<?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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005567</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="8.3728"
                        y3="-1.0963"
                        z3="-0.2585"/>
                  <atom elementType="F"
                        id="a2"
                        x3="7.0069"
                        y3="-2.3323"
                        z3="0.8863"/>
                  <atom elementType="F"
                        id="a3"
                        x3="6.8018"
                        y3="-2.2041"
                        z3="-1.2748"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-9.3816"
                        y3="-1.9745"
                        z3="-0.2284"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.2130"
                        y3="-0.4466"
                        z3="1.5428"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.0746"
                        y3="0.8922"
                        z3="1.4977"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.3597"
                        y3="0.6194"
                        z3="-0.7576"/>
                  <atom elementType="C" id="a8" x3="2.3827" y3="0.3276" z3="0.3461"/>
                  <atom elementType="C" id="a9" x3="1.5298" y3="1.6080" z3="0.4878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8628"
                        y3="-0.4791"
                        z3="-0.8662"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0221"
                        y3="1.3309"
                        z3="0.4670"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3400"
                        y3="-0.6650"
                        z3="-0.8622"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.8889"
                        y3="0.5655"
                        z3="0.2255"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.8080"
                        y3="0.4201"
                        z3="-0.8047"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5291"
                        y3="1.7689"
                        z3="-0.7609"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7563"
                        y3="-0.5175"
                        z3="0.0915"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.3913"
                        y3="1.8656"
                        z3="0.2487"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0519"
                        y3="1.6151"
                        z3="-0.8048"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.1297"
                        y3="-0.2999"
                        z3="-0.0197"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.7646"
                        y3="2.0831"
                        z3="0.1375"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.6338"
                        y3="1.0004"
                        z3="0.0035"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.6193"
                        y3="0.8723"
                        z3="0.3966"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.0590"
                        y3="-1.4576"
                        z3="-0.1615"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.8914"
                        y3="0.1131"
                        z3="0.2309"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.8122"
                        y3="0.5593"
                        z3="-0.6906"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.0983"
                        y3="-1.0074"
                        z3="1.0042"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.0019"
                        y3="-0.1519"
                        z3="-0.8469"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-7.2880"
                        y3="-1.7185"
                        z3="0.8480"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.2398"
                        y3="-1.2908"
                        z3="-0.0776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.7641"
                        y3="2.1179"
                        z3="1.4314"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.7466"
                        y3="2.3041"
                        z3="-0.3339"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.1553"
                        y3="0.0249"
                        z3="-1.7978"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.3090"
                        y3="-1.4808"
                        z3="-0.8898"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.4279"
                        y3="2.3247"
                        z3="0.5261"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.2825"
                        y3="0.7794"
                        z3="1.3652"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.0470"
                        y3="-1.3413"
                        z3="-0.0488"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.0613"
                        y3="-1.1601"
                        z3="-1.8009"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.1354"
                        y3="-0.2239"
                        z3="0.0204"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.0788"
                        y3="-0.0876"
                        z3="-1.7389"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.3184"
                        y3="2.3288"
                        z3="0.1540"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.2105"
                        y3="2.3904"
                        z3="-1.6070"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.2829"
                        y3="-0.7120"
                        z3="1.6213"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.3779"
                        y3="-1.5364"
                        z3="0.0850"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.7626"
                        y3="2.7417"
                        z3="0.3595"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.5144"
                        y3="2.6083"
                        z3="-0.8318"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.3181"
                        y3="1.0853"
                        z3="-1.7264"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.1581"
                        y3="3.0954"
                        z3="0.1575"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.7002"
                        y3="1.1902"
                        z3="-0.0810"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.6589"
                        y3="1.4511"
                        z3="-1.2893"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.3634"
                        y3="-1.3547"
                        z3="1.7241"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.7449"
                        y3="0.1826"
                        z3="-1.5650"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.4731"
                        y3="-2.6062"
                        z3="1.4456"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C 22 H 23 F 4 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.23451279999966</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,21,18,25,26,27,28,9,10,14,11,12,16,24,13,19,29,22,8,23,4,1,2,3,7,6,5/E:(6,7)(8,9)(10,11)(13,14)(24,25,26)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:52FFFFOO1NCCCCCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s7s9;s7s10;s8;s7;s14;s13;s13;s15;s16;s17;s19s20;s6s18;s1s2s3s19;s22;s24;s24;s25;s26;s4s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s5;s16;s17;s18;s18;s20;s21;s25;s26;s27;s28;/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-24207.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=000005567.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005567</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">19 19 19 19 16 16 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 1 1 1 0 0 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 24 24 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">23 23 23 29 8 42 22 11 12 14 9 10 13 11 30 31 12 32 33 34 35 36 37 16 17 15 38 39 18 40 41 19 43 20 44 22 45 46 21 23 21 47 48 24 25 26 27 49 28 50 29 51 29 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.366 1.3659 1.3649 1.3394 1.4354 0.9704 1.2286 1.4668 1.4664 1.4627 1.545 1.5462 1.5296 1.5331 1.0979 1.0985 1.5341 1.0988 1.0968 1.0925 1.0971 1.0977 1.0972 1.394 1.394 1.5301 1.0967 1.0972 1.5312 1.0931 1.0971 1.395 1.0869 1.3949 1.084 1.5222 1.0959 1.0959 1.3948 1.4913 1.3949 1.0863 1.0864 1.4907 1.377 1.3771 1.3949 1.085 1.3948 1.0858 1.3948 1.0861 1.3948 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">8 11 11 12 5 5 5 9 9 10 8 8 8 11 11 30 8 8 8 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 8 8 16 7 7 7 15 15 38 14 14 14 18 18 40 13 13 19 13 13 20 15 15 15 22 22 45 16 16 21 17 17 21 19 19 20 6 6 18 1 1 1 2 2 3 22 22 25 24 24 27 24 24 28 25 25 29 26 26 29 4 4 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">42 12 14 14 9 10 13 10 13 13 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 16 17 17 15 38 39 38 39 39 18 40 41 40 41 41 19 43 43 20 44 44 22 45 46 45 46 46 21 23 23 21 47 47 20 48 48 18 24 24 2 3 19 3 19 19 25 26 26 27 49 49 28 50 50 29 51 51 29 52 52 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">109.1642 111.1135 110.5298 110.5378 107.7747 109.4219 105.4286 108.5827 114.9564 110.513 113.0707 110.2386 110.3406 107.7877 107.3659 107.8472 113.2624 109.6283 110.8891 108.785 107.0494 106.9988 110.7917 112.2823 111.5546 103.8817 110.6577 107.374 111.5736 111.0661 109.5758 109.9718 107.7325 106.747 119.964 119.909 120.127 110.2188 110.5718 109.5633 110.8191 108.4187 107.1688 112.2926 112.621 109.9033 105.4942 108.8808 107.4178 119.94 120.8128 119.2426 119.9296 123.1231 116.9451 113.3971 109.2312 108.3161 107.7205 109.7119 108.355 119.995 119.9998 120.0052 120.0086 120.0326 119.9586 119.9998 121.0855 118.9147 122.2882 119.0917 118.6134 105.1016 105.5441 113.6252 105.5621 113.6044 112.6266 118.686 118.699 122.615 118.6931 122.7598 118.539 118.6921 122.0657 119.2412 119.9997 120.0356 119.9644 120.0013 120.0322 119.9663 120.0073 119.9939 119.9988</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="145">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 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">42 42 42 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 5 5 5 10 10 10 13 13 13 5 5 5 9 9 9 13 13 13 5 5 9 9 10 10 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 17 17 8 8 16 16 7 7 7 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 13 13 43 43 13 13 44 44 15 15 45 45 46 46 16 16 23 23 16 16 16 21 21 21 17 17 47 47 6 6 18 18 22 22 26 26 22 22 25 25 24 24 49 49 24 24 50 50 25 25 51 51 26 26 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">9 10 13 9 34 35 9 34 35 10 36 37 10 36 37 15 38 39 15 38 39 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 16 17 16 17 16 17 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 19 43 19 43 20 44 20 44 18 40 41 18 40 41 18 40 41 22 45 46 22 45 46 22 45 46 21 23 21 23 21 47 21 47 6 24 6 24 6 24 20 48 20 48 1 2 3 1 2 3 19 48 19 48 25 26 25 26 27 49 27 49 28 50 28 50 29 51 29 51 29 52 29 52 4 28 4 28 4 27 4 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">62.876 -55.0202 -173.8861 59.8643 175.518 -63.8959 -177.0307 -61.377 59.2091 -58.9528 64.133 -178.1761 177.9467 -58.9675 58.7234 59.1968 -63.6765 178.4202 -177.3644 59.7623 -58.1411 -68.431 52.2951 171.311 50.0049 170.731 -70.2531 174.3537 -64.9202 54.0957 68.5945 -169.7068 -51.7805 -48.795 72.9037 -169.1701 -175.7408 -54.0421 63.8841 61.5217 -118.5331 -179.9405 0.0047 -56.6141 123.3311 -56.5603 -177.3323 67.7129 -178.6692 60.5588 -54.3961 65.3818 -55.3902 -170.345 54.3705 -69.3365 174.6819 -67.7996 168.4934 52.5118 176.9037 53.1967 -62.7849 179.9402 -0.8516 -0.005 179.2033 -179.94 0.6141 0.0051 -179.4407 -179.8775 -60.9556 58.7637 -57.1491 61.7727 -178.5079 60.2049 179.1268 -61.1538 63.2257 -176.6298 -58.8035 -59.8013 60.3432 178.1696 -174.8316 -54.6871 63.1392 0.0116 179.9282 -179.2091 0.7075 -0.012 -179.8702 179.4674 -0.3908 28.7282 -152.2285 -92.2708 86.7725 149.9767 -30.98 -0.0184 179.9541 -179.935 0.0375 -179.9288 -59.8314 60.1241 -0.0122 120.0852 -119.9593 0.0186 -179.9545 179.8769 -0.0962 149.0701 -31.008 -30.0044 149.9176 179.9249 -1.1296 0.0061 178.9517 -179.9308 -0.2903 -0.0121 179.6285 0.0001 179.7878 -178.9906 0.7971 0.0118 179.9106 -179.6391 0.2597 -179.9408 0.0 0.2714 -179.7879 179.9347 -0.006 0.0359 -179.9048</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 24310 NPrTT= 124929 LenC2= 17271 LenP2D= 52755.