<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293500</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.25246"
                        y3="-0.36412"
                        z3="-2.60246"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.09622"
                        y3="-2.21124"
                        z3="-1.56068"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.53199"
                        y3="-1.57171"
                        z3="-2.83062"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.34465"
                        y3="0.8476"
                        z3="1.29137"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.96438"
                        y3="0.27007"
                        z3="0.06495"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.95957"
                        y3="-1.17736"
                        z3="1.23554"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-4.93032"
                        y3="-3.25306"
                        z3="0.15417"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-4.60774"
                        y3="-2.0648"
                        z3="1.88936"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-6.0992"
                        y3="-1.52336"
                        z3="0.49003"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-1.43788"
                        y3="-1.16844"
                        z3="-0.79127"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-2.13761"
                        y3="-2.9016"
                        z3="0.18358"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-1.85996"
                        y3="-1.12111"
                        z3="1.28759"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.44451"
                        y3="0.88467"
                        z3="-1.30496"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-4.06082"
                        y3="-1.58337"
                        z3="-1.54859"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.48962"
                        y3="3.38029"
                        z3="2.35812"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.88005"
                        y3="3.73685"
                        z3="-0.45206"/>
                  <atom elementType="N"
                        id="a17"
                        x3="1.23949"
                        y3="0.72803"
                        z3="0.75858"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-2.04335"
                        y3="1.75742"
                        z3="-0.11946"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.71953"
                        y3="-0.36475"
                        z3="-0.71904"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.79843"
                        y3="-1.1439"
                        z3="-0.22892"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.47292"
                        y3="-1.11967"
                        z3="-0.23067"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.03199"
                        y3="0.35974"
                        z3="-0.02916"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.39923"
                        y3="-1.12223"
                        z3="-1.91287"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.7427"
                        y3="-0.11281"
                        z3="0.44748"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.84666"
                        y3="-1.98968"
                        z3="0.57418"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.33051"
                        y3="-1.57831"
                        z3="0.1219"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.79628"
                        y3="-0.49426"
                        z3="0.95957"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.09347"
                        y3="1.2430"
                        z3="-0.80679"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.72135"
                        y3="-1.15798"
                        z3="2.20398"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.3152"
                        y3="1.53652"
                        z3="-2.17092"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.59236"
                        y3="1.32078"
                        z3="1.80071"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-1.16902"
                        y3="2.55938"
                        z3="-0.78583"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.05511"
                        y3="-0.53466"
                        z3="3.25814"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.41161"
                        y3="2.36603"
                        z3="-2.8353"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.47579"
                        y3="0.72736"
                        z3="3.06434"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.31179"
                        y3="2.88764"
                        z3="-2.14167"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-0.02077"
                        y3="2.66487"
                        z3="1.5144"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-0.00188"
                        y3="3.07064"
                        z3="0.02023"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.7267"
                        y3="-1.16211"
                        z3="-1.0667"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.71989"
                        y3="-2.18499"
                        z3="-0.01976"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.08077"
                        y3="0.61831"
                        z3="-0.31219"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.9656"
                        y3="0.61519"
                        z3="1.0604"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.67104"
                        y3="1.35052"
                        z3="-0.86047"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.6456"
                        y3="-0.99074"
                        z3="-2.22694"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.18091"
                        y3="-2.13713"
                        z3="2.33896"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.18739"
                        y3="1.14072"
                        z3="-2.69017"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.98423"
                        y3="-1.02449"
                        z3="4.23189"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.55884"
                        y3="2.61022"
                        z3="-3.88989"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.0529"
                        y3="1.24364"
                        z3="3.86906"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.57835"
                        y3="3.53389"
                        z3="-2.6317"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="C20H12F12N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">560.2058384</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/C20H12F12N2O4/c21-17(22,23)15(37,18(24,25)26)7-9-3-1-5-11(33-9)13(35)14(36)12-6-2-4-10(34-12)8-16(38,19(27,28)29)20(30,31)32/h1-6,37-38H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,30,35,36,21,22,27,28,31,32,37,38,19,20,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,17,18,15,16,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,33.2,34.2,35.1,36.1/rA:50FFFFFFFFFFFFOOO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s13;s14;s19;s20;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s17s21;s18s22;s27;s28;s17;s18;s29;s30;s31s33;s32s34;s15s31;s16s32s37;s21;s21;s22;s22;s13;s14;s29;s30;s33;s34;s35;s36;/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-26746.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=000293500.