<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178860</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-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="-1.6739"
                        y3="-2.7380"
                        z3="-2.8533"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.2894"
                        y3="-0.7249"
                        z3="-2.1438"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.3047"
                        y3="-2.2038"
                        z3="-2.1264"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.2846"
                        y3="3.2262"
                        z3="-0.4429"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.0513"
                        y3="-1.0960"
                        z3="0.2454"/>
                  <atom elementType="O" id="a6" x3="2.3327" y3="3.0950" z3="0.5788"/>
                  <atom elementType="O" id="a7" x3="4.0526" y3="1.1909" z3="0.0832"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.0918"
                        y3="-0.8287"
                        z3="0.4925"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.3980"
                        y3="-1.1384"
                        z3="0.4267"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.1660"
                        y3="0.5109"
                        z3="0.4137"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0634"
                        y3="1.1169"
                        z3="0.2880"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8497"
                        y3="-1.8504"
                        z3="0.6286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4883"
                        y3="1.0855"
                        z3="0.4606"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.9865"
                        y3="0.0541"
                        z3="0.3019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4056"
                        y3="-2.4521"
                        z3="-0.4933"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.2180"
                        y3="-2.2512"
                        z3="1.9071"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.3044"
                        y3="2.5255"
                        z3="0.1713"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0479"
                        y3="1.4506"
                        z3="1.6852"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.2074"
                        y3="1.2766"
                        z3="-0.7192"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3448"
                        y3="-3.4711"
                        z3="-0.3345"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.0256"
                        y3="-2.0370"
                        z3="-1.8786"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.4171"
                        y3="0.1293"
                        z3="0.2010"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.1571"
                        y3="-3.2703"
                        z3="2.0658"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.7205"
                        y3="-3.8802"
                        z3="0.9451"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.3262"
                        y3="2.0069"
                        z3="1.7297"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.4857"
                        y3="1.8332"
                        z3="-0.6747"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.0451"
                        y3="2.1981"
                        z3="0.5496"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.4601"
                        y3="4.6396"
                        z3="-0.5919"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.4802"
                        y3="-1.0939"
                        z3="0.1495"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.7570"
                        y3="5.2176"
                        z3="-1.2821"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.9810"
                        y3="-2.5209"
                        z3="0.2171"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.7870"
                        y3="-1.7847"
                        z3="2.7894"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.5002"
                        y3="1.3090"
                        z3="2.6139"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.7594"
                        y3="1.1457"
                        z3="-1.6949"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.7972"
                        y3="-3.9604"
                        z3="-1.1926"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4500"
                        y3="-3.5887"
                        z3="3.0620"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.4519"
                        y3="-4.6735"
                        z3="1.0689"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.7611"
                        y3="2.2931"
                        z3="2.6828"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.0322"
                        y3="2.0138"
                        z3="-1.5958"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.0371"
                        y3="2.6390"
                        z3="0.5835"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.3550"
                        y3="4.8329"
                        z3="-1.1932"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.5788"
                        y3="5.0968"
                        z3="0.3964"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.8992"
                        y3="-0.5135"
                        z3="0.9787"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.7798"
                        y3="-0.6398"
                        z3="-0.8013"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.6556"
                        y3="6.2983"
                        z3="-1.4147"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.9012"
                        y3="4.7520"
                        z3="-2.2626"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.6618"
                        y3="5.0159"
                        z3="-0.6991"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.0717"
                        y3="-2.5565"
                        z3="0.1464"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.6716"
                        y3="-2.9937"
                        z3="1.1551"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.5541"
                        y3="-3.1179"
                        z3="-0.5955"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
               </bondArray>
               <formula concise="C 22 H 19 F 3 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.24160959999966</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/C22H19F3N2O4/c1-3-30-20(28)17-18(21(29)31-4-2)26-27(19(17)14-10-6-5-7-11-14)16-13-9-8-12-15(16)22(23,24)25/h5-13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,27,25,26,24,23,18,19,20,16,13,15,12,11,14,10,17,22,21,1,2,3,9,8,6,7,4,5/E:(6,7)(10,11)(23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,28.1,29.1/rA:50FFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s8;s10;s9s11;s12;s12;s4s6s11;s13;s13;s15;s1s2s3s15;s5s7s14;s16;s20s23;s18;s19;s25s26;s4;s5;s28;s29;s16;s18;s19;s20;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/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-17820.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=000178860.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000178860</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 4 4 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 23 23 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">21 21 21 17 28 22 29 17 22 9 10 12 14 11 13 14 17 15 16 18 19 22 20 21 23 32 25 33 26 34 24 35 24 36 37 27 38 27 39 40 30 41 42 31 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3645 1.3644 1.3634 1.3814 1.432 1.3804 1.4321 1.2441 1.2429 1.344 1.3665 1.396 1.3357 1.3764 1.4425 1.4078 1.4338 1.3891 1.3895 1.395 1.3948 1.4361 1.3949 1.4952 1.3949 1.0871 1.3948 1.0874 1.3949 1.0816 1.395 1.0865 1.3948 1.0861 1.0861 1.395 1.086 1.3946 1.0861 1.0861 1.5139 1.0953 1.0954 1.5138 1.0954 1.0954 1.0935 1.095 1.0951 1.0936 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">17 22 9 9 10 8 8 8 11 10 10 14 8 8 15 10 10 18 9 9 11 12 12 20 12 12 23 4 4 6 13 13 25 13 13 26 15 15 24 1 1 1 2 2 3 5 5 7 16 16 24 20 20 23 18 18 27 19 19 27 25 25 26 4 4 4 30 30 41 5 5 5 31 31 43 28 28 28 45 45 46 29 29 29 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">28 29 10 12 12 14 11 13 13 14 17 17 15 16 16 18 19 19 11 22 22 20 21 21 23 32 32 6 11 11 25 33 33 26 34 34 24 35 35 2 3 15 3 15 15 7 14 14 24 36 36 23 37 37 27 38 38 27 39 39 26 40 40 30 41 42 41 42 42 31 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">117.1574 117.0611 113.9807 119.4442 126.5751 103.1236 105.5679 124.1645 130.2676 104.6192 126.1641 129.2167 120.5413 118.6567 120.8021 120.0332 119.9773 119.9895 112.7085 119.4873 127.8042 119.5991 121.7549 118.646 119.5948 121.1899 119.2153 121.576 114.2315 124.1924 120.0013 120.9024 119.0963 120.0083 122.2021 117.1707 120.0013 121.2955 118.7031 105.2692 105.7182 113.4812 105.7223 113.4482 112.4815 121.7563 114.1371 124.1066 120.0009 120.0073 119.9918 120.0018 120.0095 119.9887 119.998 120.0069 119.9949 119.9986 120.0252 119.9435 120.0042 119.9954 119.9983 109.0108 109.3553 109.3516 109.8273 109.8227 109.4573 109.008 109.3734 109.3667 109.8222 109.8184 109.4365 110.9813 110.5965 110.562 108.8966 108.8564 106.8335 110.9619 110.5961 110.5992 108.8523 108.8518 106.8656</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">28 28 17 17 17 29 29 22 22 22 10 12 9 9 12 12 9 9 10 10 8 8 8 8 13 13 8 8 11 11 10 10 17 17 10 10 14 14 8 8 16 16 8 8 15 15 10 10 19 19 10 10 18 18 9 9 11 11 12 12 21 21 12 12 12 20 20 20 12 12 32 32 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 18 18 38 38 19 19 39 39 4 4 4 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">17 17 28 28 28 22 22 29 29 29 9 9 10 10 10 10 12 12 12 12 14 14 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">6 11 30 41 42 7 14 31 43 44 14 14 11 13 11 13 15 16 15 16 11 22 14 17 14 17 18 19 18 19 9 22 9 22 4 6 4 6 20 21 20 21 23 32 23 32 25 33 25 33 26 34 26 34 5 7 5 7 24 35 24 35 1 2 3 1 2 3 24 36 24 36 27 38 27 38 27 39 27 39 23 37 23 37 20 37 20 37 26 40 26 40 25 40 25 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">0.0025 179.9816 179.9981 59.9139 -59.9255 -0.004 179.987 -179.9983 59.9145 -59.9197 0.0209 179.9878 -0.0286 179.9538 -179.9927 -0.0103 -89.9822 90.0324 89.9801 -90.0053 -0.005 179.9649 0.0227 -179.9794 -179.9582 0.0397 90.0451 -89.981 -89.9771 89.9968 -0.0116 -179.9785 179.9907 0.0238 -29.9858 149.9927 150.0115 -30.01 -179.9925 -0.0309 -0.0074 179.9543 179.9995 -0.0144 0.014 -179.9998 179.9607 0.025 -0.0131 -179.9489 -179.9478 -9.2244 0.0261 170.7495 0.0509 -179.9584 -179.9842 0.0065 -0.0015 179.9817 -179.9643 0.0189 -179.9597 -59.8667 60.0775 0.0023 120.0952 -119.9606 -0.0119 -179.9865 -179.9983 0.0271 0.0037 -179.8709 179.9407 0.066 -0.0298 177.8917 -171.2102 6.7112 0.0035 179.9899 -179.9801 0.0063 0.0032 -179.9832 179.9778 -0.0086 -0.0074 -179.4845 179.8673 0.3902 0.0204 179.4974 -177.9028 1.5743 -179.8671 -58.8923 59.2321 -60.0746 60.9003 179.0246 60.3477 -178.6775 -60.5531 179.9924 -59.1019 59.0853 -60.1977 60.708 178.8952 60.193 -178.9014 -60.7142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">263</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 25200 NPrTT= 131013 LenC2= 20911 LenP2D= 63389.