</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= 336 RedAO= T EigKep= 6.16D-04 NBF= 336</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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 18 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="150">0.00195 0.00303 0.00370 0.00387 0.00428 0.00565 0.00592 0.00734 0.00899 0.00901 0.01077 0.01643 0.01729 0.01900 0.01966 0.02080 0.02151 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02162 0.02174 0.02209 0.02232 0.02258 0.02290 0.02294 0.02347 0.03136 0.03660 0.03756 0.03996 0.04145 0.04281 0.04431 0.04872 0.04961 0.05047 0.05299 0.05393 0.05599 0.05802 0.06003 0.07047 0.07236 0.08027 0.08102 0.08328 0.08362 0.09140 0.09266 0.09419 0.09434 0.09464 0.09681 0.10430 0.10636 0.12160 0.12507 0.12899 0.13087 0.13690 0.15451 0.15760 0.15964 0.15996 0.15999 0.16003 0.16006 0.16011 0.16064 0.16191 0.17074 0.18631 0.20284 0.21832 0.22001 0.22007 0.22049 0.23034 0.23573 0.23599 0.23932 0.24107 0.24859 0.24992 0.25009 0.25012 0.25060 0.25335 0.26272 0.26847 0.27270 0.27515 0.27857 0.29022 0.29302 0.29632 0.30166 0.30490 0.31589 0.32623 0.33493 0.33689 0.33824 0.33903 0.33928 0.33967 0.34002 0.34018 0.34048 0.34057 0.34196 0.34239 0.34333 0.34503 0.34718 0.35039 0.35229 0.35248 0.35260 0.35275 0.35307 0.35394 0.35516 0.35552 0.37308 0.39372 0.40180 0.42382 0.42605 0.42719 0.43208 0.46035 0.46468 0.46489 0.46706 0.46807 0.47331 0.48704 0.49594 0.49973 0.51622 0.51903 0.53325 0.56017 0.90758</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.21773861D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00077246 0.00000163 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000151 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000049 0.000009 0.007696 0.000773</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.070318e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 24 24 25 25 26 26 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">23 23 23 29 8 42 22 11 12 14 9 10 13 11 30 31 12 32 33 34 35 36 37 16 17 15 38 39 18 40 41 19 43 20 44 22 45 46 21 23 21 47 48 24 25 26 27 49 28 50 29 51 29 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="54">1.4149 1.4235 1.424 1.4052 1.4811 0.9904 1.2672 1.4837 1.4831 1.4864 1.5561 1.5563 1.5313 1.5416 1.1055 1.1049 1.5417 1.1051 1.1054 1.1028 1.1261 1.1264 1.1054 1.4119 1.4198 1.5439 1.1172 1.1082 1.5416 1.1046 1.1056 1.4152 1.0926 1.4104 1.0965 1.5352 1.11 1.1094 1.4118 1.5012 1.4115 1.0949 1.0937 1.503 1.4221 1.4231 1.4098 1.0942 1.4066 1.0946 1.4063 1.0935 1.408 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">8 11 11 12 5 5 5 9 9 10 8 8 8 11 11 30 8 8 8 12 12 32 7 7 7 9 9 34 7 7 7 10 10 36 8 8 16 7 7 7 15 15 38 14 14 14 18 18 40 13 13 19 13 13 20 15 15 15 22 22 45 16 16 21 17 17 21 19 19 20 6 6 18 1 1 1 2 2 3 22 22 25 24 24 27 24 24 28 25 25 29 26 26 29 4 4 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">42 12 14 14 9 10 13 10 13 13 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 16 17 17 15 38 39 38 39 39 18 40 41 40 41 41 19 43 43 20 44 44 22 45 46 45 46 46 21 23 23 21 47 47 20 48 48 18 24 24 2 3 19 3 19 19 25 26 26 27 49 49 28 50 50 29 51 51 29 52 52 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="97">108.5749 110.1995 112.8227 112.2927 109.5683 109.4772 105.8164 109.2469 111.4556 111.2091 111.9591 108.6432 109.4567 110.1093 108.4944 108.101 111.9413 109.4107 108.6625 108.4143 110.1805 108.1565 111.1529 109.5049 110.8037 109.1319 110.2193 105.877 111.1578 111.3571 108.781 109.8956 109.1627 106.342 120.9433 120.2312 118.8253 112.5427 111.4331 107.3847 109.4021 108.6011 107.2823 112.4415 109.9783 108.417 108.4009 109.8952 107.5958 120.0333 118.6622 121.3045 120.8477 120.1132 119.039 113.6907 109.9038 110.5731 107.4648 109.2202 105.6319 121.1252 118.3639 120.5109 120.349 119.9307 119.7203 118.8194 120.3374 120.8432 120.9384 120.249 118.8052 106.1209 106.1047 113.2567 105.1316 112.7904 112.7791 122.691 118.251 119.0577 120.7963 120.5566 118.6469 121.0215 118.0174 120.9611 118.1065 121.9276 119.966 117.9742 121.9951 120.0308 118.4352 118.5212 123.0437</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="144">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 D142 D143 D144</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">42 42 42 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 5 5 5 10 10 10 13 13 13 5 5 5 9 9 9 13 13 13 5 5 9 9 10 10 8 8 8 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 17 17 8 8 16 16 7 7 7 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 13 13 43 43 13 13 44 44 15 15 45 45 46 46 16 16 23 23 16 16 16 21 21 21 17 17 47 47 6 6 18 18 22 22 26 26 22 22 25 25 24 24 49 49 24 24 50 50 25 25 51 51 26 26 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">9 10 13 9 34 35 9 34 35 10 36 37 10 36 37 15 38 39 15 38 39 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 16 17 16 17 16 17 7 34 35 7 34 35 7 34 35 7 36 37 7 36 37 7 36 37 19 43 19 43 20 44 20 44 18 40 41 18 40 41 18 40 41 22 45 46 22 45 46 22 45 46 21 23 21 23 21 47 21 47 6 24 6 24 6 24 20 48 20 48 1 2 3 1 2 3 19 48 19 48 25 26 25 26 27 49 27 49 28 50 28 50 29 51 29 51 29 52 29 52 4 28 4 28 4 27 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">57.3762 -62.4122 177.6526 60.5711 -178.7734 -62.3469 -173.0329 -52.3775 64.049 -60.5927 62.3058 179.1831 172.7144 -64.3871 52.4902 74.7157 -48.6065 -165.8217 -160.0156 76.6622 -40.553 -69.0368 52.7841 170.62 50.8926 172.7134 -69.4506 174.1873 -63.9918 53.8441 69.0855 -170.7143 -52.8265 -50.8999 69.3003 -172.8119 -174.3407 -54.1405 63.7472 0.6474 -179.5313 119.6837 -60.495 -118.1465 61.6748 -56.6057 -177.4808 66.6479 -177.5817 61.5431 -54.3282 64.2965 -56.5786 -172.4499 56.6438 -67.0917 176.6417 -64.1362 172.1283 55.8617 177.6816 53.9461 -62.3205 179.8452 -0.1957 0.0214 179.9806 -179.8962 0.1612 -0.0711 179.9863 -179.799 -58.8987 58.4932 -55.351 65.5493 -177.0588 61.448 -177.6517 -60.2598 74.6536 -164.8537 -48.6224 -47.1479 73.3448 -170.4239 -164.4837 -43.991 72.2403 0.0164 -179.9277 -179.9416 0.1143 0.0834 -179.9066 -179.9734 0.0366 5.7661 -175.2221 -116.09 62.9218 129.7779 -51.2103 -0.0052 179.9826 179.9376 -0.0745 -179.6644 -59.1077 59.8088 0.3912 120.9478 -120.1356 -0.0442 179.968 179.9457 -0.042 178.162 -1.6419 -0.8569 179.3393 -179.7599 0.0718 0.0424 179.8741 179.9054 -0.0489 0.0942 -179.8601 -0.1436 179.8892 -179.9784 0.0544 -0.122 179.9164 179.8309 -0.1307 -179.9034 0.1161 0.0645 -179.916 -179.9649 0.0156 -0.0025</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="8.3728"
                                 y3="-1.0963"
                                 z3="-0.2585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="7.0069"
                                 y3="-2.3323"
                                 z3="0.8863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.8018"
                                 y3="-2.2041"
                                 z3="-1.2748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-9.3816"
                                 y3="-1.9745"
                                 z3="-0.2284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.2130"
                                 y3="-0.4466"
                                 z3="1.5428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.0746"
                                 y3="0.8922"
                                 z3="1.4977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.3597"
                                 y3="0.6194"
                                 z3="-0.7576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3827" y3="0.3276" z3="0.3461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.5298" y3="1.6080" z3="0.4878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8628"
                                 y3="-0.4791"
                                 z3="-0.8662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0221"
                                 y3="1.3309"
                                 z3="0.4670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.3400"
                                 y3="-0.6650"
                                 z3="-0.8622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.8889"
                                 y3="0.5655"
                                 z3="0.2255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.8080"
                                 y3="0.4201"
                                 z3="-0.8047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.5291"
                                 y3="1.7689"
                                 z3="-0.7609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.7563"
                                 y3="-0.5175"
                                 z3="0.0915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.3913"
                                 y3="1.8656"
                                 z3="0.2487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.0519"
                                 y3="1.6151"
                                 z3="-0.8048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.1297"
                                 y3="-0.2999"
                                 z3="-0.0197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.7646"
                                 y3="2.0831"
                                 z3="0.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.6338"
                                 y3="1.0004"
                                 z3="0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.6193"
                                 y3="0.8723"
                                 z3="0.3966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.0590"
                                 y3="-1.4576"
                                 z3="-0.1615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.8914"
                                 y3="0.1131"
                                 z3="0.2309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.8122"
                                 y3="0.5593"
                                 z3="-0.6906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.0983"
                                 y3="-1.0074"
                                 z3="1.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.0019"
                                 y3="-0.1519"
                                 z3="-0.8469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.2880"
                                 y3="-1.7185"
                                 z3="0.8480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.2398"
                                 y3="-1.2908"
                                 z3="-0.0776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.7641"