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000293500</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 19 19 19 19 19 19 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 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 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 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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">23 23 23 24 24 24 25 25 25 26 26 26 19 43 20 44 37 38 27 31 28 32 21 23 24 22 25 26 27 39 40 28 41 42 29 30 33 45 34 46 35 37 36 38 35 47 36 48 49 50 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3335 1.3401 1.3403 1.339 1.3362 1.3421 1.334 1.3388 1.3392 1.3411 1.3387 1.3376 1.4071 1.0064 1.4155 0.9919 1.2015 1.202 1.3581 1.3624 1.3564 1.3607 1.537 1.5688 1.572 1.5347 1.5682 1.5705 1.5052 1.1214 1.1137 1.5052 1.1167 1.1211 1.4123 1.4129 1.3941 1.09 1.395 1.0895 1.4009 1.5048 1.4023 1.5078 1.4021 1.0923 1.401 1.0925 1.0925 1.0935 1.5484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">19 20 27 28 13 13 13 21 21 23 14 14 14 22 22 25 19 19 19 27 27 39 20 20 20 28 28 41 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 17 17 21 18 18 22 27 27 33 28 28 34 17 17 35 18 18 36 29 29 35 30 30 36 31 31 33 32 32 34 15 15 31 16 16 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">13 14 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">43 44 31 32 21 23 24 23 24 24 22 25 26 25 26 26 27 39 40 39 40 40 28 41 42 41 42 42 2 3 19 3 19 19 5 6 19 6 19 19 8 9 20 9 20 20 11 12 20 12 20 20 21 29 29 22 30 30 33 45 45 34 46 46 35 37 37 36 38 38 35 47 47 36 48 48 33 49 49 34 50 50 31 38 38 32 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">112.1675 111.9945 118.236 118.2166 114.198 101.3352 107.0916 110.8579 111.7669 111.1062 113.4115 100.7251 107.1963 111.1023 112.592 111.1736 114.3161 108.7482 110.4951 107.8247 110.3268 104.6276 114.3794 109.6833 109.9221 108.5896 109.3575 104.4299 105.3738 104.511 113.344 104.1212 114.6922 113.7446 104.2815 104.2934 112.9014 104.3373 115.3774 114.4422 105.5064 104.5566 113.0464 104.3699 114.4601 113.9049 103.7426 104.76 112.6725 104.301 114.733 115.3988 116.1819 122.1135 121.6898 116.3257 122.139 121.5242 118.7816 120.5896 120.6279 118.7976 120.6857 120.5033 123.0376 115.8874 121.0693 123.0952 115.8119 121.0862 119.6943 120.3033 120.0024 119.6098 120.3562 120.0339 118.1369 120.2968 121.5663 118.1292 120.2217 121.649 123.8656 121.76 114.3744 123.084 122.2338 114.6817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">43 43 43 44 44 44 31 31 27 27 32 32 28 28 13 13 13 23 23 23 24 24 24 13 13 13 21 21 21 24 24 24 13 13 13 21 21 21 23 23 23 14 14 14 25 25 25 26 26 26 14 14 14 22 22 22 26 26 26 14 14 14 22 22 22 25 25 25 19 19 39 39 40 40 20 20 41 41 42 42 17 17 21 21 18 18 22 22 27 27 45 45 28 28 46 46 17 17 37 37 17 17 35 35 18 18 38 38 18 18 36 36 29 29 47 47 30 30 48 48 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">13 13 13 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">19 19 19 20 20 20 27 27 31 31 28 28 32 32 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 36 36 36 36 38 38 38 38 35 35 35 35 36 36 36 36 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">21 23 24 22 25 26 21 29 35 37 22 30 36 38 27 39 40 27 39 40 27 39 40 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 28 41 42 28 41 42 28 41 42 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 17 29 17 29 17 29 18 30 18 30 18 30 33 45 33 45 34 46 34 46 35 47 35 47 36 48 36 48 33 49 33 49 15 38 15 38 34 50 34 50 16 37 16 37 31 49 31 49 32 50 32 50 16 32 16 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">35.1141 154.3362 -89.1849 46.8924 165.6639 -78.0127 178.6896 0.0661 -0.0434 -179.1878 179.8772 -1.3181 0.6776 -178.3867 -69.1158 51.4213 165.7252 177.1925 -62.2705 52.0335 52.6458 173.1828 -72.5133 41.624 162.7047 -77.5849 163.2076 -75.7117 43.9987 -71.8715 49.2092 168.9197 51.6001 -68.1873 170.7046 -74.1697 166.0429 44.9347 161.4223 41.6348 -79.4733 -65.4037 56.8609 171.1384 -178.014 -55.7494 58.5281 56.5414 178.806 -66.9165 41.9826 162.8267 -77.1827 162.4176 -76.7383 43.2523 -71.349 49.4951 169.4856 52.9986 -65.4188 173.2636 -72.4005 169.1821 47.8645 162.1937 43.7763 -77.5413 65.5694 -115.8007 -55.4797 123.1502 -169.1828 9.4471 -99.6361 81.5513 137.505 -41.3076 24.125 -154.6876 -0.0842 -179.7459 -178.6325 1.7058 1.0137 -177.6601 179.7568 1.0831 0.0771 -179.8562 179.7386 -0.1947 -0.0352 -179.9578 178.641 -1.2816 0.0385 179.9574 179.1398 -0.9413 -171.2282 8.677 9.6091 -170.4856 0.2564 -179.7639 179.2729 -0.7474 176.4909 -3.2589 -2.5939 177.6564 -0.0552 -179.973 179.8784 -0.0395 -0.5644 179.4563 179.3584 -0.6209 86.1311 -94.1168 -93.7764 85.9757</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">273</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= 31878 NPrTT= 169324 LenC2= 24409 LenP2D= 72733.</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= 404 RedAO= T EigKep= 8.95D-04 NBF= 404</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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 51 out of a maximum of 273</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">0.00043 0.00217 0.00298 0.00396 0.00494 0.00559 0.00686 0.00876 0.01072 0.01272 0.01441 0.01731 0.01754 0.01884 0.01925 0.02005 0.02045 0.02057 0.02065 0.02073 0.02092 0.02111 0.02123 0.02169 0.02683 0.03113 0.03525 0.03722 0.04756 0.04928 0.05093 0.05178 0.05484 0.05736 0.05833 0.06384 0.06541 0.07349 0.07628 0.07792 0.07854 0.07935 0.08133 0.08387 0.08541 0.08755 0.08825 0.09028 0.09578 0.09774 0.14034 0.14913 0.15628 0.15764 0.15942 0.15991 0.15999 0.16009 0.16132 0.16542 0.17698 0.18500 0.19147 0.19656 0.20808 0.22089 0.22246 0.22667 0.22913 0.23387 0.23650 0.23875 0.24379 0.24579 0.24691 0.24809 0.24971 0.25058 0.25089 0.25235 0.25267 0.25428 0.25678 0.25871 0.25999 0.26126 0.26555 0.26891 0.27299 0.27596 0.27894 0.28446 0.29488 0.30184 0.30696 0.31249 0.31344 0.31558 0.31667 0.31942 0.32213 0.32593 0.32893 0.34410 0.34521 0.34530 0.34544 0.34808 0.35080 0.35788 0.39721 0.41009 0.41203 0.42111 0.43625 0.44005 0.44491 0.44635 0.45610 0.45778 0.46476 0.48793 0.50631 0.51337 0.52365 0.53017 0.53959 0.55004 0.55695 0.56605 0.56962 0.57344 0.57512 0.57651 0.58049 0.58114 0.58574 0.59577 0.65866 0.98788 0.99427 1.05259 2.10814 2.34514</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.62653971D-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">0.00090741 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000023 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="263">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</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">0.000068 0.000014 0.004053 0.000907</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">-1.213144e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 4 5 6 7 8 9 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">23 23 23 24 24 24 25 25 25 26 26 26 19 43 20 44 37 38 27 31 28 32 21 23 24 22 25 26 27 39 40 28 41 42 29 30 33 45 34 46 35 37 36 38 35 47 36 48 49 50 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3923 1.4166 1.4105 1.4113 1.398 1.4164 1.3922 1.4177 1.4165 1.4259 1.3977 1.4128 1.4417 1.0996 1.4236 1.0277 1.2581 1.2596 1.3668 1.3648 1.3616 1.37 1.5623 1.5657 1.5754 1.5875 1.5624 1.5718 1.5229 1.1063 1.1026 1.5159 1.1029 1.1012 1.4146 1.4218 1.411 1.094 1.412 1.0929 1.413 1.5069 1.4126 1.4847 1.4112 1.0942 1.4112 1.0943 1.093 1.0938 1.5514</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">19 20 27 28 13 13 13 21 21 23 14 14 14 22 22 25 19 19 19 27 27 39 20 20 20 28 28 41 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 10 10 10 11 11 12 17 17 21 18 18 22 27 27 33 28 28 34 17 17 35 18 18 36 29 29 35 30 30 36 31 31 33 32 32 34 15 15 31 16 16 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">13 14 17 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">43 44 31 32 21 23 24 23 24 24 22 25 26 25 26 26 27 39 40 39 40 40 28 41 42 41 42 42 2 3 19 3 19 19 5 6 19 6 19 19 8 9 20 9 20 20 11 12 20 12 20 20 21 29 29 22 30 30 33 45 45 34 46 46 35 37 37 36 38 38 35 47 47 36 48 48 33 49 49 34 50 50 31 38 38 32 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">104.1675 115.7483 120.2803 118.4884 111.0991 107.926 108.586 108.8048 110.7408 109.6327 115.552 103.8264 110.2447 109.0958 108.0312 109.9825 114.4682 106.5408 110.4905 107.4027 110.2916 107.2854 112.2746 109.1499 109.77 110.6945 107.416 107.4057 107.8955 107.3361 113.4125 106.4196 110.9639 110.4972 107.0235 106.1971 110.2874 107.3196 113.3992 112.221 107.4117 106.9867 114.3228 106.0618 111.5251 110.1018 106.6493 105.9253 108.8667 107.1918 114.1975 113.4849 117.5797 120.8576 121.4629 115.8123 121.4153 122.7652 119.2245 119.7722 121.002 119.5793 119.4606 120.9478 121.5709 118.9589 119.4549 123.6344 113.8577 122.4922 119.3808 120.2293 120.3885 119.1848 120.2188 120.5916 118.6401 118.867 122.4876 117.6904 119.6264 122.6814 120.9723 119.2699 118.9844 124.9881 118.2799 116.6759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">43 43 43 44 44 44 31 31 27 27 32 32 28 28 13 13 13 23 23 23 24 24 24 13 13 13 21 21 21 24 24 24 13 13 13 21 21 21 23 23 23 14 14 14 25 25 25 26 26 26 14 14 14 22 22 22 26 26 26 14 14 14 22 22 22 25 25 25 19 19 39 39 40 40 20 20 41 41 42 42 17 17 21 21 18 18 22 22 27 27 45 45 28 28 46 46 17 17 37 37 17 17 35 35 18 18 38 38 18 18 36 36 29 29 47 47 30 30 48 48 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">13 13 13 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">19 19 19 20 20 20 27 27 31 31 28 28 32 32 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 34 34 34 34 35 35 35 35 37 37 37 37 36 36 36 36 38 38 38 38 35 35 35 35 36 36 36 36 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">21 23 24 22 25 26 21 29 35 37 22 30 36 38 27 39 40 27 39 40 27 39 40 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 28 41 42 28 41 42 28 41 42 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 17 29 17 29 17 29 18 30 18 30 18 30 33 45 33 45 34 46 34 46 35 47 35 47 36 48 36 48 33 49 33 49 15 38 15 38 34 50 34 50 16 37 16 37 31 49 31 49 32 50 32 50 16 32 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">38.1082 157.3145 -83.9124 59.0768 178.4896 -63.7436 176.1105 -0.309 -1.6635 176.9042 178.1564 -0.8916 0.7302 -177.8563 -44.7272 73.823 -169.9533 -163.406 -44.8558 71.3679 76.0313 -165.4185 -49.1948 50.2924 171.9262 -70.2732 170.9456 -67.4206 50.38 -67.811 53.8227 171.6234 50.3323 -69.6714 168.5137 -71.9064 168.0899 46.275 168.0245 48.0208 -73.7941 4.2017 127.3284 -115.2001 -112.2746 10.8521 128.3236 128.1871 -108.6862 8.7853 52.5682 174.66 -67.8845 176.2976 -61.6106 55.8449 -65.3803 56.7116 174.167 58.1008 -60.9448 175.7871 -69.0226 171.9318 48.6637 172.0009 52.9553 -70.3128 22.383 -161.2205 -95.6788 80.7177 147.7136 -35.89 -103.5455 75.4884 134.2001 -46.766 17.2233 -163.7429 1.6905 -178.7294 -174.5885 4.9916 0.3144 179.0463 -178.6665 0.0655 -1.1114 179.3281 179.3138 -0.2467 0.4569 179.6617 -178.2558 0.9491 2.1897 -178.6314 -176.3711 2.8078 156.359 -33.7871 -25.0424 144.8114 0.0272 -179.485 178.4947 -1.0175 171.5414 -11.2379 -7.0634 170.1573 -0.7591 -179.9065 178.8008 -0.3467 -0.6137 178.8825 -179.8155 -0.3193 82.9381 -94.4763 -87.0909</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.252465"
