13283 -10.11456 -10.10625 -10.10249 -10.10050 -10.09064 -10.08772 -10.07580 -10.07091 -10.06680 -10.06627 -10.05863 -10.05149 -10.05015 -10.04157 -10.03797 -10.03646 -10.03570 -10.03077 -10.02400 -10.02118 -10.01949 -10.01898 -10.01724 -10.01641 -9.28907 -9.27913 -9.27015 -9.26783 -7.11465 -7.10492 -7.10117 -7.10089 -7.09615 -7.09390 -7.09116 -7.09079 -7.08216 -7.08156 -7.07981 -7.07918 -1.21832 -1.13453 -1.09263 -1.05799 -1.02169 -0.92483 -0.91940 -0.91618 -0.88931 -0.88432 -0.88252 -0.85837 -0.85194 -0.84744 -0.83526 -0.81589 -0.81407 -0.79397 -0.78517 -0.77554 -0.77416 -0.73433 -0.73241 -0.71207 -0.69748 -0.69172 -0.68857 -0.66288 -0.65990 -0.65257 -0.63425 -0.62849 -0.62718 -0.60987 -0.59197 -0.58890 -0.58271 -0.57882 -0.57086 -0.56481 -0.55947 -0.55677 -0.55357 -0.54770 -0.54403 -0.53906 -0.52880 -0.52414 -0.51991 -0.51198 -0.50924 -0.50620 -0.50499 -0.50389 -0.49805 -0.49232 -0.48881 -0.48557 -0.47528 -0.47385 -0.47204 -0.47000 -0.45692 -0.45540 -0.45263 -0.43782 -0.43450 -0.43111 -0.42783 -0.42195 -0.42077 -0.41622 -0.40687 -0.40369 -0.39488 -0.38332 -0.37717 -0.37354 -0.37089 -0.36464 -0.36149 -0.35427 -0.35195 -0.35013 -0.34780 -0.33598 -0.33000 -0.32625 -0.31680 -0.31349</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="281">-0.22813 -0.19973 -0.16929 -0.16690 -0.15881 -0.15128 -0.14982 -0.14831 -0.13126 -0.13003 -0.12338 -0.08500 -0.08291 -0.08277 -0.06670 -0.06190 -0.05332 -0.04760 -0.03617 -0.03399 -0.02879 -0.02381 -0.02051 -0.01349 -0.01296 -0.00751 0.00063 0.00238 0.00557 0.01188 0.01540 0.01912 0.02866 0.03482 0.03856 0.04448 0.04502 0.04653 0.05137 0.05287 0.05898 0.06186 0.06646 0.07331 0.07597 0.07703 0.07960 0.08284 0.08639 0.09363 0.09882 0.10402 0.11803 0.12124 0.12327 0.12873 0.13433 0.13970 0.14963 0.15512 0.15637 0.16086 0.16867 0.16945 0.17163 0.17721 0.17943 0.18695 0.18843 0.18938 0.19460 0.19959 0.20103 0.20451 0.21086 0.21310 0.21604 0.22269 0.23086 0.23186 0.23442 0.24023 0.24268 0.24559 0.24693 0.25058 0.25163 0.25312 0.25499 0.25827 0.26147 0.26716 0.26966 0.27249 0.27910 0.28397 0.28505 0.28708 0.28920 0.29208 0.29433 0.30081 0.30396 0.30645 0.30936 0.31166 0.31424 0.31942 0.32466 0.32851 0.33137 0.33371 0.33526 0.34037 0.34854 0.35260 0.35785 0.36529 0.37106 0.37602 0.38719 0.39155 0.39966 0.40335 0.41670 0.42467 0.42757 0.43166 0.43537 0.44796 0.44857 0.46022 0.46632 0.47377 0.48994 0.49202 0.50090 0.50455 0.51195 0.52043 0.52352 0.53220 0.54141 0.54746 0.55938 0.56242 0.56805 0.58052 0.58735 0.59260 0.60492 0.60826 0.61133 0.61171 0.61566 0.62130 0.63358 0.64480 0.64927 0.65412 0.65918 0.67574 0.68315 0.68875 0.69571 0.69989 0.71035 0.71635 0.72696 0.74161 0.74656 0.75546 0.77469 0.78088 0.79158 0.79397 0.79636 0.80673 0.80834 0.82092 0.82344 0.83206 0.84098 0.84257 0.85778 0.86163 0.86313 0.87673 0.89394 0.89974 0.90811 0.92107 0.92377 0.92842 0.93399 0.95118 0.95684 0.96399 0.98272 1.00466 1.01010 1.01400 1.02570 1.03635 1.04363 1.04748 1.06042 1.07928 1.08702 1.09151 1.10341 1.12046 1.12958 1.15340 1.15679 1.18983 1.21701 1.21929 1.24013 1.24819 1.27030 1.29676 1.33599 1.34967 1.36374 1.37068 1.40257 1.59818 1.68443 1.82659 5.78108 5.78550 5.79294 5.79692 5.80762 5.81829 5.81996 5.82215 5.82478 5.82563 5.83789 5.87462 8.69650 8.70009 8.77335 8.78385 22.14049 22.17065 22.19996 22.23307 22.30650 22.34187 22.38994 22.40472 22.42731 22.43530 22.44084 22.44801 22.47120 22.47641 22.48187 22.48643 22.52576 22.55150 22.56217 22.56426 22.57258 22.58044 22.60156 22.64183 22.68048 22.68316 31.28517 31.29722 41.42613 41.44279 52.88041 217.59231 217.59589 217.68628 217.69718</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="55">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="55">Cl Cl Cl Cl F O O N N C C C C C C C 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="55">-0.044043 0.009295 -0.031383 -0.003800 -0.161765 -0.321969 -0.230066 -0.104434 -0.109334 -0.129923 -0.460535 0.569196 0.053583 -0.143175 -0.162110 -0.506618 -0.420944 -0.353602 -0.347873 0.574133 0.142254 -0.189922 -0.214834 -0.132818 0.319189 -0.302175 -0.383058 -0.282487 -0.302844 -0.197580 -0.217540 -0.120157 -0.374765 -0.358553 0.352562 0.250399 0.285304 0.274212 0.359340 0.300903 0.296987 0.270026 0.290298 0.229175 0.252127 0.285602 0.293689 0.274842 0.273259 0.243390 0.282238 0.294080 0.264988 0.281996 0.285238</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Cl Cl Cl Cl F O O N N C C C C C C C 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="35">-0.044043 0.009295 -0.031383 -0.003800 -0.161765 -0.321969 -0.230066 -0.104434 -0.109334 0.120476 0.098981 0.569196 0.412923 0.157728 0.134878 0.053706 0.060358 -0.353602 -0.062271 0.574133 0.142254 0.103767 0.060009 -0.132818 0.319189 -0.302175 -0.109799 -0.039096 -0.020606 0.096500 0.047448 -0.120157 -0.092769 -0.073315 0.352562</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.24686449e+00 -3.99405154e+00 -1.90951034e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.22617908e+02 -1.24107417e+01 3.09591927e+02 -1.29926809e+00 -1.60925421e+01 2.09201439e+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">-4.7770 -1.5321 -0.0009 0.0007 0.0009 2.8019 8.3536 10.9778 17.0540</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="159">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="159">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