                                 y3="2.1179"
                                 z3="1.4314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.7466"
                                 y3="2.3041"
                                 z3="-0.3339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.1553"
                                 y3="0.0249"
                                 z3="-1.7978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.3090"
                                 y3="-1.4808"
                                 z3="-0.8898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.4279"
                                 y3="2.3247"
                                 z3="0.5261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.2825"
                                 y3="0.7794"
                                 z3="1.3652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.0470"
                                 y3="-1.3413"
                                 z3="-0.0488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.0613"
                                 y3="-1.1601"
                                 z3="-1.8009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.1354"
                                 y3="-0.2239"
                                 z3="0.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.0788"
                                 y3="-0.0876"
                                 z3="-1.7389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.3184"
                                 y3="2.3288"
                                 z3="0.1540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.2105"
                                 y3="2.3904"
                                 z3="-1.6070">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.2829"
                                 y3="-0.7120"
                                 z3="1.6213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.3779"
                                 y3="-1.5364"
                                 z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.7626"
                                 y3="2.7417"
                                 z3="0.3595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.5144"
                                 y3="2.6083"
                                 z3="-0.8318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.3181"
                                 y3="1.0853"
                                 z3="-1.7264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.1581"
                                 y3="3.0954"
                                 z3="0.1575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.7002"
                                 y3="1.1902"
                                 z3="-0.0810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.6589"
                                 y3="1.4511"
                                 z3="-1.2893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.3634"
                                 y3="-1.3547"
                                 z3="1.7241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.7449"
                                 y3="0.1826"
                                 z3="-1.5650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.4731"
                                 y3="-2.6062"
                                 z3="1.4456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 F 4 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.23451279999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,21,18,25,26,27,28,9,10,14,11,12,16,24,13,19,29,22,8,23,4,1,2,3,7,6,5/E:(6,7)(8,9)(10,11)(13,14)(24,25,26)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:52FFFFOO1NCCCCCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s7s9;s7s10;s8;s7;s14;s13;s13;s15;s16;s17;s19s20;s6s18;s1s2s3s19;s22;s24;s24;s25;s26;s4s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s5;s16;s17;s18;s18;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5130321 0.0394014 0.0379661</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.75713 -13.99544 -10.14355 -10.00921 -9.99596 -9.96594 -9.93573 -9.93321 -9.93057 -9.93015 -9.92942 -9.92695 -9.92614 -9.92376 -9.92146 -9.92093 -9.92092 -9.92072 -9.91663 -9.91558 -9.91408 -9.90093 -9.89809 -9.89621 -1.21705 -1.15469 -1.12298 -1.12014 -0.98273 -0.95112 -0.86393 -0.82117 -0.81211 -0.74829 -0.73835 -0.72223 -0.71464 -0.71396 -0.70094 -0.69281 -0.64678 -0.63753 -0.60897 -0.59214 -0.58828 -0.58535 -0.56742 -0.56011 -0.54537 -0.52313 -0.52035 -0.51895 -0.51710 -0.49977 -0.49707 -0.47320 -0.46729 -0.46096 -0.45477 -0.44514 -0.43254 -0.42886 -0.42732 -0.42377 -0.42120 -0.41348 -0.40975 -0.40717 -0.40156 -0.39681 -0.39389 -0.39153 -0.38763 -0.37848 -0.36854 -0.36490 -0.36085 -0.35933 -0.35617 -0.35355 -0.34935 -0.34345 -0.33962 -0.33824 -0.33064 -0.32809 -0.32414 -0.32260 -0.32098 -0.31716 -0.31558 -0.30640 -0.29689 -0.29008 -0.27181 -0.25925 -0.24952 -0.24416 -0.24279 -0.21898 -0.21315 -0.17719</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.09473 -0.06435 -0.06329 -0.05173 -0.01996 0.03563 0.05293 0.06610 0.06746 0.07017 0.07535 0.08584 0.08911 0.09424 0.09676 0.10495 0.10624 0.10979 0.11597 0.12021 0.12527 0.12713 0.13209 0.13363 0.13591 0.13929 0.14332 0.14355 0.14900 0.15506 0.15817 0.16343 0.16630 0.17347 0.17711 0.18094 0.18429 0.18981 0.19494 0.19593 0.20011 0.20188 0.20769 0.21233 0.22093 0.22226 0.22564 0.23088 0.23598 0.23972 0.25080 0.25147 0.25863 0.26093 0.26447 0.26882 0.27548 0.28423 0.28749 0.29056 0.29898 0.30288 0.30811 0.30872 0.31221 0.31752 0.32109 0.33096 0.33508 0.33540 0.34685 0.34844 0.35612 0.35742 0.36073 0.36130 0.36611 0.37209 0.37607 0.37809 0.38005 0.38718 0.38784 0.39273 0.39698 0.39966 0.40484 0.41074 0.41408 0.41676 0.42278 0.42739 0.43091 0.43981 0.45050 0.45424 0.46495 0.47218 0.47595 0.47835 0.48625 0.49389 0.50431 0.50715 0.51285 0.52006 0.52816 0.53362 0.53985 0.55200 0.57395 0.58438 0.59108 0.59899 0.61899 0.62274 0.63520 0.63933 0.63960 0.65820 0.66518 0.66618 0.68079 0.70427 0.70747 0.71476 0.73258 0.74272 0.76354 0.77535 0.78716 0.79508 0.80711 0.81133 0.82610 0.83246 0.84985 0.86016 0.87067 0.87757 0.88280 0.89363 0.89902 0.90850 0.91572 0.92010 0.92817 0.93966 0.94258 0.94947 0.95653 0.96521 0.96846 0.97245 0.98405 0.98842 1.00437 1.01496 1.01888 1.02720 1.03311 1.04192 1.04876 1.07521 1.08307 1.08408 1.10248 1.11334 1.12180 1.12460 1.13435 1.14039 1.15190 1.16602 1.17393 1.17851 1.18999 1.20962 1.21681 1.23565 1.24141 1.24836 1.29878 1.30340 1.32643 1.34295 1.35860 1.38373 1.41979 1.44195 1.45843 1.47908 1.54090 1.60490 1.69399 1.77292 1.80449 1.88885 1.92910 2.23329 22.26813 22.28360 22.41493 22.46692 22.51819 22.54473 22.54756 22.55793 22.56805 22.59050 22.59252 22.63284 22.65086 22.65245 22.66823 22.67319 22.68332 22.69971 22.72632 22.73769 22.78034 22.80553 31.55760 41.54910 41.56094 52.91980 52.95591 52.97508 53.08640</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="336">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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">-5.0181 3.2969 -2.6569</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5658</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-198.7178 -161.0280 -175.4441</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.8920 7.2961 -4.5422</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.3212 17.3686 2.9525 14.8920 7.2961 -4.5422</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-135.0746 8.5079 -6.6233 -6.4949 217.9201 -55.4833 -27.7688 -16.9496 10.4682 44.8979</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-32089.4207 -1815.1887 -790.3688 324.4104 343.4379 96.1020 -3.1950 -13.8685 -2.4467 -5181.9691 -5026.0046 -445.4926 -269.9728 -35.8021 36.3574</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="8.749847"
                                 y3="-0.238628"
                                 z3="0.938016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="7.229001"
                                 y3="-1.120664"
                                 z3="2.371852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.537682"
                                 y3="-2.06041"
                                 z3="0.338634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-10.191583"
                                 y3="-0.977835"
                                 z3="0.254965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.578716"
                                 y3="-1.370881"
                                 z3="0.559935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.988692"
                                 y3="0.165075"
                                 z3="1.405436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.275794"
                                 y3="0.502579"
                                 z3="-0.789745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.566455"
                                 y3="-0.036352"
                                 z3="-0.082427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.655596"
                                 y3="0.926263"
                                 z3="0.73311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.012086"
                                 y3="-0.162845"
                                 z3="-1.531172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.166929"
                                 y3="0.540346"
                                 z3="0.625904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.508715"
                                 y3="-0.504249"
                                 z3="-1.544947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.02226"
                                 y3="0.438606"
                                 z3="-0.085829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.741128"
                                 y3="0.296748"
                                 z3="-0.930261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.552476"
                                 y3="1.564855"
                                 z3="-0.587852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.050822"
                                 y3="-0.369635"
                                 z3="0.445384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.359572"
                                 y3="1.705596"
                                 z3="-0.630622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.072037"
                                 y3="1.347356"
                                 z3="-0.729568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.390191"
                                 y3="0.087032"
                                 z3="0.42938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.696426"
                                 y3="2.155039"
                                 z3="-0.642443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.725113"
                                 y3="1.347294"
                                 z3="-0.111707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.684874"
                                 y3="0.516468"
                                 z3="0.406669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.45416"
                                 y3="-0.803429"
                                 z3="1.002533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.138398"
                                 y3="0.142185"
                                 z3="0.327525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.976762"
                                 y3="0.541231"
                                 z3="-0.749677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.690759"