                                 y3="-0.364122"
                                 z3="-2.602464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="5.096218"
                                 y3="-2.211236"
                                 z3="-1.560682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.531986"
                                 y3="-1.57171"
                                 z3="-2.830616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.344653"
                                 y3="0.847602"
                                 z3="1.291366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.964381"
                                 y3="0.270065"
                                 z3="0.06495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.959572"
                                 y3="-1.177355"
                                 z3="1.235536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-4.93032"
                                 y3="-3.253055"
                                 z3="0.154169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-4.607738"
                                 y3="-2.064797"
                                 z3="1.889355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-6.099204"
                                 y3="-1.523361"
                                 z3="0.490026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-1.437879"
                                 y3="-1.168435"
                                 z3="-0.791268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-2.137613"
                                 y3="-2.901603"
                                 z3="0.183582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-1.859961"
                                 y3="-1.121113"
                                 z3="1.287588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.444508"
                                 y3="0.884673"
                                 z3="-1.304959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.060822"
                                 y3="-1.583371"
                                 z3="-1.548593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.489617"
                                 y3="3.38029"
                                 z3="2.35812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.880053"
                                 y3="3.73685"
                                 z3="-0.452062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="1.239488"
                                 y3="0.728027"
                                 z3="0.758576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-2.043348"
                                 y3="1.75742"
                                 z3="-0.119455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.719532"
                                 y3="-0.364753"
                                 z3="-0.719043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.798426"
                                 y3="-1.143896"
                                 z3="-0.228916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.472921"
                                 y3="-1.11967"
                                 z3="-0.230674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.031991"
                                 y3="0.359737"
                                 z3="-0.029155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.399232"
                                 y3="-1.122233"
                                 z3="-1.912869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.742696"
                                 y3="-0.112812"
                                 z3="0.447477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.846659"
                                 y3="-1.989677"
                                 z3="0.574179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.330514"
                                 y3="-1.578305"
                                 z3="0.121901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.796283"
                                 y3="-0.49426"
                                 z3="0.959568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.093466"
                                 y3="1.243001"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.721346"
                                 y3="-1.157978"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.3152"
                                 y3="1.536518"
                                 z3="-2.17092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.592363"
                                 y3="1.320784"
                                 z3="1.800707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.169023"
                                 y3="2.559379"
                                 z3="-0.785828">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.055113"
                                 y3="-0.534658"
                                 z3="3.258135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.411606"
                                 y3="2.366028"
                                 z3="-2.835302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.475794"
                                 y3="0.727359"
                                 z3="3.064339">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-1.311787"
                                 y3="2.887637"
                                 z3="-2.141673">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.020767"
                                 y3="2.664865"
                                 z3="1.514398">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-0.001878"
                                 y3="3.070639"
                                 z3="0.020229">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.726703"
                                 y3="-1.162114"
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                           <atom elementType="H"
                                 id="a40"
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                                 y3="-2.184994"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.080773"
                                 y3="0.618314"
                                 z3="-0.312185">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.965597"
                                 y3="0.615193"
                                 z3="1.060396">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
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                                 y3="1.350517"
                                 z3="-0.860469">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
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                                 y3="-0.99074"
                                 z3="-2.226941">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.180907"
                                 y3="-2.137131"
                                 z3="2.338964">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.187394"
                                 y3="1.14072"
                                 z3="-2.690173">
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                           <atom elementType="H"
                                 id="a47"
                                 x3="0.984228"
                                 y3="-1.024489"
                                 z3="4.231894">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.558843"
                                 y3="2.610224"
                                 z3="-3.889891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.052904"
                                 y3="1.243642"
                                 z3="3.869056">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.578349"