</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= 348 RedAO= T EigKep= 6.06D-04 NBF= 348</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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 28 out of a maximum of 263</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="144">0.00091 0.00293 0.00482 0.00584 0.00587 0.00826 0.01087 0.01230 0.01442 0.01754 0.01799 0.01938 0.01960 0.02053 0.02072 0.02103 0.02136 0.02150 0.02155 0.02156 0.02157 0.02157 0.02158 0.02163 0.02167 0.02173 0.02187 0.02199 0.02206 0.02261 0.02339 0.02541 0.03029 0.03190 0.03568 0.05328 0.05478 0.05543 0.05557 0.05692 0.05703 0.05808 0.05818 0.05887 0.06020 0.10579 0.11153 0.11324 0.11388 0.13561 0.13566 0.15496 0.15926 0.15985 0.15996 0.15998 0.16000 0.16001 0.16001 0.16003 0.16003 0.16003 0.16006 0.16020 0.16023 0.16101 0.20096 0.21924 0.21946 0.21997 0.22028 0.22071 0.22255 0.22727 0.23279 0.23744 0.24445 0.24460 0.24635 0.24918 0.24995 0.25006 0.25024 0.25062 0.25070 0.25127 0.25392 0.25727 0.26562 0.27425 0.29720 0.30956 0.31034 0.33343 0.33597 0.34179 0.34195 0.34202 0.34210 0.34237 0.34243 0.34247 0.34407 0.34412 0.34593 0.35137 0.35190 0.35233 0.35264 0.35268 0.35268 0.35275 0.35416 0.35784 0.37394 0.38790 0.39603 0.40153 0.40642 0.41845 0.42210 0.42473 0.42556 0.43685 0.44693 0.46018 0.46313 0.46440 0.46514 0.46520 0.46633 0.46970 0.47291 0.48095 0.48520 0.49286 0.49375 0.50845 0.52074 0.55030 0.56866 0.59072 0.84955 0.86092</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.67901170D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00118332 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000045 0.000008 0.006668 0.001183</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">-9.036282e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 3 4 4 5 5 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 23 23 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">21 21 21 17 28 22 29 17 22 9 10 12 14 11 13 14 17 15 16 18 19 22 20 21 23 32 25 33 26 34 24 35 24 36 37 27 38 27 39 40 30 41 42 31 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4244 1.4174 1.4105 1.3931 1.497 1.3872 1.4974 1.2533 1.2551 1.3949 1.4021 1.4371 1.3653 1.4073 1.4761 1.4357 1.4861 1.4215 1.412 1.4203 1.4207 1.4859 1.4155 1.5107 1.409 1.0937 1.4108 1.0961 1.4107 1.0954 1.4097 1.0934 1.4127 1.0946 1.0943 1.4146 1.0955 1.4146 1.0954 1.0956 1.5248 1.1048 1.1055 1.5245 1.105 1.1052 1.1054 1.1031 1.1036 1.1054 1.1033 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">17 22 9 9 10 8 8 8 11 10 10 14 8 8 15 10 10 18 9 9 11 12 12 20 12 12 23 4 4 6 13 13 25 13 13 26 15 15 24 1 1 1 2 2 3 5 5 7 16 16 24 20 20 23 18 18 27 19 19 27 25 25 26 4 4 4 30 30 41 5 5 5 31 31 43 28 28 28 45 45 46 29 29 29 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">4 5 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">28 29 10 12 12 14 11 13 13 14 17 17 15 16 16 18 19 19 11 22 22 20 21 21 23 32 32 6 11 11 25 33 33 26 34 34 24 35 35 2 3 15 3 15 15 7 14 14 24 36 36 23 37 37 27 38 38 27 39 39 26 40 40 30 41 42 41 42 42 31 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">115.7472 115.491 112.9734 118.3354 128.3846 103.9117 105.3214 123.8171 130.8594 106.0071 127.1433 126.8011 121.8395 118.1635 119.9599 119.9707 120.8995 119.1218 111.785 121.7138 126.2202 119.1395 122.8088 118.032 120.4454 118.7814 120.7671 123.676 111.1083 125.2071 120.4275 119.5606 120.0092 120.3122 119.7528 119.9017 120.7204 119.1172 120.1498 105.4581 105.3906 110.9565 106.9986 112.9316 114.4394 124.1507 112.0235 123.8247 119.8691 119.7319 120.3937 119.848 119.7276 120.4238 120.1835 119.6949 120.121 120.2909 119.625 120.081 119.6632 120.1735 120.163 106.5312 107.9447 108.41 112.8448 112.7346 108.1831 106.504 108.2534 108.144 112.8377 112.6907 108.2211 109.8091 110.8155 110.8528 108.4081 108.502 108.3809 109.7824 110.8695 110.8147 108.4404 108.5065 108.3556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">28 28 17 17 17 29 29 22 22 22 10 12 9 9 12 12 9 9 10 10 8 8 8 8 13 13 8 8 11 11 10 10 17 17 10 10 14 14 8 8 16 16 8 8 15 15 10 10 19 19 10 10 18 18 9 9 11 11 12 12 21 21 12 12 12 20 20 20 12 12 32 32 13 13 33 33 13 13 34 34 15 15 35 35 16 16 36 36 18 18 38 38 19 19 39 39 4 4 4 41 41 41 42 42 42 5 5 5 43 43 43 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">17 17 28 28 28 22 22 29 29 29 9 9 10 10 10 10 12 12 12 12 14 14 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">6 11 30 41 42 7 14 31 43 44 14 14 11 13 11 13 15 16 15 16 11 22 14 17 14 17 18 19 18 19 9 22 9 22 4 6 4 6 20 21 20 21 23 32 23 32 25 33 25 33 26 34 26 34 5 7 5 7 24 35 24 35 1 2 3 1 2 3 24 36 24 36 27 38 27 38 27 39 27 39 23 37 23 37 20 37 20 37 26 40 26 40 25 40 25 40 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">0.4202 179.4033 -178.6589 59.8877 -57.0807 -2.6125 177.0212 179.1062 57.5074 -59.5294 0.4048 -173.7694 -0.3185 179.205 173.1369 -7.3396 -61.1053 116.6773 125.7418 -56.4755 -0.3325 -174.6001 0.0968 -177.493 -179.3798 3.0304 132.6629 -48.3743 -47.9446 131.0182 0.1534 174.1077 177.754 -8.2917 -53.5862 125.3782 129.3076 -51.728 176.3853 -5.2622 -1.3584 176.9942 -177.3034 1.8 0.5224 179.6257 179.1561 -1.4418 0.1749 179.5769 -179.2412 -1.3436 -0.2697 177.6279 -29.1097 150.5253 157.492 -22.873 1.0127 179.7251 -177.4186 1.2938 -155.7241 -37.564 85.1836 22.6457 140.8058 -96.4466 0.6796 179.8463 -178.4058 0.7609 0.1099 179.8312 -179.2894 0.4319 0.0803 179.4368 -177.8142 1.5424 0.178 179.9061 -178.5211 1.207 -1.0292 179.2446 179.8097 0.0834 -0.3009 179.9312 179.979 0.2111 0.2062 179.9741 -179.1474 0.6205 179.9264 -60.3364 60.049 -61.7939 57.9433 178.3287 61.1397 -179.1231 -58.7377 179.4814 -60.7244 59.6396 -61.8826 57.9116 178.2757 61.0621 -179.1437</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.6739"
                                 y3="-2.7380"
                                 z3="-2.8533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.2894"
                                 y3="-0.7249"
                                 z3="-2.1438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.3047"
                                 y3="-2.2038"
                                 z3="-2.1264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.2846"
                                 y3="3.2262"
                                 z3="-0.4429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.0513"
                                 y3="-1.0960"
                                 z3="0.2454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="2.3327" y3="3.0950" z3="0.5788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.0526" y3="1.1909" z3="0.0832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.0918"
                                 y3="-0.8287"
                                 z3="0.4925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.3980"
                                 y3="-1.1384"
                                 z3="0.4267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.1660"
                                 y3="0.5109"
                                 z3="0.4137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0634"
                                 y3="1.1169"
                                 z3="0.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.8497"
                                 y3="-1.8504"
                                 z3="0.6286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.4883"
                                 y3="1.0855"
                                 z3="0.4606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.9865"
                                 y3="0.0541"
                                 z3="0.3019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4056"
                                 y3="-2.4521"
                                 z3="-0.4933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.2180"
                                 y3="-2.2512"
                                 z3="1.9071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.3044"
                                 y3="2.5255"
                                 z3="0.1713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0479"
                                 y3="1.4506"
                                 z3="1.6852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.2074"
                                 y3="1.2766"
                                 z3="-0.7192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3448"
                                 y3="-3.4711"
                                 z3="-0.3345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.0256"
                                 y3="-2.0370"
                                 z3="-1.8786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.4171"
                                 y3="0.1293"
                                 z3="0.2010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.1571"
                                 y3="-3.2703"
                                 z3="2.0658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.7205"
                                 y3="-3.8802"
                                 z3="0.9451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.3262"
                                 y3="2.0069"
                                 z3="1.7297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.4857"
                                 y3="1.8332"
                                 z3="-0.6747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.0451"
                                 y3="2.1981"
                                 z3="0.5496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.4601"
                                 y3="4.6396"
                                 z3="-0.5919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.4802"
                                 y3="-1.0939"
                                 z3="0.1495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.7570"
                                 y3="5.2176"
                                 z3="-1.2821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.9810"
                                 y3="-2.5209"
                                 z3="0.2171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.7870"
                                 y3="-1.7847"
                                 z3="2.7894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.5002"
                                 y3="1.3090"
                                 z3="2.6139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.7594"
                                 y3="1.1457"
                                 z3="-1.6949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.7972"
                                 y3="-3.9604"
                                 z3="-1.1926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.4500"
                                 y3="-3.5887"
                                 z3="3.0620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.4519"
                                 y3="-4.6735"
                                 z3="1.0689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.7611"
                                 y3="2.2931"
                                 z3="2.6828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.0322"
                                 y3="2.0138"
                                 z3="-1.5958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.0371"
                                 y3="2.6390"
                                 z3="0.5835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.3550"
                                 y3="4.8329"
                                 z3="-1.1932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.5788"
                                 y3="5.0968"
                                 z3="0.3964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.8992"
                                 y3="-0.5135"
                                 z3="0.9787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.7798"
                                 y3="-0.6398"
                                 z3="-0.8013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.6556"
                                 y3="6.2983"
                                 z3="-1.4147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.9012"
                                 y3="4.7520"
                                 z3="-2.2626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.6618"
                                 y3="5.0159"
                                 z3="-0.6991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.0717"
                                 y3="-2.5565"
                                 z3="0.1464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.6716"
                                 y3="-2.9937"
                                 z3="1.1551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.5541"
                                 y3="-3.1179"
                                 z3="-0.5955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 19 F 3 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.24160959999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19F3N2O4/c1-3-30-20(28)17-18(21(29)31-4-2)26-27(19(17)14-10-6-5-7-11-14)16-13-9-8-12-15(16)22(23,24)25/h5-13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,27,25,26,24,23,18,19,20,16,13,15,12,11,14,10,17,22,21,1,2,3,9,8,6,7,4,5/E:(6,7)(10,11)(23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,28.1,29.1/rA:50FFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s8;s10;s9s11;s12;s12;s4s6s11;s13;s13;s15;s1s2s3s15;s5s7s14;s16;s20s23;s18;s19;s25s26;s4;s5;s28;s29;s16;s18;s19;s20;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1584380 0.1414994 0.0929866</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.3625 -2.2906 2.2623</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1307</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-167.0948 -162.7029 -167.9477</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2268 -7.0844 -10.9665</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1797 3.2123 -2.0326 -7.2268 -7.0844 -10.9665</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.9479 -13.5552 34.4851 -98.0137 -88.0836 -1.7244 -20.8162 -3.3045 -4.2839 1.7524</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6876.1593 -6018.9488 -1576.4618 -301.1430 -6.2514 281.2086 -84.5953 -57.8779 -10.6300 -2260.0943 -1474.2017 -1312.6238 -15.1386 -92.4446 38.5847</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="-1.34164"