                                 y3="-0.640254"
                                 z3="1.380052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.33689"
                                 y3="0.171599"
                                 z3="-0.780978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-8.04454"
                                 y3="-1.021788"
                                 z3="1.366066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.837328"
                                 y3="-0.603769"
                                 z3="0.280206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.978059"
                                 y3="0.906958"
                                 z3="1.790341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.778448"
                                 y3="1.957369"
                                 z3="0.355507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.157723"
                                 y3="0.793732"
                                 z3="-2.064951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.585534"
                                 y3="-0.944493"
                                 z3="-2.062357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.43813"
                                 y3="1.276203"
                                 z3="1.181421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.015387"
                                 y3="-0.450727"
                                 z3="1.128556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.347351"
                                 y3="-1.541177"
                                 z3="-1.13571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.15052"
                                 y3="-0.523301"
                                 z3="-2.590527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.096462"
                                 y3="-0.553112"
                                 z3="-0.298151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.937643"
                                 y3="0.025912"
                                 z3="-1.986718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.340574"
                                 y3="1.879816"
                                 z3="0.449427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.225027"
                                 y3="2.380665"
                                 z3="-1.25836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.646943"
                                 y3="-1.70164"
                                 z3="0.618023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.788202"
                                 y3="-1.344023"
                                 z3="0.86425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.577575"
                                 y3="2.350371"
                                 z3="-1.04896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.594149"
                                 y3="2.326788"
                                 z3="-0.745074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.308184"
                                 y3="0.867288"
                                 z3="-1.701464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.93944"
                                 y3="3.13542"
                                 z3="-1.064953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.764519"
                                 y3="1.687559"
                                 z3="-0.117187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.578186"
                                 y3="1.144789"
                                 z3="-1.570668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.03083"
                                 y3="-0.935967"
                                 z3="2.20173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.998502"
                                 y3="0.469678"
                                 z3="-1.599038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.48515"
                                 y3="-1.623841"
                                 z3="2.165622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 F 4 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.23451279999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,21,18,25,26,27,28,9,10,14,11,12,16,24,13,19,29,22,8,23,4,1,2,3,7,6,5/E:(6,7)(8,9)(10,11)(13,14)(24,25,26)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:52FFFFOO1NCCCCCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s7s9;s7s10;s8;s7;s14;s13;s13;s15;s16;s17;s19s20;s6s18;s1s2s3s19;s22;s24;s24;s25;s26;s4s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s5;s16;s17;s18;s18;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6186353 0.0355624 0.0346806</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= 297 300 300 301 301 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 24310 NPrTT= 124929 LenC2= 16866 LenP2D= 51522.</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= 336 RedAO= T EigKep= 6.81D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 288 289 290 290 290 MxSgAt= 52 MxSgA2= 52.</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">-1454.42040838645</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.60154925386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181140867419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.82358433157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222035077708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.78250539947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.041078932098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.59224137281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.809735973339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.91982105287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.327579680052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93472235874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014901305877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93558502720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000862668455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93592775657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342729367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93593469898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006942415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93585158878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083110197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93585200075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000411967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93585219102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93585252477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93585253839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93585253899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93585253905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.93585253908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1454.93585254</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.450027601388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.609583548536e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.104613730512e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1622212290.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      362046 IEndB=      362046 NGot=  2818572288 MDV=  1215496207</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1215496207 LenY=  1215382870</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  56616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.97427024e+00 1.29710692e+00 -1.04529889e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">9 9 9 9 8 8 7 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039526234 0.017533614 -0.003239722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007562321 -0.026967216 0.037019595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013415259 -0.024325232 -0.039676529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040524967 -0.024279739 -0.005513239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017019839 -0.015060040 0.023622093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030311324 0.001999397 0.045469415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000591925 0.003607570 -0.004973189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002495903 0.007158268 -0.014314280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005203068 0.001361656 -0.004448001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001901821 -0.000331278 -0.007392663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020308448 0.006662166 -0.005008041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010686296 0.008320643 -0.007502465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025867929 0.003657133 0.001851424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003177502 0.012999053 -0.006543369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012215184 0.002804808 0.003445536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000433258 -0.011489491 -0.000092196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006143882 0.011333459 0.000076171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003629213 -0.006646265 -0.006292602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004501481 0.000366568 0.000859629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004575843 0.005500744 -0.000298479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013649691 0.008459518 -0.000928036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019467855 -0.000201671 -0.028880146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012742314 0.023062453 0.003762247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038344722 0.024719490 -0.002652045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022883853 0.000232484 -0.016052421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010400002 -0.021819298 0.013084631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013962537 0.006985859 -0.012243865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143662 -0.015040725 0.010461256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035812053 0.021860419 0.004459503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004082916 0.000954405 0.004903163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571573 0.002377251 -0.004526145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670710 0.003454937 -0.003233281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006073028 -0.004132687 0.001992799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007781940 0.001533423 -0.001549818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005682611 -0.007622383 0.013243956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004805771 -0.011147611 0.012885667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003650367 -0.001941663 -0.004131404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006316380 -0.006659798 0.011107614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000268275 -0.003785230 -0.006521236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004854346 0.000642182 0.005661295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003569245 0.001906214 -0.004328110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017957977 -0.006178728 0.003575059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003904481 -0.004154498 0.001117739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007549830 0.001455852 0.000806372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004443151 0.007317839 -0.002248843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006532355 -0.001104783 -0.005708525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002765436 0.005130901 0.000100454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005703143 -0.001845693 -0.000553388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003220699 0.004130525 -0.002637423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005332741 0.002245926 0.002956668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005731407 0.000537024 -0.003371456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002681647 -0.005577752 0.002398631</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045469415</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012845673</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">-1454.97467563193</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97469235246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016720526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97469239545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97469243665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97469245549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97469246023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97469246044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97469246037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-1454.97469246</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">1.448024498350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.494055350062e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.048306936785e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1622212290.