                                 y3="3.533886"
                                 z3="-2.631698">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a49" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H12F12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">560.2058384</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12F12N2O4/c21-17(22,23)15(37,18(24,25)26)7-9-3-1-5-11(33-9)13(35)14(36)12-6-2-4-10(34-12)8-16(38,19(27,28)29)20(30,31)32/h1-6,37-38H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,30,35,36,21,22,27,28,31,32,37,38,19,20,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,17,18,15,16,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,33.2,34.2,35.1,36.1/rA:50FFFFFFFFFFFFOOO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s13;s14;s19;s20;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s17s21;s18s22;s27;s28;s17;s18;s29;s30;s31s33;s32s34;s15s31;s16s32s37;s21;s21;s22;s22;s13;s14;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1540357 0.0594160 0.0560303</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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                     <matrix cols="404"
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                                 z3="0.140919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.713347"
                                 y3="-0.748397"
                                 z3="-1.306488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.206713"
                                 y3="-1.358414"
                                 z3="3.336972">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.364074"
                                 y3="1.369296"
                                 z3="-2.791855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.665957"
                                 y3="0.369663"
                                 z3="5.097329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.986959"
                                 y3="3.337379"
                                 z3="-3.569906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.147734"
                                 y3="2.323181"
                                 z3="4.472055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.248683"
                                 y3="4.320405"
                                 z3="-1.970056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a49" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H12F12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">560.2058384</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12F12N2O4/c21-17(22,23)15(37,18(24,25)26)7-9-3-1-5-11(33-9)13(35)14(36)12-6-2-4-10(34-12)8-16(38,19(27,28)29)20(30,31)32/h1-6,37-38H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,30,35,36,21,22,27,28,31,32,37,38,19,20,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,17,18,15,16,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,33.2,34.2,35.1,36.1/rA:50FFFFFFFFFFFFOOO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s13;s14;s19;s20;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s17s21;s18s22;s27;s28;s17;s18;s29;s30;s31s33;s32s34;s15s31;s16s32s37;s21;s21;s22;s22;s13;s14;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 6.553897 5.330795 5.316570 4.669967 6.134875 4.498862 8.970956 9.352810 9.609953 5.058587 6.688518 7.057311 4.954955 6.960955 6.149338 6.668391 3.402399 6.608518 4.260259 7.262600 2.776511 7.525013 5.247158 4.742045 8.713749 6.441044 2.176030 7.506600 1.094041 8.612393 3.874332 6.930520 2.185839 8.878088 3.436532 8.093677 5.379431 6.239938 3.085172 2.554952 8.577078 6.957544 4.414389 6.107430 0.000000 5.709494 7.727084 6.367587 6.853328 6.551986 8.218372 4.400412 4.209964 2.415773 5.354166 5.739265 5.450279 4.805976 3.278199 6.684612 6.189799 6.297611 3.404543 6.146776 3.301515 7.169689 2.798487 6.355848 6.828414 3.389398 4.839339 7.280060 2.178220 8.565363 1.092942 6.760909 3.848459 8.927242 2.185323 8.105762 3.434021 6.111338 5.328458 7.109898 8.178530 2.715511 3.818050 5.119207 3.703687 9.390323 0.000000 8.439489 7.611863 7.322788 5.773220 7.727784 6.384521 10.289998 10.162536 10.531366 6.049087 8.058096 7.720138 6.223742 8.175204 4.994972 6.304183 3.899592 6.741254 6.006748 8.200131 4.735213 7.980678 7.268340 6.370795 9.725421 7.447588 3.433382 7.873995 2.177777 9.079268 3.427787 6.965219 1.094221 9.255508 2.179722 8.270544 4.697416 5.946374 5.048184 4.854328 8.937131 7.194734 5.325879 7.326570 2.525377 9.979969 0.000000 6.243915 8.210836 7.476242 6.305115 6.066134 7.977545 6.608305 6.705855 4.829925 6.892819 7.705748 7.554304 5.249435 4.868892 6.619325 5.093972 6.548894 3.923549 6.491018 5.356423 7.692058 4.753180 6.984611 6.589269 5.765393 6.791989 7.661677 3.444104 8.945983 2.178691 6.883494 3.420007 9.214462 1.094291 8.271559 2.181893 5.997587 4.712815 7.988481 8.587906 4.933564 5.545795 5.453525 4.841355 9.835124 2.524908 10.275113 0.000000 8.518235 8.353811 7.773706 5.575467 7.666895 7.007126 9.883306 9.410018 9.581865 5.857942 8.106170 7.286379 5.846597 7.611254 2.597612 4.533898 3.397618 5.203633 6.193407 7.503175 5.404076 6.823055 7.636509 6.515127 9.026636 7.121398 3.885813 6.472941 3.444903 7.621581 2.163875 5.270943 2.200693 7.672105 1.092959 6.591791 2.705616 4.128004 5.783404 5.935980 7.666863 6.030814 4.760587 6.803659 4.368289 8.604110 2.551901 8.690687 0.000000 6.509605 7.959754 7.579761 4.832012 5.390832 6.905175 8.012507 8.050046 6.586465 6.846669 8.289871 8.027975 4.771592 5.631346 4.940319 2.707610 5.233551 3.424947 5.869294 6.176592 6.841295 5.406983 6.865824 5.617277 7.119556 7.258620 6.442128 3.894248 7.549348 3.445994 5.288782 2.172465 7.607907 2.203371 6.575439 1.093830 4.285571 2.767450 7.409804 7.647972 5.934176 5.788836 4.560674 5.133127 8.506074 4.369217 8.605313 2.558802 6.887647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1222543 0.0904772 0.0756026</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= 365 365 366 367 370 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="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= 31878 NPrTT= 169324 LenC2= 25650 LenP2D= 76751.</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= 404 RedAO= T EigKep= 8.41D-04 NBF= 404</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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= 388 389 389 390 390 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">-2374.59014051174</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2374.79609611527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205955603522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.07873889303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282642777766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2372.09162213959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.987116753447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2374.82408483270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.732462693119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.22127016245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397185329743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24174019925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020470036799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24427931249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002539113242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24461922361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000339911117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24469443487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075211268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24464988680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044548073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24465782054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007933735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24465315925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004661289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24466042060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007261354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24466064454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24466065063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24466065106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24466065113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.24466065113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2375.24466065</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">2.368258402567e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.537614159251e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.745692955308e+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=      513146 IEndB=      513146 NGot=   939524096 MDV=   939191211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939191211 LenY=   939027554</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">-2.42520523e+00 -3.57912093e-02 -3.49145497e-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 9 9 9 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040398060 0.047408519 -0.023513710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032585323 -0.054677775 0.037096499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059886936 -0.015488651 -0.035230812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036578408 0.051879561 0.032726383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055103732 0.017731566 -0.038043296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133594 -0.067267819 0.032223955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007305506 -0.059724455 -0.028569176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028334672 0.006937569 0.066504382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056224920 0.039356424 -0.015842600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032270728 0.030506065 -0.058519523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009626231 -0.069240666 -0.000402358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008045656 0.032736196 0.063507501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016923958 0.030490217 -0.005679071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002896326 -0.003567922 -0.029287991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031565057 0.050554729 0.058329015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060291442 0.048422533 -0.032138268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000898043 0.002794952 -0.004470956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002220989 0.000122511 0.003487086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007086803 -0.005557353 -0.003004578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002649593 -0.003953881 0.008120800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009398756 -0.020519749 -0.007188622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014285592 0.012370104 0.020442293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008605388 0.017729695 0.026094839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015937529 -0.010085675 -0.025913592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024229573 0.012240508 -0.015333999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031351520 0.005613683 0.002663834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000606495 -0.003973421 -0.000525568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000768486 0.000680378 0.004408840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003882552 -0.004086884 -0.005644798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703073 -0.005537821 0.002449904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000501825 0.007882988 -0.004140648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002043884 0.001366955 0.006217833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004253284 -0.000910182 0.013316713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003734186 0.005970652 -0.013504757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002636149 0.001977112 0.007503091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005444620 0.005390779 -0.006540229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026974061 -0.051738566 -0.050913579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054572007 -0.045962919 0.024771507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009059693 0.004196539 0.003903033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001551762 0.006620747 0.001298500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005691244 -0.008468354 -0.001129162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004113663 -0.002839916 -0.009611662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003239698 -0.005926192 0.000661543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230085 -0.000409853 0.001385032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584424 -0.002004994 -0.000992586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004842224 -0.000417462 -0.001303138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113675 -0.000943759 0.001324275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000482617 0.000322078 -0.001479364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000745503 0.001568271 -0.000767766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000752106 0.000432938 0.001254954</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069240666</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025208464</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34086758691</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34087731534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009728426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34100896030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131644963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34098737284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021587465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34101857684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031204001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34101831215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000264690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34102028706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001974910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34102032431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34102032523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34102032548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34102032573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</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">-2375.34102033</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.365254701803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.576840242228e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.944472469027e+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=      513146 IEndB=      513146 NGot=   939524096 MDV=   939191211</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939191211 LenY=   939027554</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">
                  <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="404">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404</array>
                     <array dataType="xsd:string" dictRef="x:label" size="404">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="404">-24.329748 -24.329668 -24.329065 -24.328926 -24.328170 -24.327598 -24.326957 -24.325231 -24.324605 -24.320954 -24.320908 -24.318996 -18.804198 -18.802538 -18.800284 -18.782489 -14.076219 -14.041142 -10.180239 -10.179145 -10.172473 -10.170732 -10.057442 -10.044314 -10.034511 -10.026411 -10.015992 -10.006344 -9.985987 -9.980598 -9.978890 -9.973559 -9.969862 -9.969327 -9.957013 -9.953570 -9.951581 -9.944682 -1.221227 -1.215715 -1.214337 -1.208076 -1.142890 -1.140412 -1.138978 -1.137050 -1.136705 -1.134220 -1.131188 -1.129121 -1.007265 -0.987984 -0.985474 -0.969600 -0.935822 -0.910661 -0.798533 -0.790483 -0.778910 -0.768140 -0.765947 -0.748849 -0.697821 -0.680923 -0.672187 -0.670574 -0.666091 -0.641591 -0.620680 -0.606876 -0.604814 -0.593846 -0.580625 -0.565589 -0.557793 -0.552141 -0.548444 -0.547550 -0.545345 -0.538926 -0.535435 -0.532572 -0.527228 -0.521524 -0.513904 -0.508833 -0.499823 -0.495283 -0.484702 -0.479707 -0.464214 -0.459744 -0.455880 -0.450708 -0.440816 -0.430504 -0.424502 -0.421152 -0.418831 -0.415300 -0.414699 -0.412050 -0.411019 -0.409730 -0.409388 -0.405783 -0.404550 -0.403494 -0.400562 -0.395353 -0.392954 -0.390365 -0.388418 -0.386682 -0.385147 -0.382754 -0.380384 -0.378759 -0.376958 -0.374876 -0.373493 -0.372669 -0.369174 -0.366829 -0.365682 -0.364292 -0.363140 -0.360644 -0.358495 -0.356799 -0.353910 -0.351518 -0.319557 -0.308761 -0.296050 -0.291434 -0.282411 -0.279029 -0.273807 -0.270058 -0.257853 -0.252848 -0.224001 -0.148235 -0.139305 -0.114232 -0.094614 -0.068736 -0.047577 -0.036596 -0.025181 -0.008633 0.006229 0.015406 0.018841 0.020110 0.022567 0.027711 0.028872 0.033960 0.039350 0.041010 0.056328 0.059999 0.070010 0.079260 0.086730 0.088995 0.094408 0.100979 0.111312 0.114236 0.117111 0.118396 0.122382 0.127867 0.129733 0.131714 0.137487 0.150078 0.154618 0.162355 0.163650 0.169524 0.170748 0.176249 0.183846 0.186221 0.187682 0.198537 0.201677 0.210285 0.214754 0.217890 0.223494 0.231121 0.233217 0.241642 0.245149 0.246753 0.250897 0.254915 0.264279 0.264543 0.273918 0.275790 0.284260 0.286404 0.290832 0.296790 0.302063 0.307284 0.308885 0.311353 0.315009 0.318703 0.327607 0.329145 0.333499 0.337381 0.342836 0.345217 0.348966 0.351146 0.352520 0.358793 0.362981 0.366888 0.371589 0.376316 0.380028 0.397331 0.401753 0.404656 0.407280 0.409787 0.424004 0.433818 0.436032 0.438205 0.447158 0.457519 0.464778 0.468633 0.472072 0.478237 0.495628 0.507187 