                                 y3="-3.433383"
                                 z3="-3.039536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.495435"
                                 y3="-1.40864"
                                 z3="-2.493177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.702794"
                                 y3="-3.299528"
                                 z3="-2.097564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.511476"
                                 y3="3.354103"
                                 z3="-0.360962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.015036"
                                 y3="-0.97954"
                                 z3="0.178041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.108896"
                                 y3="3.017652"
                                 z3="1.307185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.854038"
                                 y3="1.208753"
                                 z3="-0.621952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.116748"
                                 y3="-0.844632"
                                 z3="0.230909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.229039"
                                 y3="-1.163391"
                                 z3="0.049198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.335801"
                                 y3="0.530151"
                                 z3="0.397823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.939308"
                                 y3="1.121285"
                                 z3="0.326009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.061951"
                                 y3="-1.920205"
                                 z3="0.353491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.669798"
                                 y3="1.132062"
                                 z3="0.590419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.863903"
                                 y3="0.043626"
                                 z3="0.113865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.263048"
                                 y3="-2.864397"
                                 z3="-0.689971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
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                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 19 F 3 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.24160959999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19F3N2O4/c1-3-30-20(28)17-18(21(29)31-4-2)26-27(19(17)14-10-6-5-7-11-14)16-13-9-8-12-15(16)22(23,24)25/h5-13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,27,25,26,24,23,18,19,20,16,13,15,12,11,14,10,17,22,21,1,2,3,9,8,6,7,4,5/E:(6,7)(10,11)(23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,28.1,29.1/rA:50FFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s8;s10;s9s11;s12;s12;s4s6s11;s13;s13;s15;s1s2s3s15;s5s7s14;s16;s20s23;s18;s19;s25s26;s4;s5;s28;s29;s16;s18;s19;s20;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.845994 0.000000 6.258995 5.105874 6.952584 4.948699 8.379623 6.491539 7.894780 4.505815 5.836420 3.811685 4.982499 4.456660 2.455958 6.037861 5.102772 4.427942 5.450778 2.824032 1.410747 5.663376 5.716165 7.439549 5.054509 5.647595 2.446018 0.000000 7.581170 6.305407 8.078053 5.018342 8.909318 6.376221 8.303566 5.238256 6.535893 4.317323 5.336723 5.328676 2.841305 6.553917 6.199333 5.058544 5.517092 2.449123 2.450401 6.761232 6.921715 7.920064 5.726236 6.556268 1.414632 1.414600 0.000000 8.962901 6.739113 8.331472 1.496973 6.675345 2.755316 4.778498 5.760972 6.018738 4.483824 3.758695 7.016149 4.502714 4.926340 7.964033 7.554989 2.448161 4.247558 5.349024 9.245217 7.896631 5.314715 8.889197 9.660469 4.911046 5.889247 5.700895 0.000000 7.823042 6.445910 5.676877 6.583573 1.497392 5.405215 2.754614 5.610759 4.261182 6.027061 5.015288 6.631356 7.484384 3.761032 7.032285 7.523763 5.519661 8.150957 8.420364 8.205641 6.617994 2.440198 8.636104 8.937337 9.555856 9.786157 10.300220 7.472222 0.000000 9.170182 7.013868 8.874680 2.421727 7.852581 4.243574 5.929242 6.506326 6.928130 5.229109 4.783005 7.630828 4.955090 5.982243 8.439741 8.204641 3.716152 4.766114 5.439389 9.665755 8.283359 6.468957 9.452074 10.125913 5.093983 5.729133 5.572972 1.524764 8.666668 0.000000 8.193475 7.175082 5.948287 7.937459 2.421388 6.683454 4.242582 6.325864 4.950214 6.974736 6.140749 7.110634 8.441816 4.792665 7.394582 7.906364 6.809077 9.139215 9.339156 8.393495 7.058785 3.708464 8.856169 9.071852 10.547198 10.720284 11.272162 8.893758 1.524460 10.105332 0.000000 5.806013 4.978321 5.392518 5.803236 6.027525 5.798201 6.705137 2.635212 3.651701 2.975901 4.063241 2.162642 3.025026 4.342576 3.436762 1.093725 5.171110 3.491934 3.561178 3.909627 4.734079 5.716692 2.181366 3.438808 4.322030 4.376012 4.709305 7.085759 7.506805 7.834248 7.956733 0.000000 7.868067 6.106759 7.361798 3.236962 6.414690 3.373088 5.813648 3.910365 4.745849 2.718129 3.050726 4.685810 2.180514 4.302878 6.006993 4.515328 2.941614 1.096072 3.442568 6.963049 6.701394 5.453846 5.727115 6.850632 2.176775 3.920076 3.441975 3.993852 7.704433 4.814291 8.696020 3.706094 0.000000 4.217589 2.937988 4.835608 4.566467 6.815669 6.037816 6.563629 2.959207 4.182434 2.740689 3.945408 2.909371 2.182388 4.619492 3.264057 3.511609 4.855546 3.442876 1.095381 4.103709 3.599987 5.991047 4.293921 4.556632 3.921198 2.175034 3.441268 5.862473 8.202429 5.910996 9.071310 3.857962 4.348922 0.000000 2.355310 3.922468 3.407868 8.554756 7.466758 9.237111 8.542827 4.661578 5.156540 5.810074 6.832045 3.434260 6.129954 6.448473 2.169164 3.909389 8.261343 7.364602 5.572486 1.093376 2.684423 7.513332 3.434740 2.175136 8.013366 6.406382 7.592683 10.031136 8.708425 10.374983 8.827339 5.002922 7.974317 4.770147 0.000000 6.047970 6.137854 6.194708 8.147625 7.968256 8.307988 8.970125 4.613908 5.561139 5.252958 6.453099 3.437160 5.073978 6.559375 3.930502 2.171014 7.634374 5.568297 5.008827 3.437151 5.439333 7.887821 1.094574 2.181352 5.962060 5.441549 5.903207 9.445769 9.409020 10.025827 9.584484 2.511442 5.979218 5.070476 4.343712 0.000000 4.733563 5.741218 5.427277 9.293411 8.543541 9.747442 9.715594 5.357606 6.122304 6.337285 7.537072 3.922360 6.339182 7.372484 3.443066 3.436597 8.898750 7.234019 5.876471 2.171365 4.679890 8.601977 2.181442 1.094294 7.663046 6.397006 7.281747 10.711452 9.898420 11.137197 9.938289 4.349215 7.807515 5.463262 2.501629 2.520582 0.000000 9.083323 7.552779 9.114954 4.825070 8.861074 5.567411 8.143384 5.814310 6.918655 4.679482 5.322415 6.199639 3.446698 6.641191 7.370877 5.762758 5.099848 2.172889 3.921749 8.056202 8.171271 7.858577 6.614242 7.728526 1.095463 3.440577 2.180956 5.163030 10.171128 5.369557 11.170077 5.027416 2.501634 5.016626 9.019330 6.623857 8.507587 0.000000 6.187282 5.327040 7.221781 5.816665 9.153004 7.495153 8.701019 5.213451 6.538522 4.689939 5.883396 4.977309 3.445484 6.849657 5.359262 4.991236 6.405922 3.919352 2.172046 5.744518 5.892190 8.241971 5.391312 5.764715 3.440188 1.095370 2.180419 6.733027 10.552727 6.397124 11.460203 5.117745 5.015410 2.498406 6.344062 5.784458 6.393507 4.348434 0.000000 8.413291 7.260226 9.066206 5.926415 10.002490 7.319485 9.354988 6.312279 7.623420 5.412870 6.412845 6.316446 3.936861 7.646598 7.120747 5.956681 6.508721 3.442021 3.442848 7.561484 7.859689 9.003481 6.469290 7.270050 2.181595 2.181452 1.095556 6.444481 11.389392 6.154915 12.364859 5.613576 4.347096 4.345442 8.348356 6.532009 7.891835 2.515017 2.514120 0.000000 9.367417 7.109303 8.537352 2.116729 6.420634 2.713310 4.317849 6.213457 6.230203 5.055446 4.076440 7.557200 5.332005 5.009258 8.461007 8.191010 2.705877 5.174914 6.228176 9.799391 8.270917 5.079394 9.561733 10.295222 5.950903 6.886106 6.768102 1.104778 7.016373 2.203050 8.487031 7.743378 4.811160 6.639048 10.554446 10.161918 11.368305 6.194981 7.720156 7.538242 0.000000 9.583421 7.402685 8.921985 2.123292 7.050487 2.676268 5.310839 6.055076 6.384635 4.720121 4.066085 7.265737 4.603007 5.303995 8.348440 7.611550 2.693124 4.014609 5.579687 9.574650 8.462242 5.753121 8.934882 9.839533 4.580860 5.998884 5.565256 1.105507 7.881699 2.202254 9.245803 7.000603 3.572885 6.254230 10.435801 9.376751 10.872641 4.618333 6.921473 6.250007 1.790232 0.000000 8.713400 7.173738 6.623612 6.474402 2.121275 5.014122 2.665369 6.096621 4.834755 6.299215 5.140629 7.226493 7.702921 4.081318 7.785540 8.025697 5.366471 8.198056 8.757528 8.995436 7.456823 2.685823 9.209625 9.644143 9.592321 10.073904 10.453091 7.181069 1.105026 8.463619 2.202884 7.867411 7.630029 8.661179 9.574115 9.919248 10.630723 10.108046 10.908136 11.525433 6.629194 7.506928 0.000000 7.657682 6.267869 5.581285 6.622968 2.120022 5.750335 2.722860 5.903032 4.571114 6.296769 5.272742 6.942896 7.739103 4.057082 7.196047 7.981104 5.737240 8.502744 8.562623 8.408650 6.556750 2.698891 9.092624 9.279758 9.883724 9.935193 10.536419 7.483599 1.105244 8.553094 2.201242 8.054409 8.146463 8.252188 8.817304 9.942270 10.246215 10.552884 10.636883 11.620757 6.967724 8.030922 1.790650 0.000000 10.260993 8.105112 9.953161 3.396061 8.710507 4.888738 6.682043 7.572968 7.960214 6.276537 5.770083 8.709394 5.969158 6.952104 9.541123 9.238827 4.579573 5.631119 6.461318 10.762433 9.383679 7.329852 10.486140 11.196061 5.828181 6.633925 6.338336 2.165465 9.428358 1.105416 10.893818 8.815745 5.597864 6.974490 11.476713 11.019661 12.201504 5.936961 7.276366 6.800311 2.556989 2.551605 9.131849 9.305635 0.000000 8.708431 6.568848 8.469587 2.673270 7.722906 4.675098 5.752312 6.490985 6.831984 5.341968 4.882406 7.609077 5.204399 5.932516 8.256529 8.346687 3.999259 5.303064 5.527557 9.507409 7.912120 6.343054 9.575494 10.108494 5.713191 5.923093 6.015377 2.176527 8.480285 1.103138 9.934854 8.111753 5.460085 5.801390 10.124514 10.245018 11.120275 6.143668 6.476543 6.633939 2.547091 3.114439 8.364296 8.233886 1.791371 0.000000 8.927227 6.872558 8.845291 2.671601 8.247090 4.651321 6.525634 6.328445 6.963083 5.015108 4.865155 7.307843 4.443199 6.174916 8.128552 7.767668 3.985006 4.169815 4.772149 9.262841 8.099213 6.887665 8.938136 9.631700 4.259755 4.851230 4.611010 2.177326 9.203409 1.103573 10.584257 7.395950 4.401741 5.343202 9.987725 9.455903 10.600703 4.544442 5.487968 5.115016 3.115335 2.551481 9.071543 9.145331 1.792781 1.789569 0.000000 9.103430 8.111340 6.861974 8.743120 3.395673 7.436412 4.887071 7.394849 6.012292 7.998922 7.092352 8.199562 9.467247 5.776754 8.442232 9.011247 7.644166 10.141602 10.370837 9.431871 8.026148 4.571276 9.952451 10.139550 11.551929 11.753120 12.297202 9.601174 2.164846 10.813096 1.105400 9.056352 9.666757 10.093377 9.817128 10.678663 10.988649 12.152820 12.491555 13.389702 9.095374 9.970791 2.556898 2.549636 11.545561 10.612522 11.366267 0.000000 8.546735 7.553073 6.318841 8.100323 2.676846 6.638329 4.648177 6.321431 5.016909 6.967878 6.191294 7.045644 8.396917 4.902419 7.462563 7.661571 6.865429 8.985169 9.374229 8.391764 7.348491 3.984769 8.580267 8.909327 10.384317 10.721724 11.182832 9.055471 2.177041 10.346669 1.103272 7.618731 8.468676 9.196900 8.909610 9.208892 9.751008 10.944487 11.510242 12.263860 8.708265 9.282318 2.547533 3.114209 11.131366 10.287088 10.771455 1.791829 0.000000 7.456178 6.687524 5.204418 8.211036 2.666863 7.202874 4.676650 6.121514 4.750207 6.953321 6.290684 6.740184 8.417601 4.871238 6.831516 7.600126 7.150113 9.251788 9.179704 7.745529 6.421058 3.985560 8.439685 8.499022 10.641715 10.578720 11.248070 9.290023 2.176238 10.412750 1.103124 7.797183 8.925069 8.800235 8.077701 9.218758 9.315943 11.344503 11.240729 12.340751 8.963007 9.703342 3.114518 2.549856 11.267856 10.174673 10.825236 1.792454 1.789028 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1429973 0.1370882 0.0844151</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= 333 333 333 333 333 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 25200 NPrTT= 131013 LenC2= 20563 LenP2D= 61803.