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      362046 IEndB=      362046 NGot=  2818572288 MDV=  1215496207</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1215496207 LenY=  1215382870</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  56616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="336">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="336">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="336">-24.297453 -24.294251 -24.289585 -24.289498 -18.769073 -18.764912 -13.998690 -10.142026 -10.016645 -10.005050 -9.973331 -9.946369 -9.942284 -9.942265 -9.940385 -9.939847 -9.938836 -9.931582 -9.928433 -9.928189 -9.925592 -9.925269 -9.923610 -9.922920 -9.922368 -9.918666 -9.904288 -9.903983 -9.903361 -1.176247 -1.123597 -1.102697 -1.095081 -0.964117 -0.937516 -0.851883 -0.814758 -0.802361 -0.745630 -0.735122 -0.717537 -0.714658 -0.709477 -0.694520 -0.689657 -0.646685 -0.631329 -0.605006 -0.591306 -0.580794 -0.579645 -0.564019 -0.552973 -0.540023 -0.514699 -0.512989 -0.502811 -0.502249 -0.496099 -0.487110 -0.464059 -0.462392 -0.452664 -0.450199 -0.441523 -0.427530 -0.424830 -0.424098 -0.413011 -0.411850 -0.410177 -0.406448 -0.405972 -0.397397 -0.392086 -0.389526 -0.379478 -0.376882 -0.372982 -0.369384 -0.357757 -0.356185 -0.353732 -0.352249 -0.350949 -0.346552 -0.340755 -0.338202 -0.332044 -0.331637 -0.326345 -0.324983 -0.321221 -0.320518 -0.318940 -0.313867 -0.306168 -0.295541 -0.291813 -0.277363 -0.262804 -0.247163 -0.245846 -0.238317 -0.224641 -0.219413 -0.176229 -0.111333 -0.071726 -0.069871 -0.050110 -0.023812 0.025441 0.030634 0.041071 0.047129 0.052666 0.067785 0.072401 0.080737 0.081476 0.087200 0.087611 0.098626 0.102776 0.106127 0.110228 0.115377 0.121903 0.123970 0.124640 0.127571 0.131211 0.134486 0.136955 0.142681 0.145629 0.152667 0.153460 0.161620 0.165988 0.167986 0.173503 0.178825 0.181592 0.183036 0.189220 0.190412 0.198714 0.201235 0.204948 0.209608 0.215260 0.219458 0.225983 0.230337 0.233506 0.241041 0.247996 0.249962 0.256388 0.258155 0.263426 0.271136 0.271881 0.283354 0.291302 0.295545 0.297316 0.299219 0.302186 0.308259 0.311484 0.316447 0.319836 0.324111 0.327148 0.333533 0.334666 0.335736 0.338458 0.346125 0.352466 0.353827 0.359067 0.363249 0.369147 0.375386 0.379866 0.383156 0.386415 0.389147 0.393366 0.395392 0.399498 0.402718 0.408491 0.409981 0.423541 0.426225 0.429277 0.435402 0.448102 0.449814 0.452231 0.458674 0.468772 0.477942 0.479098 0.486408 0.489463 0.498586 0.501175 0.505275 0.516933 0.527084 0.537993 0.560171 0.571727 0.586698 0.588958 0.602736 0.604877 0.607909 0.614297 0.619875 0.624574 0.643407 0.651444 0.675765 0.695992 0.709885 0.717264 0.733521 0.756332 0.765994 0.770657 0.786978 0.791875 0.805403 0.811659 0.819324 0.830457 0.837413 0.851500 0.862563 0.872669 0.875751 0.878343 0.892561 0.898321 0.910134 0.913045 0.927249 0.933188 0.939611 0.940937 0.945748 0.951774 0.957223 0.963812 0.972162 0.978434 0.992614 1.001078 1.003864 1.024787 1.029348 1.042145 1.055855 1.067685 1.075244 1.085150 1.091655 1.092420 1.098235 1.114087 1.125194 1.137631 1.146683 1.157829 1.165885 1.183108 1.187921 1.200555 1.208243 1.232515 1.242739 1.256691 1.267022 1.284973 1.307409 1.318834 1.341910 1.397113 1.420428 1.426320 1.443613 1.478774 1.488064 1.584217 1.674040 1.776374 1.796880 1.871292 1.908116 2.203224 22.260087 22.274944 22.418351 22.451242 22.500562 22.534234 22.540581 22.552228 22.557035 22.578037 22.581924 22.626401 22.638661 22.657652 22.658224 22.661345 22.677495 22.683444 22.690365 22.711035 22.745153 22.778713 31.547492 41.534583 41.562542 52.907981 52.946241 52.968872 53.073872</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="336">37.166666 37.167800 37.167008 37.167115 29.116988 29.117423 22.048935 15.964761 15.957608 15.955972 15.959983 15.954495 15.953468 15.954100 15.954236 15.953163 15.954584 15.957914 15.953516 15.957648 15.954553 15.958087 15.955706 15.954181 15.955363 15.953062 15.957101 15.955669 15.955689 3.299820 3.669036 3.871401 3.884718 2.613963 2.456497 1.724580 1.571325 1.550668 1.569426 1.616404 1.712140 1.654873 1.701227 1.431986 1.593668 1.640727 2.271139 1.661061 1.575730 1.683381 1.398398 1.892612 1.644691 1.583221 1.397245 1.423288 2.712988 2.582943 2.233945 1.407265 1.296337 1.434941 1.426206 1.546204 1.325584 1.311655 1.248121 1.278443 1.906468 1.198928 1.294367 1.560535 1.366271 1.293708 1.379143 1.664859 3.086295 2.951956 1.833976 1.583672 1.703249 2.046301 2.109288 1.972765 2.095590 2.661292 1.928871 1.526529 3.303575 1.861146 1.769028 1.721500 1.750337 1.441407 1.822697 1.378988 1.383425 1.662959 1.408882 1.814653 1.153588 1.721141 1.388653 1.377618 2.016589 2.322794 1.668557 1.855403 1.398143 1.682244 1.468691 1.857357 1.551119 2.391042 3.109012 2.324364 3.919872 1.266131 1.431806 1.433193 1.782954 1.388857 1.476873 1.245538 1.442349 1.707549 1.183255 2.322900 1.340058 1.209758 1.419172 1.383988 1.142325 1.275524 1.305235 1.400531 1.542319 1.336992 1.405757 1.332747 1.467112 1.347217 1.479333 1.407975 1.474388 1.193558 1.470356 1.546981 1.362892 1.283611 1.360283 1.321072 1.800750 1.564517 1.471083 1.690863 1.479591 1.569913 1.385759 1.253947 1.730647 1.618931 1.557790 1.762057 1.692121 1.318197 1.492428 1.589096 1.565077 1.658573 1.356103 1.686416 1.658101 1.828678 1.891829 1.593303 1.711188 2.171621 1.815255 1.915874 1.792798 1.733502 2.008642 1.810663 1.469295 1.773163 1.907341 2.033691 1.766713 1.657078 1.684675 2.134368 1.797378 1.635111 2.100940 2.125006 2.225121 2.190897 2.310849 1.785671 2.189022 2.073178 2.077563 2.014740 2.275537 2.065818 1.876805 1.913147 1.955374 1.923448 2.282416 1.719539 2.162070 2.135519 2.072034 2.318800 2.173565 2.160654 1.993089 2.616023 3.090532 2.449969 2.393218 2.749603 2.733476 2.355836 2.417353 2.244240 1.947509 2.420652 2.185111 2.391602 2.583539 2.357941 2.330528 2.495013 2.820616 3.077534 2.515329 2.323161 2.524356 2.857842 2.651000 2.587261 2.842289 2.874907 2.875251 3.312497 2.797112 2.814264 3.243572 2.738880 2.923378 2.947550 2.971780 2.976086 2.950901 2.982789 3.009851 3.049007 3.281341 2.993627 3.026581 2.969413 3.071216 3.058146 3.044583 2.960339 3.038609 2.754877 2.662620 3.122757 2.836464 2.982830 3.020689 3.411251 2.840562 3.079950 2.773161 3.050491 2.955752 2.690184 2.724416 2.793344 2.833620 2.902235 2.759010 3.021451 2.739557 2.845319 2.858536 2.807022 2.847003 2.822816 3.020972 3.074638 2.986666 2.932581 2.986478 2.967645 3.982001 5.118943 6.294812 5.156814 6.359186 6.418572 6.461589 57.408266 57.404704 57.396793 57.410473 57.407730 57.409275 57.411788 57.404191 57.405255 57.414072 57.404609 57.402159 57.399923 57.385891 57.394096 57.391248 57.391237 57.388421 57.383959 57.398569 57.381448 57.384491 80.072593 105.844137 105.844146 135.443273 135.437252 135.435122 135.432025</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.448024498350D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12874.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:15:18.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="336">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H23F4N1O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.5214703 1.3835209 -1.5501728</array>
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                        y3="-0.50424858"
                        z3="-1.5449467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.02226025"
                        y3="0.4386065"
                        z3="-0.08582944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.74112821"
                        y3="0.29674792"
                        z3="-0.93026061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.55247629"
                        y3="1.56485518"
                        z3="-0.58785244"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.05082206"
                        y3="-0.36963484"
                        z3="0.44538448"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.35957196"
                        y3="1.70559638"
                        z3="-0.63062173"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.07203717"
                        y3="1.34735633"
                        z3="-0.72956754"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.39019113"
                        y3="0.08703162"
                        z3="0.42937993"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.69642604"
                        y3="2.15503941"
                        z3="-0.64244294"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.72511295"
                        y3="1.34729446"
                        z3="-0.11170708"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.68487375"
                        y3="0.51646832"
                        z3="0.40666882"/>
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                        id="a23"
                        x3="7.45416029"
                        y3="-0.80342918"
                        z3="1.00253264"/>
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                        id="a24"
                        x3="-6.13839848"
                        y3="0.14218531"
                        z3="0.3275253"/>
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                        id="a25"
                        x3="-6.97676241"
                        y3="0.54123121"
                        z3="-0.74967741"/>
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                        id="a26"
                        x3="-6.69075864"
                        y3="-0.64025388"
                        z3="1.38005242"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.33688963"
                        y3="0.17159879"
                        z3="-0.7809777"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-8.04454048"
                        y3="-1.02178835"
                        z3="1.36606577"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.83732807"