0.511882 0.521440 0.533317 0.537593 0.539257 0.553889 0.559474 0.567098 0.572202 0.575837 0.592108 0.598636 0.628250 0.635335 0.643249 0.652619 0.669803 0.680579 0.684847 0.703945 0.709486 0.717009 0.727271 0.737014 0.741364 0.749953 0.756058 0.764678 0.769192 0.777494 0.778706 0.786787 0.798094 0.808849 0.813234 0.823838 0.830075 0.836485 0.843659 0.845786 0.852158 0.856255 0.869338 0.873376 0.880322 0.888627 0.900261 0.901781 0.911534 0.918169 0.928604 0.929427 0.936254 0.941427 0.949636 0.958531 0.967774 0.974549 0.981782 0.984299 1.000501 1.004948 1.009283 1.016277 1.021513 1.028901 1.033912 1.041863 1.049890 1.054426 1.068994 1.078702 1.086023 1.090913 1.093036 1.105895 1.119411 1.123019 1.124728 1.151955 1.155977 1.164844 1.171018 1.176517 1.183089 1.190364 1.206946 1.216503 1.219663 1.230965 1.257128 1.286369 1.295436 1.331082 1.334684 1.374297 1.390267 1.419186 1.438279 1.461103 1.490785 1.518598 1.666598 1.681922 1.742779 1.796418 1.829952 1.848191 1.862891 1.897424 1.928241 1.940677 1.954854 1.977607 2.141091 2.164846 2.180614 2.185964 22.219107 22.226122 22.298098 22.351929 22.369780 22.371340 22.437805 22.458180 22.479921 22.495941 22.511388 22.540936 22.558175 22.580612 22.601200 22.625791 22.632571 22.656880 22.698330 22.719585 31.509327 31.541108 41.497724 41.509959 41.548290 41.593090 52.889282 52.899632 52.914125 52.919993 52.949853 52.954972 52.956834 52.967487 53.015372 53.026257 53.044882 53.048501</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="404">37.166292 37.166530 37.166129 37.166420 37.166094 37.165792 37.166574 37.166361 37.166087 37.166373 37.166568 37.165988 29.116621 29.116395 29.116685 29.115806 22.043875 22.044445 15.964150 15.964688 15.964527 15.964364 15.958641 15.959152 15.953741 15.953221 15.955138 15.953507 15.954891 15.952675 15.955349 15.953909 15.953772 15.954281 15.955295 15.953863 15.953886 15.954293 3.246094 3.322528 3.260885 3.316756 3.839624 3.853926 3.882341 3.887693 3.859790 3.865623 3.880876 3.885172 2.553961 2.369617 2.732727 2.472179 1.950964 1.856865 1.757131 1.688919 1.816643 1.719454 1.886866 1.886664 1.841402 1.819744 2.736403 1.740662 2.783292 1.636287 2.032875 2.271471 2.282852 1.922417 1.828781 2.047659 2.142484 2.480151 2.349687 2.494247 2.145836 2.797172 2.265311 2.710741 2.652537 2.675194 1.618223 1.811022 1.905687 1.939938 1.492102 1.438527 1.605827 1.498186 1.637513 1.364571 1.633804 1.875187 1.871672 2.540289 2.456306 2.792227 2.600578 2.810703 2.594385 2.724582 2.822323 2.535696 2.470472 2.797661 2.119871 2.189880 2.432318 3.031212 2.852481 2.878923 2.417623 2.491664 2.851038 2.741472 2.769403 3.230004 3.003633 3.062990 3.328549 3.093266 3.256173 3.351721 2.138276 2.596550 3.408605 2.055313 2.044331 2.418861 1.415239 2.356389 1.345114 1.541099 2.327331 2.318285 2.245621 1.574176 2.370441 1.976621 2.422514 1.893654 1.900756 1.616357 1.642447 1.898515 1.863804 2.950441 3.123688 3.156138 3.378578 3.644972 3.696627 3.389619 3.559228 3.556260 2.098943 3.466138 3.543026 3.709417 1.966697 1.666044 1.501957 1.570568 1.536587 2.059322 1.691555 1.723266 1.580784 1.851095 2.204223 2.070005 2.124860 2.106280 2.001070 2.199523 1.769023 2.215241 1.556111 2.511014 1.697024 2.096463 1.910628 1.665887 1.869521 1.700657 1.736824 2.199984 1.514920 1.599176 1.882627 1.741374 2.007480 1.579951 1.674314 2.079135 1.922427 2.021773 1.923163 1.643613 1.797772 2.038778 1.999447 1.790517 2.013264 2.037749 1.853709 1.945331 1.958581 2.269078 2.030337 1.999652 2.072899 1.841206 1.924445 1.963384 1.756509 1.691902 1.943476 1.754781 1.868236 1.730976 1.813885 2.248337 2.034029 2.087308 2.059052 2.065780 2.141902 2.086674 1.943258 2.234098 2.216152 1.980755 2.200501 1.878343 2.204637 2.066988 2.224326 2.124122 2.266209 2.118962 2.090460 2.150333 2.483352 2.421315 1.944061 2.179608 2.467222 2.129263 2.733471 2.934329 2.728883 2.633835 2.003327 2.406012 2.243243 2.565889 2.517411 2.329461 2.423358 2.559527 2.695200 3.001949 2.807146 2.591651 2.871322 2.583920 2.823421 2.839608 2.916174 2.812682 2.842253 2.756458 2.788726 2.747373 2.821572 2.822973 3.049221 2.923944 3.182627 3.089855 2.983506 2.963922 2.961777 2.993450 3.036117 2.937058 2.825085 2.838898 2.928816 2.837971 3.028138 3.110742 2.986211 2.992456 3.073890 3.088486 3.010073 3.069331 2.998141 3.169160 3.051023 3.081385 3.218958 3.108698 3.230587 3.233612 3.243782 3.093279 3.217392 3.170959 3.336333 3.043110 3.340775 3.079017 3.314866 3.350068 3.330881 3.288278 3.262467 3.137436 3.155230 3.295055 3.102494 3.220193 3.213549 3.188666 3.105192 3.239447 3.310695 3.475026 3.501829 3.172904 3.451606 3.474427 3.161360 3.374258 3.307173 3.113488 3.286138 3.108600 3.028488 3.035249 3.234017 3.309171 4.073036 4.249267 5.114322 5.192298 5.439732 6.040150 6.155797 6.311574 6.248100 5.987633 6.435523 6.451538 6.446807 6.409301 6.443476 6.487791 6.480383 6.520048 57.397080 57.395870 57.405295 57.395220 57.396678 57.396776 57.415936 57.413605 57.409593 57.404367 57.399504 57.399078 57.394275 57.403565 57.394666 57.392159 57.386408 57.388667 57.385391 57.385434 80.069645 80.069331 105.844247 105.841392 105.842513 105.839960 135.440137 135.438196 135.436483 135.436709 135.431713 135.430979 135.431772 135.429396 135.435027 135.434482 135.430987 135.431104</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.365254701803D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT71763.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-24T00:45:52.000+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 F F F F F F 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 H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.100151 -0.126578 -0.123729 -0.125722 -0.108075 -0.132500 -0.099051 -0.120799 -0.118194 -0.137058 -0.107791 -0.118651 -0.421013 -0.407336 -0.114615 -0.119421 -0.067734 0.014317 0.005593 -0.002117 -0.662778 -0.637005 0.338787 0.351471 0.347453 0.350868 0.224910 0.146637 -0.317424 -0.339316 0.094204 0.064868 -0.159091 -0.180174 -0.294049 -0.284310 0.013080 -0.007693 0.282686 0.262921 0.267744 0.285212 0.400905 0.377454 0.259727 0.264797 0.252361 0.256770 0.281509 0.288100</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="2.93223978"
                        z3="-2.56209693"/>
                  <atom elementType="C"
                        id="a35"
                        x3="1.41382173"
                        y3="1.54358534"
                        z3="3.75373204"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.8942644"
                        y3="3.48398921"
                        z3="-1.6870417"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.09114497"
                        y3="2.82864127"
                        z3="2.03310295"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.22482496"
                        y3="3.38572798"
                        z3="0.59137873"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.45347729"
                        y3="-2.26637237"
                        z3="0.96630427"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.1908262"
                        y3="-1.90516915"
                        z3="0.84125766"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.29355696"
                        y3="0.2319437"
                        z3="-0.50789127"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.10361255"
                        y3="0.11895839"
                        z3="0.80624426"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.7170196"
                        y3="0.39472637"
                        z3="0.14091913"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.71334653"
                        y3="-0.74839732"
                        z3="-1.30648788"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.20671335"
                        y3="-1.35841423"
                        z3="3.33697167"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.36407412"
                        y3="1.36929581"
                        z3="-2.79185538"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.6659573"
                        y3="0.36966339"
                        z3="5.09732922"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.98695913"
                        y3="3.33737862"
                        z3="-3.56990649"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.14773434"
                        y3="2.32318078"
                        z3="4.47205509"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.24868284"
                        y3="4.32040457"