</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= 348 RedAO= T EigKep= 6.62D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 334 334 334 334 334 MxSgAt= 50 MxSgA2= 50.</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">-1557.13979691128</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.68171388866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.458083022623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.06315441809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.381440529429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.63893160328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.575777185195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.68658735381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047655750532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.74919364700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062606293190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75512728077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005933633771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75612908226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001001801487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75626497416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135891894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75628754009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022565937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75632387820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036338102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75632759138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003713185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75631122117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016370207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75633422681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023005639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75633486843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000641619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75633488711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75633488933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75633488955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.75633488960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1557.75633489</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.553015988110e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.012682981124e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.777783329431e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386138 IEndB=      386138 NGot=   939524096 MDV=   939276051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276051 LenY=   939154506</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.50320587e+00 -9.01172243e-01 8.90059994e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.023616073 -0.025201428 -0.024903648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007669444 0.035775964 -0.009394698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043745514 -0.007095314 -0.005447965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019787306 -0.025148436 -0.007841384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026679268 -0.018057688 0.003908435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008080729 0.013774964 0.008091431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014426539 0.012217960 -0.005259019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016341726 0.001586788 0.000699656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015608688 -0.025201316 0.001911878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005716940 0.006329020 -0.002444157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003534524 0.000623660 -0.004452248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006901289 -0.005460984 0.009276754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005387486 -0.003949275 0.000131677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021278327 -0.000435563 0.002215232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009320381 -0.007213823 -0.013889200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001309901 -0.001204757 0.012142852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015674740 0.021119841 0.004427279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631729 -0.001402302 0.012531093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005516938 0.015918620 -0.013605805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007404683 -0.008093805 -0.004489917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257730 -0.012783756 0.021042607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025628659 0.005194651 -0.003173779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003320968 -0.003689370 0.009915011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006511099 -0.007352779 0.001464758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004573169 0.003272773 0.009808119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004181238 0.001942028 -0.006052315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013189916 0.003874326 0.001222974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002332662 0.024747604 -0.002321921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023907993 0.000036361 -0.001616657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007086016 -0.007196885 -0.001713600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007817524 -0.006610959 0.000976501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004517681 0.004105461 0.001123696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005048873 -0.001098260 0.003832945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003842631 -0.002765277 -0.000369396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009616 0.000003428 -0.005707104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001356948 -0.001525466 0.005577245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003880150 -0.004231264 0.000106608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002263303 0.002052725 0.005779839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002881175 0.000599568 -0.005627812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006377380 0.002663604 0.000546790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008435797 0.001459258 0.000103076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005537107 0.002817359 0.006067712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003157170 0.007694804 0.002720068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002648149 0.007138235 -0.004171393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001772563 0.006471434 -0.000382377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159753 -0.001134299 -0.006658248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005379837 0.000320166 0.003895683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006712572 0.000996852 -0.000513996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247117 -0.002549141 0.005910653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001045768 -0.003335306 -0.005393937</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043745514</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010385741</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">-1557.80426924216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80428531168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016069516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80428462061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000691062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80428542278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000802169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80428543976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80428545011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80428545060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80428545057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80428545054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1557.80428545</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.550598715560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.920473880103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.676141053235e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386138 IEndB=      386138 NGot=   939524096 MDV=   939276051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939276051 LenY=   939154506</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="348">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348</array>
                     <array dataType="xsd:string" dictRef="x:label" size="348">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="348">-24.306541 -24.306061 -24.300985 -18.800469 -18.798629 -18.756049 -18.754706 -14.103678 -14.044953 -10.159419 -10.031079 -10.028443 -9.993781 -9.972841 -9.967568 -9.954175 -9.951468 -9.949527 -9.947587 -9.945294 -9.944689 -9.942893 -9.941026 -9.934672 -9.923691 -9.923418 -9.922991 -9.922414 -9.922054 -9.890901 -9.888040 -1.190384 -1.114247 -1.110886 -1.004599 -1.001513 -0.988718 -0.925559 -0.923396 -0.839039 -0.803159 -0.787359 -0.757861 -0.742367 -0.713115 -0.703206 -0.693235 -0.691398 -0.688936 -0.653461 -0.622825 -0.621929 -0.586353 -0.580667 -0.574851 -0.565053 -0.553773 -0.550466 -0.520662 -0.517296 -0.515968 -0.513811 -0.498534 -0.494044 -0.472969 -0.463184 -0.454732 -0.452511 -0.442811 -0.433058 -0.429574 -0.423572 -0.421582 -0.416219 -0.405306 -0.396760 -0.392982 -0.391794 -0.390664 -0.389391 -0.385024 -0.375551 -0.374097 -0.363871 -0.361639 -0.358360 -0.355057 -0.353657 -0.350793 -0.347716 -0.347246 -0.343741 -0.343251 -0.342111 -0.336116 -0.325432 -0.318500 -0.313477 -0.312550 -0.298121 -0.294734 -0.274322 -0.270716 -0.263750 -0.257808 -0.252792 -0.248511 -0.244458 -0.241041 -0.226563 -0.222233 -0.217395 -0.095649 -0.081872 -0.074230 -0.072224 -0.053638 -0.045220 -0.010851 0.019337 0.032717 0.037802 0.042895 0.062284 0.062901 0.072381 0.079603 0.083896 0.089756 0.095756 0.097101 0.106901 0.108761 0.113476 0.114320 0.118627 0.121548 0.127922 0.131276 0.133655 0.137301 0.148867 0.156428 0.160625 0.163139 0.167458 0.170194 0.174671 0.177705 0.181625 0.183211 0.191932 0.194538 0.196823 0.199302 0.200014 0.204650 0.207421 0.216105 0.219966 0.226368 0.231706 0.236817 0.246352 0.249235 0.250125 0.255292 0.260280 0.268470 0.273335 0.274225 0.277214 0.278499 0.279083 0.283770 0.287463 0.295757 0.297857 0.300018 0.300749 0.308405 0.311414 0.315056 0.318186 0.321693 0.326161 0.333957 0.338346 0.345516 0.347228 0.351527 0.356648 0.358319 0.361336 0.366276 0.372597 0.374871 0.382312 0.385450 0.387342 0.394335 0.402513 0.406990 0.409347 0.415759 0.417900 0.419946 0.423140 0.428595 0.432200 0.446066 0.454948 0.458631 0.465513 0.469545 0.473973 0.484111 0.490903 0.493572 0.503188 0.511958 0.522800 0.526186 0.531763 0.539802 0.552048 0.562538 0.584800 0.586454 0.592519 0.599914 0.611666 0.617215 0.623036 0.628807 0.636909 0.656847 0.662201 0.671926 0.674129 0.684525 0.690016 0.710376 0.723797 0.734076 0.743602 0.761730 0.774498 0.794698 0.799874 0.809047 0.812681 0.841476 0.848821 0.852712 0.857614 0.870044 0.873704 0.880607 0.887183 0.892811 0.903597 0.911488 0.917164 0.925249 0.934414 0.939610 0.947883 0.959948 0.963250 0.974078 0.981109 0.994068 0.999177 1.004742 1.024307 1.032489 1.033702 1.046376 1.052482 1.068141 1.069554 1.073653 1.083784 1.090121 1.091562 1.095328 1.102236 1.107009 1.108684 1.118537 1.129662 1.141993 1.160788 1.173166 1.198991 1.207409 1.218860 1.250706 1.257746 1.264926 1.271792 1.291459 1.301490 1.310214 1.363935 1.454301 1.495161 1.522916 1.533467 1.679946 1.706030 1.751886 1.781409 1.845696 1.882206 2.196597 22.214549 22.294766 22.398848 22.437640 22.492750 22.497302 22.516037 22.527819 22.539486 22.544742 22.559246 22.596706 22.619131 22.624483 22.631771 22.634776 22.648513 22.675354 22.688740 22.747222 22.764514 22.776770 31.504706 31.538685 41.514420 41.521315 41.554737 41.568265 52.921690 52.944098 53.063295</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="348">37.166570 37.166671 37.166520 29.115447 29.115347 29.116835 29.117027 22.044222 22.046804 15.965075 15.955407 15.955382 15.954998 15.953212 15.952768 15.951325 15.959708 15.959653 15.954303 15.955241 15.954063 15.955592 15.953617 15.951095 15.954146 15.954042 15.955811 15.955906 15.955843 15.956544 15.956549 3.291269 3.871099 3.878603 2.401343 2.490986 1.989231 2.800693 2.825275 1.641176 1.596405 1.725502 1.708871 1.781830 1.692860 1.576418 1.624095 1.614675 1.705556 2.195021 1.796853 1.672420 1.814535 1.624370 1.783728 1.480834 1.611527 1.592269 1.828316 2.686038 2.407521 1.546459 1.714894 1.584069 1.507894 1.577465 1.436358 1.556604 1.519175 