                        y3="-0.60376926"
                        z3="0.28020604"/>
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                        id="a30"
                        x3="1.97805881"
                        y3="0.90695819"
                        z3="1.79034114"/>
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                        id="a31"
                        x3="1.77844829"
                        y3="1.95736865"
                        z3="0.35550732"/>
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                        x3="2.15772285"
                        y3="0.79373152"
                        z3="-2.0649509"/>
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                        id="a33"
                        x3="2.58553378"
                        y3="-0.94449342"
                        z3="-2.06235677"/>
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                        id="a34"
                        x3="-0.43812952"
                        y3="1.27620347"
                        z3="1.18142082"/>
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                        id="a35"
                        x3="-0.01538686"
                        y3="-0.45072722"
                        z3="1.12855633"/>
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                        id="a36"
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                        y3="-1.54117689"
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                        id="a37"
                        x3="0.15051958"
                        y3="-0.52330135"
                        z3="-2.59052682"/>
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                        id="a38"
                        x3="-2.09646187"
                        y3="-0.55311218"
                        z3="-0.29815094"/>
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                        x3="-1.93764302"
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                        z3="-1.98671785"/>
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                        id="a40"
                        x3="-2.3405738"
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                        z3="0.44942701"/>
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                        id="a41"
                        x3="-2.22502687"
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                        z3="-1.25836036"/>
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                        id="a42"
                        x3="1.64694331"
                        y3="-1.70163991"
                        z3="0.61802256"/>
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                        id="a43"
                        x3="4.78820242"
                        y3="-1.34402319"
                        z3="0.86425005"/>
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                        id="a44"
                        x3="3.57757471"
                        y3="2.35037132"
                        z3="-1.04895999"/>
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                        id="a45"
                        x3="-4.59414934"
                        y3="2.3267875"
                        z3="-0.74507358"/>
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                        id="a46"
                        x3="-4.30818396"
                        y3="0.86728839"
                        z3="-1.70146439"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.93944016"
                        y3="3.13541964"
                        z3="-1.06495345"/>
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                        id="a48"
                        x3="7.76451863"
                        y3="1.68755872"
                        z3="-0.11718698"/>
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                        id="a49"
                        x3="-6.57818604"
                        y3="1.14478947"
                        z3="-1.57066834"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.03082958"
                        y3="-0.93596668"
                        z3="2.20172998"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.99850239"
                        y3="0.46967753"
                        z3="-1.59903752"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.48515002"
                        y3="-1.6238405"
                        z3="2.16562162"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.23451279999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,21,18,25,26,27,28,9,10,14,11,12,16,24,13,19,29,22,8,23,4,1,2,3,7,6,5/E:(6,7)(8,9)(10,11)(13,14)(24,25,26)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:52FFFFOO1NCCCCCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s7s9;s7s10;s8;s7;s14;s13;s13;s15;s16;s17;s19s20;s6s18;s1s2s3s19;s22;s24;s24;s25;s26;s4s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s5;s16;s17;s18;s18;s20;s21;s25;s26;s27;s28;/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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005567</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23F4NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="8.74985"
                        y3="-0.23863"
                        z3="0.93802"/>
                  <atom elementType="F"
                        id="a2"
                        x3="7.2290"
                        y3="-1.12066"
                        z3="2.37185"/>
                  <atom elementType="F"
                        id="a3"
                        x3="7.53768"
                        y3="-2.06041"
                        z3="0.33863"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-10.19158"
                        y3="-0.97784"
                        z3="0.25497"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.57872"
                        y3="-1.37088"
                        z3="0.55994"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.98869"
                        y3="0.16508"
                        z3="1.40544"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.27579"
                        y3="0.50258"
                        z3="-0.78975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.56646"
                        y3="-0.03635"
                        z3="-0.08243"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6556"
                        y3="0.92626"
                        z3="0.73311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.01209"
                        y3="-0.16285"
                        z3="-1.53117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.16693"
                        y3="0.54035"
                        z3="0.6259"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.50872"
                        y3="-0.50425"
                        z3="-1.54495"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.02226"
                        y3="0.43861"
                        z3="-0.08583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.74113"
                        y3="0.29675"
                        z3="-0.93026"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.55248"
                        y3="1.56486"
                        z3="-0.58785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.05082"
                        y3="-0.36964"
                        z3="0.44538"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.35957"
                        y3="1.7056"
                        z3="-0.63062"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.07204"
                        y3="1.34736"
                        z3="-0.72957"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.39019"
                        y3="0.08703"
                        z3="0.42938"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.69643"
                        y3="2.15504"
                        z3="-0.64244"/>
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                        id="a21"
                        x3="6.72511"
                        y3="1.34729"
                        z3="-0.11171"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.68487"
                        y3="0.51647"
                        z3="0.40667"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.45416"
                        y3="-0.80343"
                        z3="1.00253"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.1384"
                        y3="0.14219"
                        z3="0.32753"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.97676"
                        y3="0.54123"
                        z3="-0.74968"/>
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                        id="a26"
                        x3="-6.69076"
                        y3="-0.64025"
                        z3="1.38005"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.33689"
                        y3="0.1716"
                        z3="-0.78098"/>
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                        id="a28"
                        x3="-8.04454"
                        y3="-1.02179"
                        z3="1.36607"/>
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                        id="a29"
                        x3="-8.83733"
                        y3="-0.60377"
                        z3="0.28021"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.97806"
                        y3="0.90696"
                        z3="1.79034"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.77845"
                        y3="1.95737"
                        z3="0.35551"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.15772"
                        y3="0.79373"
                        z3="-2.06495"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.58553"
                        y3="-0.94449"
                        z3="-2.06236"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.43813"
                        y3="1.2762"
                        z3="1.18142"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.01539"
                        y3="-0.45073"
                        z3="1.12856"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.34735"
                        y3="-1.54118"
                        z3="-1.13571"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.15052"
                        y3="-0.5233"
                        z3="-2.59053"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.09646"
                        y3="-0.55311"
                        z3="-0.29815"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.93764"
                        y3="0.02591"
                        z3="-1.98672"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.34057"
                        y3="1.87982"
                        z3="0.44943"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.22503"
                        y3="2.38067"
                        z3="-1.25836"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.64694"
                        y3="-1.70164"
                        z3="0.61802"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.7882"
                        y3="-1.34402"
                        z3="0.86425"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.57758"
                        y3="2.35037"
                        z3="-1.04896"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.59415"