                        z3="-1.97005609"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">560.2058384</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12F12N2O4/c21-17(22,23)15(37,18(24,25)26)7-9-3-1-5-11(33-9)13(35)14(36)12-6-2-4-10(34-12)8-16(38,19(27,28)29)20(30,31)32/h1-6,37-38H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,30,35,36,21,22,27,28,31,32,37,38,19,20,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,17,18,15,16,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,33.2,34.2,35.1,36.1/rA:50FFFFFFFFFFFFOOO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s13;s14;s19;s20;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s17s21;s18s22;s27;s28;s17;s18;s29;s30;s31s33;s32s34;s15s31;s16s32s37;s21;s21;s22;s22;s13;s14;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000293500</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H12F12N2O4)]</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="1.29055"
                        y3="-1.93528"
                        z3="-2.90395"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.94402"
                        y3="-2.9673"
                        z3="-1.73844"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.79179"
                        y3="-3.13164"
                        z3="-1.05504"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.12711"
                        y3="1.14404"
                        z3="-0.6051"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.06481"
                        y3="0.11749"
                        z3="-2.61603"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.37299"
                        y3="-0.70951"
                        z3="-0.95936"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-3.42299"
                        y3="-3.01922"
                        z3="-2.47395"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-4.98929"
                        y3="-2.12763"
                        z3="-1.10249"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-4.15644"
                        y3="-0.91263"
                        z3="-2.82228"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-1.27752"
                        y3="-1.74812"
                        z3="1.0285"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-2.11178"
                        y3="-3.53453"
                        z3="-0.08567"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-3.4657"
                        y3="-2.29788"
                        z3="1.2389"/>
                  <atom elementType="O"
                        id="a13"
                        x3="0.7101"
                        y3="-0.20076"
                        z3="-0.7835"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-1.55465"
                        y3="-1.15244"
                        z3="-1.73668"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.55178"
                        y3="3.48808"
                        z3="2.8902"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.12636"
                        y3="4.23463"
                        z3="0.36084"/>
                  <atom elementType="N"
                        id="a17"
                        x3="1.19233"
                        y3="0.67732"
                        z3="1.50003"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-1.52947"
                        y3="1.8563"
                        z3="0.03445"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.91631"
                        y3="-0.98656"
                        z3="-0.70609"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.69659"
                        y3="-1.24698"
                        z3="-0.89197"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.18446"
                        y3="-1.46259"
                        z3="0.7576"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.21783"
                        y3="0.12591"
                        z3="-0.28903"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.73154"
                        y3="-2.24433"
                        z3="-1.62001"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.11715"
                        y3="-0.11696"
                        z3="-1.23881"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.79938"
                        y3="-1.84874"
                        z3="-1.8209"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.40897"
                        y3="-2.22556"
                        z3="0.30395"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.99158"
                        y3="-0.3853"
                        z3="1.81657"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.44351"
                        y3="1.3168"
                        z3="-0.81842"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.5526"
                        y3="-0.51159"
                        z3="3.10905"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.63244"
                        y3="1.83695"
                        z3="-2.12812"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.91751"
                        y3="1.63397"
                        z3="2.43384"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.77157"
                        y3="2.91097"
                        z3="-0.40172"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.24985"
                        y3="0.45723"
                        z3="4.08911"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.85409"
                        y3="2.93224"
                        z3="-2.5621"/>
                  <atom elementType="C"
                        id="a35"
                        x3="1.41382"
                        y3="1.54359"
                        z3="3.75373"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.89426"
                        y3="3.48399"
                        z3="-1.68704"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.09115"
                        y3="2.82864"
                        z3="2.0331"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.22483"
                        y3="3.38573"
                        z3="0.59138"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.45348"
                        y3="-2.26637"
                        z3="0.9663"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.19083"
                        y3="-1.90517"
                        z3="0.84126"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.29356"
                        y3="0.23194"
                        z3="-0.50789"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.10361"
                        y3="0.11896"
                        z3="0.80624"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.71702"
                        y3="0.39473"
                        z3="0.14092"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.71335"
                        y3="-0.7484"
                        z3="-1.30649"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.20671"
                        y3="-1.35841"
                        z3="3.33697"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.36407"
                        y3="1.3693"
                        z3="-2.79186"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.66596"
                        y3="0.36966"
                        z3="5.09733"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.98696"
                        y3="3.33738"
                        z3="-3.56991"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.14773"
                        y3="2.32318"
                        z3="4.47206"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.24868"
                        y3="4.32041"
                        z3="-1.97006"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="C20H12F12N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">560.2058384</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/C20H12F12N2O4/c21-17(22,23)15(37,18(24,25)26)7-9-3-1-5-11(33-9)13(35)14(36)12-6-2-4-10(34-12)8-16(38,19(27,28)29)20(30,31)32/h1-6,37-38H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,30,35,36,21,22,27,28,31,32,37,38,19,20,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,17,18,15,16,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,33.2,34.2,35.1,36.1/rA:50FFFFFFFFFFFFOOO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s13;s14;s19;s20;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s17s21;s18s22;s27;s28;s17;s18;s29;s30;s31s33;s32s34;s15s31;s16s32s37;s21;s21;s22;s22;s13;s14;s29;s30;s33;s34;s35;s36;/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-29298.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=000293500-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">000293500</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 19 19 19 19 19 19 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 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 1 1 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 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">0.000337 0.000079 0.079839 0.024123</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.755228e-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">5083.3343464197</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">960</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">143</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">143</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="1.290553"