1.273990 1.197742 1.367444 1.329848 1.416592 1.552823 2.003251 2.445127 1.567332 2.810309 1.658328 2.449100 1.910800 1.839406 1.753459 1.767666 3.081433 2.263392 1.521503 1.616025 1.512598 1.275808 2.741852 2.062809 1.515825 1.816400 1.446132 1.353940 1.301070 1.254757 2.065036 2.108645 1.342956 1.398926 1.505444 1.830520 2.160255 2.034867 1.938553 1.282548 2.149218 2.019150 2.128518 1.722076 1.740729 1.914610 1.748513 1.450842 2.035477 2.044418 3.101938 2.348102 2.480667 3.562813 2.158641 2.227699 1.965669 1.355504 1.627046 1.530636 2.290916 1.173772 1.287855 1.192012 1.317231 1.215278 1.165024 1.728632 1.203940 2.026251 1.446120 1.308933 2.066474 1.565356 1.456114 1.432538 1.276011 1.128507 1.394630 1.693905 1.685251 1.624788 1.253608 1.226642 1.250798 1.662869 1.772830 1.611107 1.385292 1.396159 1.376271 1.677716 1.548098 1.382382 1.450012 1.558056 1.656924 1.467223 1.564186 1.632910 1.839653 1.459085 1.406391 1.617109 1.554493 1.726392 1.943753 1.650525 1.677043 1.725253 1.385114 1.652805 1.639602 1.628405 1.738301 1.596527 1.893682 1.973977 1.580417 1.992152 1.743316 1.980108 2.039117 1.875351 1.677884 1.855698 1.806323 1.759715 2.197786 1.827929 1.767869 1.888138 1.949602 1.942505 1.876968 2.188448 1.769856 1.974882 2.121557 2.159937 2.177724 2.074414 2.078332 2.283538 2.548537 1.983644 2.412869 2.146407 2.357747 2.106444 2.247705 2.192782 2.137731 2.147926 2.592363 2.143772 2.083109 2.644774 2.661431 2.300721 2.726183 2.208251 3.154047 1.880872 2.011728 2.140409 2.108655 2.336315 2.424197 2.373601 2.628767 2.445393 2.396014 2.491348 2.625775 2.449809 2.401751 2.443634 2.801558 2.597673 2.519736 2.909204 2.836739 2.842494 2.767808 2.696269 2.807461 2.911633 2.909114 2.806539 2.795391 2.905009 2.873203 2.916235 2.915326 2.926002 2.955199 2.989875 3.000658 2.915233 2.937921 2.907022 2.966369 3.127582 2.842293 2.889545 2.870879 3.059356 3.110962 2.822246 2.956501 2.771717 2.707776 2.505527 2.813316 2.644892 2.727396 2.807500 2.858313 2.834696 2.732836 2.971578 3.010516 3.097474 3.138085 2.938125 2.961971 3.006621 2.887060 2.997992 2.930412 2.976406 2.731689 2.979352 3.070650 3.069663 2.818153 3.077100 2.971926 4.137111 4.265972 5.079772 5.103087 5.315519 5.412518 6.311104 6.381306 6.471803 57.407450 57.410495 57.392570 57.410337 57.404628 57.404902 57.407255 57.409953 57.405983 57.405217 57.402324 57.397124 57.389425 57.383050 57.391425 57.396847 57.397758 57.398676 57.399000 57.384987 57.384708 57.392687 80.076585 80.059411 105.849336 105.849406 105.842189 105.838401 135.439147 135.435680 135.432066</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.550598715560D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT28417.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T02:05:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">F F F O O O O N N C C C C C C C C C C C C C C C C C C C C C C 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="50">-0.140992 -0.147385 -0.123480 -0.255380 -0.235707 -0.203128 -0.209611 -0.334229 0.025132 0.262729 -0.080306 0.456078 0.331504 -0.130900 0.112915 -0.348689 0.169736 -0.409993 -0.331747 -0.358476 0.253300 0.186104 -0.210750 -0.225502 -0.229283 -0.263605 -0.248194 -0.213676 -0.214144 -0.684425 -0.682208 0.265259 0.241734 0.259355 0.276467 0.248932 0.249751 0.235678 0.239287 0.236843 0.227253 0.221866 0.222255 0.221733 0.213271 0.224371 0.230778 0.209413 0.228545 0.231523</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        y3="1.13206205"
                        z3="0.59041879"/>
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                        id="a14"
                        x3="1.86390335"
                        y3="0.04362585"
                        z3="0.11386502"/>
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                        id="a15"
                        x3="-1.26304805"
                        y3="-2.86439734"
                        z3="-0.68997116"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.76681783"
                        y3="-2.05261418"
                        z3="1.56976697"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.27222908"
                        y3="2.55984375"
                        z3="0.49410476"/>
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                        id="a18"
                        x3="-1.87657653"
                        y3="2.08270968"
                        z3="1.62519202"/>
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                        id="a19"
                        x3="-2.75414836"
                        y3="0.79070424"
                        z3="-0.26166791"/>
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                        id="a20"
                        x3="-2.15183465"
                        y3="-3.94572297"
                        z3="-0.47922148"/>
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                        id="a21"
                        x3="-0.59409847"
                        y3="-2.74786008"
                        z3="-2.03949147"/>
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                        id="a22"
                        x3="3.32021035"
                        y3="0.17536569"
                        z3="-0.15033831"/>
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                        id="a23"
                        x3="-2.66292154"
                        y3="-3.12272775"
                        z3="1.76282521"/>
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                        id="a24"
                        x3="-2.84811678"
                        y3="-4.07864862"
                        z3="0.73934791"/>
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                        id="a25"
                        x3="-3.14302995"
                        y3="2.67720754"
                        z3="1.80661909"/>
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                        id="a26"
                        x3="-4.01988436"
                        y3="1.38549854"
                        z3="-0.07636207"/>
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                        id="a27"
                        x3="-4.22040178"
                        y3="2.32864153"
                        z3="0.958706"/>
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                        id="a28"
                        x3="0.75444488"
                        y3="4.82825317"
                        z3="-0.26728312"/>
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                        x3="5.4817322"
                        y3="-0.95672362"
                        z3="-0.12273414"/>
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                        id="a30"
                        x3="-0.19981691"
                        y3="5.48894098"
                        z3="-1.25611153"/>
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                        id="a31"
                        x3="6.03849199"
                        y3="-2.30027217"
                        z3="0.3342943"/>
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                        id="a32"
                        x3="-1.59270821"
                        y3="-1.3188062"
                        z3="2.36188208"/>
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                        id="a33"
                        x3="-1.04684087"
                        y3="2.3461847"
                        z3="2.29114537"/>
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                        x3="-2.59648394"
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                        z3="-1.0872435"/>
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                        id="a35"
                        x3="-2.30969907"
                        y3="-4.66920385"
                        z3="-1.28366201"/>
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                        id="a36"
                        x3="-3.20134173"
                        y3="-3.21552801"
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                        id="a37"
                        x3="-3.53247022"
                        y3="-4.92015467"
                        z3="0.88428736"/>
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                        id="a38"
                        x3="-3.28983819"
                        y3="3.40696768"
                        z3="2.61032095"/>
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                        id="a39"
                        x3="-4.84565888"
                        y3="1.12101201"
                        z3="-0.74567463"/>
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                        id="a40"
                        x3="-5.20411333"
                        y3="2.78957541"
                        z3="1.10045763"/>
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                        id="a41"
                        x3="1.81678553"
                        y3="5.01403967"
                        z3="-0.50697033"/>
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                        id="a42"
                        x3="0.57559763"
                        y3="5.14594956"
                        z3="0.77637789"/>
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                        id="a43"
                        x3="5.93165749"
                        y3="-0.10139012"
                        z3="0.41304119"/>
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                        id="a44"
                        x3="5.60796687"
                        y3="-0.78981214"
                        z3="-1.2079848"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.06592925"
                        y3="6.58590854"
                        z3="-1.23002458"/>
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                        id="a46"
                        x3="-0.00412167"
                        y3="5.13845508"
                        z3="-2.28362159"/>
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                        id="a47"
                        x3="-1.2490132"
                        y3="5.25808994"
                        z3="-1.00358686"/>
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                        id="a48"
                        x3="7.12346042"
                        y3="-2.34546517"
                        z3="0.12763037"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.88332842"
                        y3="-2.4421048"
                        z3="1.41735334"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.54559246"
                        y3="-3.13068893"
                        z3="-0.19894072"/>
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               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.24160959999966</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H19F3N2O4/c1-3-30-20(28)17-18(21(29)31-4-2)26-27(19(17)14-10-6-5-7-11-14)16-13-9-8-12-15(16)22(23,24)25/h5-13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,27,25,26,24,23,18,19,20,16,13,15,12,11,14,10,17,22,21,1,2,3,9,8,6,7,4,5/E:(6,7)(10,11)(23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,28.1,29.1/rA:50FFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s8;s10;s9s11;s12;s12;s4s6s11;s13;s13;s15;s1s2s3s15;s5s7s14;s16;s20s23;s18;s19;s25s26;s4;s5;s28;s29;s16;s18;s19;s20;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178860</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Sep-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H19F3N2O4)]</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="-1.34164"
                        y3="-3.43338"
                        z3="-3.03954"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.49544"
                        y3="-1.40864"
                        z3="-2.49318"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.70279"
                        y3="-3.29953"
                        z3="-2.09756"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.51148"
                        y3="3.3541"
                        z3="-0.36096"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.01504"
                        y3="-0.97954"
                        z3="0.17804"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.1089"
                        y3="3.01765"
                        z3="1.30719"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.85404"
                        y3="1.20875"
                        z3="-0.62195"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.11675"
                        y3="-0.84463"