                        y3="2.32679"
                        z3="-0.74507"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.30818"
                        y3="0.86729"
                        z3="-1.70146"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.93944"
                        y3="3.13542"
                        z3="-1.06495"/>
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                        id="a48"
                        x3="7.76452"
                        y3="1.68756"
                        z3="-0.11719"/>
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                        id="a49"
                        x3="-6.57819"
                        y3="1.14479"
                        z3="-1.57067"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.03083"
                        y3="-0.93597"
                        z3="2.20173"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.9985"
                        y3="0.46968"
                        z3="-1.59904"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.48515"
                        y3="-1.62384"
                        z3="2.16562"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
               </bondArray>
               <formula concise="C 22 H 23 F 4 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.23451279999966</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,21,18,25,26,27,28,9,10,14,11,12,16,24,13,19,29,22,8,23,4,1,2,3,7,6,5/E:(6,7)(8,9)(10,11)(13,14)(24,25,26)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:52FFFFOO1NCCCCCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s7s9;s7s10;s8;s7;s14;s13;s13;s15;s16;s17;s19s20;s6s18;s1s2s3s19;s22;s24;s24;s25;s26;s4s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s5;s16;s17;s18;s18;s20;s21;s25;s26;s27;s28;/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-26075.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=000005567-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005567</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">19 19 19 19 16 16 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 1 1 1 0 0 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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">0.000195 0.000061 0.101943 0.023646</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.494701e-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">2542.7492521398</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">788</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C22H23F4NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-8.660795"
                                 y3="-0.606996"
                                 z3="-0.285523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-7.174456"
                                 y3="-2.240278"
                                 z3="-0.805167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-7.440942"
                                 y3="-1.602899"
                                 z3="1.347764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="10.288891"
                                 y3="-1.029088"
                                 z3="0.436962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.486102"
                                 y3="-1.312652"
                                 z3="0.654164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.065452"
                                 y3="-0.823617"
                                 z3="-1.090217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.402822"
                                 y3="0.938047"
                                 z3="0.393029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.45586"
                                 y3="0.114156"
                                 z3="0.257867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.560441"
                                 y3="0.285959"
                                 z3="-1.003125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.870059"
                                 y3="0.963964"
                                 z3="1.422707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.070885"
                                 y3="0.041429"
                                 z3="-0.690101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.367735"
                                 y3="0.691137"
                                 z3="1.635915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.909868"
                                 y3="0.497972"
                                 z3="-0.031112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.870301"
                                 y3="0.851318"
                                 z3="0.612799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.677537"
                                 y3="1.566217"
                                 z3="-0.492151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.952202"
                                 y3="-0.442769"
                                 z3="0.116969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.231457"
                                 y3="1.815539"
                                 z3="-0.451159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.199223"
                                 y3="1.470597"
                                 z3="-0.264588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.289578"
                                 y3="-0.066355"
                                 z3="-0.152192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.566432"
                                 y3="2.183722"
                                 z3="-0.718743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.608878"
                                 y3="1.243671"
                                 z3="-0.570628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.784483"
                                 y3="0.086948"
                                 z3="-0.580758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.368469"
                                 y3="-1.09598"
                                 z3="0.019036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.238319"
                                 y3="-0.166727"
                                 z3="-0.29599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.101362"
                                 y3="0.828976"
                                 z3="0.238977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.765103"
                                 y3="-1.457786"
                                 z3="-0.580231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.460784"
                                 y3="0.548846"
                                 z3="0.486069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="8.117763"
                                 y3="-1.758168"
                                 z3="-0.338227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="8.935487"
                                 y3="-0.74173"
                                 z3="0.191421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.906181"
                                 y3="-0.419527"
                                 z3="-1.780843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.671983"
                                 y3="1.312382"
                                 z3="-1.396658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.001153"
                                 y3="2.037567"
                                 z3="1.196076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.433899"
                                 y3="0.735382"
                                 z3="2.345642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.523891"
                                 y3="0.219011"
                                 z3="-1.601632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.097466"
                                 y3="-1.038234"
                                 z3="-0.41787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.218404"
                                 y3="-0.361144"
                                 z3="2.008926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.013362"
                                 y3="1.359498"
                                 z3="2.429617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.209178"
                                 y3="-0.210267"
                                 z3="0.692081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.089275"
                                 y3="1.340131"
                                 z3="1.582945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.443729"
                                 y3="1.123486"
                                 z3="-1.476719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.367286"
                                 y3="2.627013"
                                 z3="-0.520529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.556787"
                                 y3="-1.615271"
                                 z3="0.814706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.701672"
                                 y3="-1.456034"
                                 z3="0.440046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.438584"
                                 y3="2.563078"
                                 z3="-0.572814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.724356"
                                 y3="2.208898"
                                 z3="-0.905896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.455356"
                                 y3="1.745655"
                                 z3="0.779228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.797263"
                                 y3="3.203569"
                                 z3="-1.043316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-7.646931"
                                 y3="1.520585"
                                 z3="-0.77542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.72271"
                                 y3="1.830403"
                                 z3="0.46467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.086379"
                                 y3="-2.21043"
                                 z3="-0.993713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.141118"
                                 y3="1.300859"
                                 z3="0.895246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.538916"
                                 y3="-2.745046"