                        z3="0.23091"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.22904"
                        y3="-1.16339"
                        z3="0.0492"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3358"
                        y3="0.53015"
                        z3="0.39782"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.93931"
                        y3="1.12129"
                        z3="0.32601"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.06195"
                        y3="-1.92021"
                        z3="0.35349"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6698"
                        y3="1.13206"
                        z3="0.59042"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8639"
                        y3="0.04363"
                        z3="0.11387"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.26305"
                        y3="-2.8644"
                        z3="-0.68997"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.76682"
                        y3="-2.05261"
                        z3="1.56977"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.27223"
                        y3="2.55984"
                        z3="0.49411"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.87658"
                        y3="2.08271"
                        z3="1.62519"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.75415"
                        y3="0.7907"
                        z3="-0.26167"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.15184"
                        y3="-3.94572"
                        z3="-0.47922"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.5941"
                        y3="-2.74786"
                        z3="-2.03949"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.32021"
                        y3="0.17537"
                        z3="-0.15034"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.66292"
                        y3="-3.12273"
                        z3="1.76283"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.84812"
                        y3="-4.07865"
                        z3="0.73935"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.14303"
                        y3="2.67721"
                        z3="1.80662"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.01988"
                        y3="1.3855"
                        z3="-0.07636"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.2204"
                        y3="2.32864"
                        z3="0.95871"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.75445"
                        y3="4.82825"
                        z3="-0.26728"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.48173"
                        y3="-0.95672"
                        z3="-0.12273"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.19982"
                        y3="5.48894"
                        z3="-1.25611"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.03849"
                        y3="-2.30027"
                        z3="0.33429"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.59271"
                        y3="-1.31881"
                        z3="2.36188"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.04684"
                        y3="2.34619"
                        z3="2.29115"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.59648"
                        y3="0.08826"
                        z3="-1.08724"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.3097"
                        y3="-4.6692"
                        z3="-1.28366"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.20134"
                        y3="-3.21553"
                        z3="2.71129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.53247"
                        y3="-4.92016"
                        z3="0.88429"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.28984"
                        y3="3.40697"
                        z3="2.61032"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.84566"
                        y3="1.12101"
                        z3="-0.74568"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.20411"
                        y3="2.78958"
                        z3="1.10046"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.81679"
                        y3="5.01404"
                        z3="-0.50697"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.5756"
                        y3="5.14595"
                        z3="0.77638"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.93166"
                        y3="-0.10139"
                        z3="0.41304"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.60797"
                        y3="-0.78981"
                        z3="-1.20799"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.06593"
                        y3="6.58591"
                        z3="-1.23003"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.00412"
                        y3="5.13846"
                        z3="-2.28362"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.24901"
                        y3="5.25809"
                        z3="-1.00359"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.12346"
                        y3="-2.34546"
                        z3="0.12763"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.88333"
                        y3="-2.44211"
                        z3="1.41735"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.54559"
                        y3="-3.13069"
                        z3="-0.19894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
               </bondArray>
               <formula concise="C 22 H 19 F 3 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">413.24160959999966</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/C22H19F3N2O4/c1-3-30-20(28)17-18(21(29)31-4-2)26-27(19(17)14-10-6-5-7-11-14)16-13-9-8-12-15(16)22(23,24)25/h5-13H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,27,25,26,24,23,18,19,20,16,13,15,12,11,14,10,17,22,21,1,2,3,9,8,6,7,4,5/E:(6,7)(10,11)(23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,28.1,29.1/rA:50FFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s8;s10;s9s11;s12;s12;s4s6s11;s13;s13;s15;s1s2s3s15;s5s7s14;s16;s20s23;s18;s19;s25s26;s4;s5;s28;s29;s16;s18;s19;s20;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/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-1753.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=000178860-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178860</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="50">18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="50">1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000186 0.000045 0.072428 0.024307</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.534919e-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">3135.9298851284</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">820</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">348</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-1.34164"
                                 y3="-3.433383"
                                 z3="-3.039536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.495435"
                                 y3="-1.40864"
                                 z3="-2.493177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.702794"
                                 y3="-3.299528"
                                 z3="-2.097564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.511476"
                                 y3="3.354103"
                                 z3="-0.360962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.015036"
                                 y3="-0.97954"
                                 z3="0.178041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.108896"
                                 y3="3.017652"
                                 z3="1.307185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.854038"
                                 y3="1.208753"
                                 z3="-0.621952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.116748"
                                 y3="-0.844632"
                                 z3="0.230909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.229039"
                                 y3="-1.163391"
                                 z3="0.049198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.335801"
                                 y3="0.530151"
                                 z3="0.397823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.939308"
                                 y3="1.121285"
                                 z3="0.326009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.061951"
                                 y3="-1.920205"
                                 z3="0.353491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.669798"
                                 y3="1.132062"
                                 z3="0.590419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.863903"
                                 y3="0.043626"
                                 z3="0.113865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.263048"
                                 y3="-2.864397"
                                 z3="-0.689971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.766818"
                                 y3="-2.052614"
                                 z3="1.569767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.272229"
                                 y3="2.559844"
                                 z3="0.494105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.876577"
                                 y3="2.08271"
                                 z3="1.625192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.754148"
                                 y3="0.790704"
                                 z3="-0.261668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.151835"
                                 y3="-3.945723"
                                 z3="-0.479221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.594098"
                                 y3="-2.74786"
                                 z3="-2.039491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.32021"
                                 y3="0.175366"
                                 z3="-0.150338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.662922"
                                 y3="-3.122728"
                                 z3="1.762825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.848117"
                                 y3="-4.078649"
                                 z3="0.739348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.14303"
                                 y3="2.677208"
                                 z3="1.806619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.019884"
                                 y3="1.385499"
                                 z3="-0.076362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.220402"
                                 y3="2.328642"
                                 z3="0.958706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.754445"
                                 y3="4.828253"
                                 z3="-0.267283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.481732"
                                 y3="-0.956724"
                                 z3="-0.122734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.199817"
                                 y3="5.488941"
                                 z3="-1.256112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.038492"
                                 y3="-2.300272"
                                 z3="0.334294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.592708"
                                 y3="-1.318806"
                                 z3="2.361882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.046841"
                                 y3="2.346185"
                                 z3="2.291145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.596484"
                                 y3="0.088261"
                                 z3="-1.087244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.309699"
                                 y3="-4.669204"
                                 z3="-1.283662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.201342"
                                 y3="-3.215528"
                                 z3="2.711289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.53247"
                                 y3="-4.920155"
                                 z3="0.884287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.289838"
                                 y3="3.406968"
                                 z3="2.610321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.845659"
                                 y3="1.121012"
                                 z3="-0.745675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.204113"
                                 y3="2.789575"
                                 z3="1.100458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.816786"
                                 y3="5.01404"
                                 z3="-0.50697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.575598"
                                 y3="5.14595"
                                 z3="0.776378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.931657"
                                 y3="-0.10139"
                                 z3="0.413041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.607967"
                                 y3="-0.789812"
                                 z3="-1.207985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.065929"
                                 y3="6.585909"
                                 z3="-1.230025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.004122"
                                 y3="5.138455"
                                 z3="-2.283622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.249013"
                                 y3="5.25809"
                                 z3="-1.003587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.12346"
                                 y3="-2.345465"
                                 z3="0.12763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.883328"
                                 y3="-2.442105"
                                 z3="1.417353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.545592"
                                 y3="-3.130689"
                                 z3="-0.198941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 19 F 3 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.24160959999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19F3N2O4/c1-3-30-20(28)17-18(21(29)31-4-2)26-27(19(17)14-10-6-5-7-11-14)16-13-9-8-12-15(16)22(23,24)25/h5-13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,27,25,26,24,23,18,19,20,16,13,15,12,11,14,10,17,22,21,1,2,3,9,8,6,7,4,5/E:(6,7)(10,11)(23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,28.1,29.1/rA:50FFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s8;s10;s9s11;s12;s12;s4s6s11;s13;s13;s15;s1s2s3s15;s5s7s14;s16;s20s23;s18;s19;s25s26;s4;s5;s28;s29;s16;s18;s19;s20;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.182833 9.055470 2.177040 10.346669 1.103272 7.618730 8.468676 9.196900 8.909610 9.208891 9.751007 10.944487 11.510241 12.263859 8.708265 9.282318 2.547533 3.114209 11.131366 10.287088 10.771455 1.791829 0.000000 7.456177 6.687524 5.204418 8.211035 2.666863 7.202874 4.676649 6.121513 4.750207 6.953320 6.290684 6.740184 8.417600 4.871238 6.831515 7.600126 7.150113 9.251788 9.179703 7.745529 6.421057 3.985560 8.439685 8.499021 10.641715 10.578720 11.248070 9.290022 2.176237 10.412750 1.103124 7.797183 8.925069 8.800234 8.077700 9.218758 9.315942 11.344502 11.240728 12.340750 8.963007 9.703342 3.114518 2.549856 11.267856 10.174673 10.825236 1.792454 1.789028 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H19F3N2O4</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="-3.784273"
                                 y3="1.205557"
                                 z3="2.502724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.615721"
                                 y3="0.638912"
                                 z3="2.201972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.39325"
                                 y3="2.64238"
                                 z3="1.460834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.970716"
                                 y3="-1.600746"
                                 z3="0.721276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.607507"
                                 y3="3.650137"
                                 z3="-0.66285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.777473"
                                 y3="-0.350562"
                                 z3="-1.077014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.205065"
                                 y3="2.363726"
                                 z3="0.454062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.723434"
                                 y3="0.243477"
                                 z3="-0.430443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.197778"
                                 y3="1.534698"
                                 z3="-0.383494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.263516"
                                 y3="-0.751249"
                                 z3="-0.382248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.486273"
                                 y3="-0.058577"
                                 z3="-0.307602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.13584"
                                 y3="0.089447"
                                 z3="-0.646488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.027073"
                                 y3="-2.198381"
                                 z3="-0.399725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.151418"
                                 y3="1.337513"
                                 z3="-0.313405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.095115"
                                 y3="0.617343"
                                 z3="0.260082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.562614"
                                 y3="-0.567226"
                                 z3="-1.821367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.850915"
                                 y3="-0.646678"
                                 z3="-0.286758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.695491"
                                 y3="-3.056693"
                                 z3="-1.270612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.00974"
                                 y3="-2.755654"
                                 z3="0.461789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.471794"
                                 y3="0.499909"
                                 z3="-0.047471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.712871"
                                 y3="1.272595"
                                 z3="1.566533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.097426"
                                 y3="2.468121"
                                 z3="-0.126902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.936023"
                                 y3="-0.694607"
                                 z3="-2.109359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.893724"
                                 y3="-0.149879"
                                 z3="-1.22524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.438011"
                                 y3="-4.443708"
                                 z3="-1.282467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.266251"
                                 y3="-4.142796"
                                 z3="0.446101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.545983"
                                 y3="-4.991772"
                                 z3="-0.426565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.304832"
                                 y3="-2.271555"
                                 z3="0.82652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.469351"
                                 y3="4.857157"
                                 z3="-0.456665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.192414"
                                 y3="-3.285527"
                                 z3="1.959715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.756587"
                                 y3="6.019748"
                                 z3="-1.138081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.808037"
                                 y3="-0.960589"
                                 z3="-2.508472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.450346"
                                 y3="-2.633498"
                                 z3="-1.943274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.545597"
                                 y3="-2.109165"
                                 z3="1.165187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.209452"
                                 y3="0.902042"
                                 z3="0.652257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.253787"
                                 y3="-1.203702"
                                 z3="-3.02475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.962262"
                                 y3="-0.232773"
                                 z3="-1.446223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.000478"
                                 y3="-5.094285"
                                 z3="-1.96101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.019841"
                                 y3="-4.561761"
                                 z3="1.12168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.746588"
                                 y3="-6.068756"
                                 z3="-0.436714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.063177"
                                 y3="-1.492281"
                                 z3="1.021913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.536671"
                                 y3="-2.742263"
                                 z3="-0.146533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.464261"
                                 y3="4.650301"
                                 z3="-0.890772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.592007"
                                 y3="5.010768"
                                 z3="0.630958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.15398"
                                 y3="-3.816433"
                                 z3="2.084113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.945504"
                                 y3="-2.784511"
                                 z3="2.910994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.406695"
                                 y3="-4.02991"
                                 z3="1.74428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.345565"
                                 y3="6.946382"
                                 z3="-1.010172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.636775"
                                 y3="5.828666"
                                 z3="-2.218054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.75646"
                                 y3="6.177288"