                                 z3="-0.549407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 23 F 4 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.23451279999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,17,21,18,25,26,27,28,9,10,14,11,12,16,24,13,19,29,22,8,23,4,1,2,3,7,6,5/E:(6,7)(8,9)(10,11)(13,14)(24,25,26)/CRV:1.3,3.3,4.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.3,28.1/rA:52FFFFOO1NCCCCCC3CCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s7s9;s7s10;s8;s7;s14;s13;s13;s15;s16;s17;s19s20;s6s18;s1s2s3s19;s22;s24;s24;s25;s26;s4s27s28;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s5;s16;s17;s18;s18;s20;s21;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6186354 0.0355624 0.0346806</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= 24310 NPrTT= 124929 LenC2= 16866 LenP2D= 51522.</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= 336 RedAO= T EigKep= 6.81D-04 NBF= 336</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336</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= 289 289 290 290 290 MxSgAt= 52 MxSgA2= 52.</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">-1454.47749483183</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.64646745711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168972625282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.83648159513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.190014138014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1451.22685519666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.609626398465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.57513314911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.348277952455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.95380218090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.378669031783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97204208971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018239908817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97409942665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002057336940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97468835971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000588933058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97470371652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015356806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97459039346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113323063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97458990241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000491048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97459094999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001047581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97459104080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97459106662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97459106867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97459106884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1454.97459106888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1454.97459107</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.448024908901e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.494055748537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.048306996428e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1622212846.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      362602 IEndB=      362602 NGot=  2818572288 MDV=  1215495651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1215495651 LenY=  1215382314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  56616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 2818571428 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1621865784.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 5.89D+02 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.52D+02 3.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 9.53D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 5.48D-04 2.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 7.84D-08 2.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.21D-11 2.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.00D-15 4.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 752 with 159 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 253.73 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">373.285 -6.756 228.142 22.168 1.903 159.765</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">574.625 5.827 475.149 59.941 8.337 281.029</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">PT5095.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T03:26:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-24.29745 -24.29425 -24.28957 -24.28949 -18.76908 -18.76492 -13.99868 -10.14202 -10.01665 -10.00506 -9.97333 -9.94637 -9.94229 -9.94227 -9.94039 -9.93985 -9.93884 -9.93157 -9.92842 -9.92819 -9.92559 -9.92527 -9.92361 -9.92291 -9.92236 -9.91866 -9.90429 -9.90398 -9.90337 -1.17624 -1.12360 -1.10269 -1.09508 -0.96412 -0.93752 -0.85188 -0.81476 -0.80235 -0.74563 -0.73512 -0.71754 -0.71466 -0.70948 -0.69452 -0.68965 -0.64669 -0.63132 -0.60501 -0.59131 -0.58080 -0.57965 -0.56401 -0.55297 -0.54002 -0.51470 -0.51299 -0.50281 -0.50224 -0.49610 -0.48711 -0.46405 -0.46240 -0.45266 -0.45020 -0.44152 -0.42753 -0.42483 -0.42410 -0.41301 -0.41186 -0.41018 -0.40645 -0.40597 -0.39740 -0.39209 -0.38953 -0.37947 -0.37687 -0.37298 -0.36939 -0.35776 -0.35618 -0.35373 -0.35225 -0.35095 -0.34655 -0.34075 -0.33820 -0.33204 -0.33163 -0.32635 -0.32498 -0.32122 -0.32052 -0.31894 -0.31387 -0.30617 -0.29554 -0.29181 -0.27736 -0.26281 -0.24716 -0.24584 -0.23831 -0.22464 -0.21942 -0.17623</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="229">-0.11134 -0.07173 -0.06986 -0.05011 -0.02381 0.02544 0.03063 0.04107 0.04713 0.05267 0.06778 0.07240 0.08073 0.08147 0.08720 0.08762 0.09863 0.10278 0.10613 0.11023 0.11538 0.12190 0.12398 0.12463 0.12756 0.13121 0.13449 0.13695 0.14268 0.14563 0.15266 0.15346 0.16161 0.16600 0.16798 0.17350 0.17883 0.18159 0.18303 0.18922 0.19041 0.19872 0.20124 0.20494 0.20961 0.21527 0.21946 0.22598 0.23032 0.23351 0.24104 0.24796 0.24997 0.25638 0.25815 0.26339 0.27118 0.27188 0.28334 0.29129 0.29553 0.29730 0.29922 0.30217 0.30824 0.31147 0.31647 0.31982 0.32410 0.32715 0.33354 0.33466 0.33572 0.33845 0.34612 0.35247 0.35383 0.35907 0.36325 0.36914 0.37538 0.37985 0.38313 0.38643 0.38918 0.39335 0.39537 0.39949 0.40271 0.40848 0.41000 0.42355 0.42626 0.42930 0.43539 0.44810 0.44981 0.45223 0.45868 0.46875 0.47797 0.47912 0.48643 0.48945 0.49861 0.50118 0.50526 0.51694 0.52708 0.53801 0.56019 0.57167 0.58671 0.58895 0.60272 0.60486 0.60791 0.61430 0.61990 0.62457 0.64339 0.65149 0.67587 0.69601 0.70988 0.71726 0.73351 0.75633 0.76599 0.77066 0.78697 0.79188 0.80540 0.81166 0.81934 0.83046 0.83742 0.85151 0.86257 0.87268 0.87575 0.87835 0.89257 0.89832 0.91014 0.91305 0.92725 0.93318 0.93961 0.94093 0.94574 0.95176 0.95723 0.96383 0.97216 0.97844 0.99260 1.00107 1.00384 1.02475 1.02932 1.04213 1.05586 1.06768 1.07525 1.08515 1.09164 1.09243 1.09822 1.11409 1.12519 1.13762 1.14671 1.15782 1.16588 1.18309 1.18791 1.20056 1.20824 1.23251 1.24270 1.25669 1.26703 1.28498 1.30740 1.31883 1.34191 1.39709 1.42043 1.42630 1.44359 1.47876 1.48807 1.58423 1.67404 1.77635 1.79687 1.87127 1.90811 2.20324 22.26008 22.27495 22.41835 22.45124 22.50057 22.53423 22.54058 22.55223 22.55704 22.57804 22.58193 22.62640 22.63866 22.65765 22.65822 22.66134 22.67750 22.68344 22.69037 22.71104 22.74515 22.77872 31.54751 41.53457 41.56253 52.90799 52.94625 52.96887 53.07388</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">F F F F O O N 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.168594 -0.167226 -0.167696 -0.193874 -0.483146 -0.222846 -0.055333 0.165913 -0.482288 -0.469087 -0.396873 -0.412595 0.442529 -0.347520 -0.411542 -0.492026 -0.397399 -0.533492 0.313822 -0.235508 -0.387161 0.125228 0.237708 0.298374 -0.308303 -0.321230 -0.384989 -0.368714 0.334855 0.233622 0.215668 0.215585 0.231921 0.230222 0.172174 0.167178 0.227793 0.222265 0.195880 0.225630 0.219392 0.333828 0.321844 0.237332 0.248872 0.226020 0.234173 0.266250 0.253296 0.284628 0.261288 0.264152</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">F F F F O O N 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="29">-0.168594 -0.167226 -0.167696 -0.193874 -0.149317 -0.222846 -0.055333 0.165913 -0.032998 -0.021581 0.005523 -0.017624 0.442529 0.070626 0.033479 -0.170182 -0.160067 -0.058600 0.313822 -0.001335 -0.120911 0.125228 0.237708 0.298374 -0.055007 -0.036602 -0.123701 -0.104562 0.334855</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.55913927e+00 2.01985353e+00 2.17581138e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.73284942e+02 -6.75575806e+00 2.28141511e+02 2.21683634e+01 1.90311868e+00 1.59765372e+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">-15.4427 -7.2479 -1.1871 -0.0010 0.0008 0.0012 7.2669 10.0272 15.7049</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">-14.7324 9.8136 14.8774 17.1110 25.3807 35.3732 64.4285 83.3741 92.6482 104.7671 107.0791 123.9939 135.4597 155.3837 188.1357 189.1473 216.6589 231.2279 251.9690 263.9748 278.9507 283.5350 293.5628 301.9313 327.1043 338.7959 353.8086 369.7778 375.2970 387.3915 408.4928 411.0938 414.9173 434.4187 464.6918 475.8362 480.6023 494.5390 504.3804 524.0881 550.7006 568.3052 588.3873 609.0877 624.3036 631.0080 649.9508 688.6472 694.6397 706.5457 723.6599 745.2063 765.6848 788.5638 793.3532 807.8235 812.4674 818.4606 842.0209 881.6095 901.5264 922.3876 926.5373 937.5264 954.3800 959.7661 962.7291 983.5416 989.1338 989.2067 990.7140 993.1821 1004.7869 1005.9963 1007.0087 1021.6849 1040.7350 1058.9792 1061.5381 1093.0286 1101.5740 1107.2444 1112.8281 1123.9900 1134.2726 1143.0283 1146.3914 1157.6153 1182.2722 1188.8885 1201.4308 1205.3120 1210.6060 1236.6031 1252.0158 1263.1917 1272.8341 1289.1955 1294.1870 1299.4453 1303.3779 1314.0319 1318.6000 1328.8477 1339.0216 1343.1337 1365.7538 1373.5091 1380.3433 1390.4751 1395.3500 1410.8183 1430.4887 1432.5370 1432.9445 1445.1160 1456.2643 1469.4424 1473.9364 1478.1629 1485.6658 1491.5762 1572.0135 1600.5786 1600.7584 1612.8509 1616.6204 2786.4395 2799.4073 2887.6481 2965.3020 3002.3932 3004.8679 3006.6386 3007.8665 3019.6544 3032.1136 3057.3554 3070.6637 3074.1827 3074.3195 3125.4247 3151.5374 3155.0727 3158.9281 3175.8180 3178.6641 3181.6344 3183.0299 3559.0470</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">14.8228 7.8113 7.7884 5.3743 6.3723 4.4788 4.9829 6.6694 4.9616 9.5639 3.7491 6.8709 3.8933 3.7077 1.1987 2.7744 2.5461 2.5741 6.1281 3.3039 4.5291 5.7990 4.1420 6.5802 6.6700 3.1632 2.5017 6.2714 7.0745 2.4380 3.2570 2.9397 3.3916 6.1876 3.6689 3.7217 3.9267 3.4785 4.3848 7.4452 3.2019 3.0177 4.9281 11.9127 7.1755 6.2900 3.6908 3.8580 2.4293 2.0181 3.6120 6.0124 3.4081 2.0605 1.7553 1.6745 2.3726 1.3352 1.4765 2.2864 3.3940 1.5562 2.9659 1.5753 1.6709 2.1381 2.3635 3.0756 4.3373 1.6553 1.8747 2.0856 2.6213 1.8783 4.2840 1.8888 2.9023 2.3684 2.2764 2.3436 2.3145 1.3661 2.1516 3.1181 2.3623 1.5363 1.8959 1.4172 1.1125 1.0931 1.5587 1.9592 2.0686 1.9380 1.4413 1.4609 2.1427 1.4162 1.2775 1.3665 1.2867 1.7810 1.3208 1.4647 1.6933 1.3652 1.7071 1.3993 5.8500 7.8267 1.4875 4.0961 2.7984 1.0947 1.1046 1.1828 1.0849 1.0863 1.0805 2.4799 1.1009 2.5636 7.8566 6.3071 7.1362 7.1592 6.4828 1.0719 1.0701 1.0678 1.0605 1.0886 1.0623 1.0741 1.0610 1.0831 1.0849 1.0868 1.1027 1.1027 1.1021 1.0883 1.0923 1.0887 1.0891 1.0967 1.0963 1.0974 1.0925 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0019 0.0004 0.0010 0.0009 0.0024 0.0033 0.0122 0.0273 0.0251 0.0618 0.0253 0.0622 0.0421 0.0527 0.0250 0.0585 0.0704 0.0811 0.2292 0.1356 0.2076 0.2747 0.2103 0.3534 0.4205 0.2139 0.1845 0.5052 0.5871 0.2156 0.3202 0.2927 0.3440 0.6880 0.4668 0.4965 0.5344 0.5012 0.6572 1.2049 0.5721 0.5742 1.0052 2.6039 1.6478 1.4756 0.9186 1.0780 0.6906 0.5936 1.1145 1.9672 1.1772 0.7549 0.6509 0.6438 0.9228 0.5270 0.6168 1.0470 1.6253 0.7801 1.5001 0.8158 0.8967 1.1604 1.2907 1.7529 2.5002 0.9543 1.0841 1.2121 1.5592 1.1200 2.5596 1.1617 1.8521 1.5649 1.5114 1.6496 1.6548 0.9867 1.5699 2.3209 1.7907 1.1826 1.4680 1.1190 0.9162 0.9103 1.3256 1.6770 1.7862 1.7461 1.3312 1.3735 2.0453 1.3868 1.2607 1.3595 1.2879 1.8119 1.3531 1.5239 1.7888 1.4511 1.8760 1.5553 6.5672 8.9157 1.7063 4.8035 3.3739 1.3236 1.3363 1.4553 1.3555 1.3820 1.3831 3.1925 1.4317 3.3605 11.4392 9.5200 10.7739 10.9724 9.9823 4.9036 4.9407 5.2460 5.4940 5.7818 5.6511 5.7206 5.6555 5.8187 5.8767 5.9851 6.1259 6.1400 6.1372 6.2635 6.3921 6.3850 6.4030 6.5168 6.5266 6.5452 6.5215 7.9504</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