                                 z3="-0.700119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a31 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 19 F 3 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">413.24160959999966</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H19F3N2O4/c1-3-30-20(28)17-18(21(29)31-4-2)26-27(19(17)14-10-6-5-7-11-14)16-13-9-8-12-15(16)22(23,24)25/h5-13H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,27,25,26,24,23,18,19,20,16,13,15,12,11,14,10,17,22,21,1,2,3,9,8,6,7,4,5/E:(6,7)(10,11)(23,24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,28.1,29.1/rA:50FFFOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s10;s8;s10;s9s11;s12;s12;s4s6s11;s13;s13;s15;s1s2s3s15;s5s7s14;s16;s20s23;s18;s19;s25s26;s4;s5;s28;s29;s16;s18;s19;s20;s23;s24;s25;s26;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1429973 0.1370882 0.0844151</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= 25200 NPrTT= 131013 LenC2= 20563 LenP2D= 61803.</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= 348 RedAO= T EigKep= 6.62D-04 NBF= 348</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348</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= 334 334 334 334 334 MxSgAt= 50 MxSgA2= 50.</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">-1557.21003944259</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.86673603213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.343303410457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.04485866943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.178122637300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.66494174001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.620083070573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.71899288106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054051141050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.79676313956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077770258503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80273505948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005971919916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80398019315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001245133674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80419082622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210633066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80422057982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029753601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80416073181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059848009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80416519229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004460484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80415958237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005609922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80417104143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011459058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80417134514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80417135736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80417135837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80417135835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1557.80417135840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1557.80417136</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.550599480976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.920475160350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.676141622887e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      386710 IEndB=      386710 NGot=   939524096 MDV=   939275479</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939275479 LenY=   939153934</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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="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= 939523244 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 5.97D+02 6.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 2.98D+02 3.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 9.27D-01 5.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 7.89D-04 1.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">121 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 1.91D-07 2.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 2.25D-11 2.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 4.86D-15 8.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 748 with 153 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 273.68 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">314.068 12.796 312.527 1.184 9.865 194.435</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">580.006 22.865 526.746 -31.223 35.214 384.554</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11602.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T02:54:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-24.30654 -24.30606 -24.30099 -18.80047 -18.79863 -18.75605 -18.75470 -14.10367 -14.04495 -10.15942 -10.03108 -10.02843 -9.99377 -9.97284 -9.96756 -9.95417 -9.95147 -9.94953 -9.94758 -9.94529 -9.94469 -9.94289 -9.94100 -9.93468 -9.92367 -9.92340 -9.92297 -9.92239 -9.92204 -9.89090 -9.88804 -1.19038 -1.11425 -1.11088 -1.00460 -1.00151 -0.98871 -0.92556 -0.92339 -0.83903 -0.80315 -0.78735 -0.75786 -0.74237 -0.71312 -0.70321 -0.69324 -0.69140 -0.68893 -0.65346 -0.62282 -0.62193 -0.58635 -0.58067 -0.57485 -0.56505 -0.55377 -0.55047 -0.52066 -0.51730 -0.51597 -0.51381 -0.49853 -0.49404 -0.47296 -0.46318 -0.45473 -0.45251 -0.44281 -0.43305 -0.42957 -0.42357 -0.42158 -0.41622 -0.40530 -0.39676 -0.39298 -0.39179 -0.39066 -0.38939 -0.38503 -0.37555 -0.37410 -0.36387 -0.36164 -0.35836 -0.35505 -0.35366 -0.35079 -0.34771 -0.34725 -0.34374 -0.34325 -0.34210 -0.33611 -0.32542 -0.31849 -0.31348 -0.31255 -0.29812 -0.29473 -0.27432 -0.27072 -0.26375 -0.25781 -0.25279 -0.24851 -0.24446 -0.24104 -0.22656 -0.22223 -0.21740</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="236">-0.09564 -0.08187 -0.07423 -0.07222 -0.05363 -0.04522 -0.01085 0.01934 0.03272 0.03781 0.04290 0.06230 0.06290 0.07238 0.07964 0.08391 0.08978 0.09576 0.09711 0.10690 0.10876 0.11348 0.11433 0.11863 0.12155 0.12793 0.13128 0.13366 0.13731 0.14887 0.15644 0.16063 0.16314 0.16746 0.17020 0.17468 0.17770 0.18163 0.18322 0.19194 0.19454 0.19683 0.19931 0.20002 0.20466 0.20743 0.21613 0.21997 0.22639 0.23176 0.23684 0.24638 0.24927 0.25015 0.25530 0.26028 0.26846 0.27336 0.27425 0.27724 0.27851 0.27910 0.28380 0.28748 0.29575 0.29786 0.30001 0.30076 0.30841 0.31142 0.31504 0.31820 0.32174 0.32619 0.33394 0.33841 0.34554 0.34725 0.35153 0.35668 0.35833 0.36134 0.36631 0.37262 0.37490 0.38233 0.38553 0.38739 0.39431 0.40255 0.40699 0.40937 0.41577 0.41791 0.41996 0.42315 0.42862 0.43225 0.44610 0.45497 0.45867 0.46553 0.46955 0.47401 0.48417 0.49094 0.49359 0.50319 0.51200 0.52286 0.52618 0.53181 0.53983 0.55205 0.56256 0.58482 0.58652 0.59255 0.59994 0.61168 0.61724 0.62310 0.62878 0.63693 0.65686 0.66221 0.67189 0.67416 0.68453 0.69002 0.71039 0.72381 0.73409 0.74359 0.76172 0.77449 0.79471 0.79987 0.80905 0.81270 0.84149 0.84882 0.85272 0.85763 0.87005 0.87370 0.88062 0.88717 0.89283 0.90360 0.91150 0.91716 0.92525 0.93441 0.93962 0.94789 0.95993 0.96326 0.97408 0.98112 0.99407 0.99919 1.00478 1.02430 1.03248 1.03370 1.04636 1.05245 1.06813 1.06955 1.07365 1.08379 1.09013 1.09156 1.09533 1.10226 1.10705 1.10869 1.11855 1.12966 1.14197 1.16080 1.17316 1.19898 1.20740 1.21885 1.25072 1.25774 1.26487 1.27180 1.29147 1.30151 1.31021 1.36395 1.45431 1.49517 1.52293 1.53346 1.67995 1.70605 1.75191 1.78143 1.84568 1.88222 2.19659 22.21455 22.29478 22.39885 22.43765 22.49275 22.49730 22.51604 22.52783 22.53950 22.54475 22.55925 22.59671 22.61914 22.62448 22.63178 22.63478 22.64852 22.67537 22.68875 22.74723 22.76453 22.77677 31.50471 31.53868 41.51442 41.52132 41.55474 41.56827 52.92169 52.94410 53.06330</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">F F F O O O O N N C C C C C C C C C C C C C C C C C C C C C C 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="50">-0.168756 -0.158863 -0.138282 -0.254683 -0.245342 -0.225456 -0.235651 -0.352410 -0.017580 0.275036 -0.017590 0.384770 0.338215 -0.090407 0.133540 -0.320608 0.142854 -0.398756 -0.361761 -0.324061 0.257644 0.200687 -0.214652 -0.227126 -0.232301 -0.236738 -0.239206 -0.216082 -0.218140 -0.674448 -0.671766 0.271563 0.251773 0.256114 0.270188 0.243873 0.244453 0.233342 0.232955 0.233814 0.238565 0.221430 0.231741 0.229409 0.208355 0.235002 0.230577 0.207849 0.230756 0.236157</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F O O O O N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.168756 -0.158863 -0.138282 -0.254683 -0.245342 -0.225456 -0.235651 -0.352410 -0.017580 0.275036 -0.017590 0.384770 0.338215 -0.090407 0.133540 -0.049045 0.142854 -0.146982 -0.105647 -0.053873 0.257644 0.200687 0.029220 0.017327 0.001041 -0.003783 -0.005392 0.243913 0.243009 -0.000515 0.002996</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.50383815e+00 -1.75686381e+00 -1.01616488e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.14068011e+02 1.27964586e+01 3.12526645e+02 1.18377682e+00 9.86504946e+00 1.94434739e+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">-19.9014 -6.7797 -5.6026 -3.6069 0.0005 0.0006 0.0007 18.1029 23.2902</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">-19.5227 18.0167 23.1869 25.9148 34.7712 40.7302 43.2579 47.7757 51.4979 56.8611 60.0213 90.6609 95.3730 102.8726 109.8024 127.1392 157.4741 163.9611 188.4321 200.6341 217.2630 231.8837 234.5516 244.7649 249.9436 258.6790 283.6179 297.8400 330.1860 343.8088 348.9695 364.9695 376.5061 398.9614 404.0172 411.3871 435.3920 477.4390 498.0584 515.3003 534.2327 551.3069 565.5590 606.5465 610.9128 619.0697 642.4120 667.9889 680.9766 688.9669 702.0042 727.2400 742.0933 752.1249 764.8354 774.6412 778.0104 781.3087 797.0099 799.7540 811.0148 831.8005 852.2022 856.4814 889.1619 931.0089 956.0888 967.3829 981.6000 985.0376 988.8697 996.7572 1000.1982 1001.0204 1009.1771 1009.7779 1019.7034 1026.7709 1035.4192 1041.7599 1074.0389 1085.1218 1112.5787 1113.7562 1118.4969 1128.3389 1133.1125 1134.6417 1160.3537 1175.0193 1183.1593 1193.4742 1220.4541 1246.5898 1248.9851 1255.8116 1288.5556 1298.5128 1317.0844 1339.3427 1350.4966 1356.6344 1373.9715 1381.9819 1398.5237 1400.3664 1409.1713 1434.3360 1441.1720 1461.5790 1461.8580 1461.9576 1471.9396 1473.2711 1478.4647 1486.0551 1486.8488 1497.7473 1545.7813 1584.3989 1592.9060 1613.2973 1615.7410 1616.6842 1637.1690 2995.1499 2996.6468 3008.6896 3009.6688 3068.1125 3069.1435 3091.9967 3092.9778 3107.6436 3109.8356 3127.8545 3133.9489 3144.7080 3147.1318 3154.6064 3161.2080 3168.5316 3173.6500 3183.8291</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">3.4392 5.5970 6.0101 4.6835 3.9579 5.2171 5.5415 6.1851 5.3372 3.2875 2.8168 5.0306 6.6055 4.6218 3.1360 5.3971 4.2083 3.8474 4.3602 5.0771 3.5052 3.4031 4.7363 5.7513 1.4166 2.3912 6.9368 7.6283 5.4510 8.3217 4.4529 3.9000 6.9173 5.4925 2.8643 6.8637 6.9439 8.7404 5.8330 4.6059 7.1995 7.5450 4.8017 8.6647 7.2853 6.8608 9.4119 7.4178 7.7065 7.2543 1.8551 8.2539 6.0291 3.5348 4.3015 4.0785 1.9800 2.1491 1.1170 1.1111 4.7141 4.2728 5.4145 1.2651 1.3949 1.4201 8.5905 1.4100 1.5935 6.1246 4.9123 4.8128 1.3294 1.5440 3.2145 7.4839 2.2907 2.5914 4.6180 3.4892 2.3446 1.8577 2.3778 2.2396 2.8006 5.4101 1.4635 1.4715 2.6149 1.0550 1.0694 1.1174 5.8589 1.1408 1.1370 3.2384 2.0076 3.0427 1.5248 3.2199 1.4699 1.6061 6.4604 9.7163 1.2741 1.3285 3.7396 2.3158 2.6098 1.2362 1.7274 1.2853 1.1251 1.1037 2.2855 1.0821 1.1534 3.1756 7.7530 6.0620 7.5465 6.5137 7.4445 9.2681 11.7982 1.0358 1.0360 1.0583 1.0580 1.1063 1.1068 1.0986 1.0985 1.1025 1.1024 1.0852 1.0880 1.0926 1.0867 1.0968 1.0910 1.1017 1.0955 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0008 0.0011 0.0019 0.0019 0.0028 0.0051 0.0061 0.0083 0.0083 0.0063 0.0060 0.0244 0.0354 0.0288 0.0223 0.0514 0.0615 0.0609 0.0912 0.1204 0.0975 0.1078 0.1535 0.2030 0.0521 0.0943 0.3288 0.3987 0.3501 0.5796 0.3195 0.3061 0.5777 0.5151 0.2755 0.6844 0.7756 1.1739 0.8525 0.7206 1.2106 1.3511 0.9049 1.8781 1.6020 1.5492 2.2885 1.9501 2.1056 2.0288 0.5386 2.5720 1.9562 1.1781 1.4825 1.4420 0.7061 0.7730 0.4181 0.4187 1.8269 1.7418 2.3168 0.5468 0.6498 0.7252 4.6266 0.7774 0.9046 3.5013 2.8302 2.8173 0.7835 0.9116 1.9288 4.4960 1.4034 1.6096 2.9170 2.2311 1.5936 1.2888 1.7341 1.6368 2.0643 4.0582 1.1071 1.1162 2.0744 0.8582 0.8820 0.9377 5.1418 1.0445 1.0450 3.0090 1.9639 3.0227 1.5584 3.4031 1.5795 1.7416 7.1856 10.9334 1.4682 1.5349 4.3752 2.8071 3.1937 1.5559 2.1750 1.6185 1.4362 1.4115 2.9435 1.4080 1.5023 4.1971 10.9148 8.9659 11.2818 9.9886 11.4506 14.2722 18.6317 5.4746 5.4811 5.6442 5.6465 6.1357 6.1426 6.1884 6.1914 6.2732 6.2817 6.2556 6.2958 6.3661 6.3413 6.4309 6.4234 6.5168 6.5009 6.5687</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.8816 0.9554 0.5252 1.7416 0.8438 0.8985 0.3232 0.5197 0.1344 0.6193 1.0592 0.8250 0.2812 1.0776 1.8365 0.2870 1.3701 1.0770 0.4533 3.8711 2.1223 2.8694 3.1876 3.8696 0.4972 1.8041 2.4297 9.6748 3.0489 5.6205 14.1310 3.5739 3.6282 3.1894 0.0231 2.8266 0.3686 4.2881 1.2726 6.8234 8.8460 4.0098 2.8469 4.5083 14.5106 5.1027 4.2249 3.1443 1.2961 1.3479 42.7257 10.9679 4.1049 19.7295 20.9081 12.5046 28.8626 74.4046 2.2220 3.2766 13.4861 0.0250 0.8859 0.4216 0.6169 3.3876 38.5393 10.2073 13.3838 181.0674 6.4768 88.8370 1.1508 18.8893 14.6766 201.2477 31.3549 59.4805 397.1574 68.8403 13.8567 18.0035 10.2001 4.3881 33.1347 186.3193 6.0801 6.5972 87.9053 0.4478 2.7184 0.3547 321.0930 1.1872 0.1333 157.4542 101.4955 70.0317 10.4583 67.2018 3.2843 7.2724 1.8492 12.3264 28.0099 42.0440 43.5863 7.0758 51.8331 15.3204 1.0922 12.0458 8.8151 3.2122 21.7034 3.6534 46.3650 72.9569 15.8313 5.6131 32.3399 47.6808 55.5176 72.7874 232.2766 20.8215 22.5640 19.6027 21.2818 6.1665 7.7911 31.4032 32.8107 35.3337 38.1489 1.6000 0.5219 13.6050 1.5136 24.8818 9.1863 20.1880 3.2019 8.7101</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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         </module>
      </module>
   </module>
</module>