                                 y3="-1.935277"
                                 z3="-2.903951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.944021"
                                 y3="-2.967303"
                                 z3="-1.738444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.791794"
                                 y3="-3.131637"
                                 z3="-1.055039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.12711"
                                 y3="1.144045"
                                 z3="-0.605103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.064812"
                                 y3="0.117485"
                                 z3="-2.616034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.372989"
                                 y3="-0.709514"
                                 z3="-0.959363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-3.422993"
                                 y3="-3.019222"
                                 z3="-2.473946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-4.989292"
                                 y3="-2.127634"
                                 z3="-1.102493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-4.156441"
                                 y3="-0.912631"
                                 z3="-2.822284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-1.277522"
                                 y3="-1.748124"
                                 z3="1.028497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-2.111776"
                                 y3="-3.534526"
                                 z3="-0.08567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-3.465704"
                                 y3="-2.297884"
                                 z3="1.238903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="0.710095"
                                 y3="-0.20076"
                                 z3="-0.783503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-1.554646"
                                 y3="-1.152442"
                                 z3="-1.736678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.551778"
                                 y3="3.488078"
                                 z3="2.890203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="1.126359"
                                 y3="4.234633"
                                 z3="0.360836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="1.192331"
                                 y3="0.677319"
                                 z3="1.500026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-1.529472"
                                 y3="1.856299"
                                 z3="0.034445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.916306"
                                 y3="-0.986556"
                                 z3="-0.706094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.696591"
                                 y3="-1.24698"
                                 z3="-0.891969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.18446"
                                 y3="-1.46259"
                                 z3="0.7576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.217826"
                                 y3="0.125907"
                                 z3="-0.289032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.731543"
                                 y3="-2.244328"
                                 z3="-1.620013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.117154"
                                 y3="-0.116962"
                                 z3="-1.238808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.799383"
                                 y3="-1.848742"
                                 z3="-1.820898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.408966"
                                 y3="-2.225561"
                                 z3="0.303945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.991581"
                                 y3="-0.385302"
                                 z3="1.816573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.443507"
                                 y3="1.316798"
                                 z3="-0.818422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.552601"
                                 y3="-0.511589"
                                 z3="3.109049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.632444"
                                 y3="1.836945"
                                 z3="-2.128121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.917514"
                                 y3="1.633969"
                                 z3="2.433835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.771565"
                                 y3="2.91097"
                                 z3="-0.401715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.249845"
                                 y3="0.457234"
                                 z3="4.089112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-1.854089"
                                 y3="2.93224"
                                 z3="-2.562097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="1.413822"
                                 y3="1.543585"
                                 z3="3.753732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.894264"
                                 y3="3.483989"
                                 z3="-1.687042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.091145"
                                 y3="2.828641"
                                 z3="2.033103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.224825"
                                 y3="3.385728"
                                 z3="0.591379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.453477"
                                 y3="-2.266372"
                                 z3="0.966304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.190826"
                                 y3="-1.905169"
                                 z3="0.841258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.293557"
                                 y3="0.231944"
                                 z3="-0.507891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.103613"
                                 y3="0.118958"
                                 z3="0.806244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.71702"
                                 y3="0.394726"
                                 z3="0.140919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.713347"
                                 y3="-0.748397"
                                 z3="-1.306488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.206713"
                                 y3="-1.358414"
                                 z3="3.336972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.364074"
                                 y3="1.369296"
                                 z3="-2.791855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.665957"
                                 y3="0.369663"
                                 z3="5.097329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.986959"
                                 y3="3.337379"
                                 z3="-3.569906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.147734"
                                 y3="2.323181"
                                 z3="4.472055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.248683"
                                 y3="4.320405"
                                 z3="-1.970056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a49" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H12F12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">560.2058384</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12F12N2O4/c21-17(22,23)15(37,18(24,25)26)7-9-3-1-5-11(33-9)13(35)14(36)12-6-2-4-10(34-12)8-16(38,19(27,28)29)20(30,31)32/h1-6,37-38H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,30,35,36,21,22,27,28,31,32,37,38,19,20,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,17,18,15,16,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,33.2,34.2,35.1,36.1/rA:50FFFFFFFFFFFFOOO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s13;s14;s19;s20;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s17s21;s18s22;s27;s28;s17;s18;s29;s30;s31s33;s32s34;s15s31;s16s32s37;s21;s21;s22;s22;s13;s14;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.271000 0.000000 2.257989 2.264096 0.000000 4.259092 4.268626 4.892607 0.000000 2.728502 3.209466 4.261468 2.258661 0.000000 3.845170 2.783259 4.324441 2.261282 2.267116 0.000000 4.855652 6.409565 4.448636 7.983058 7.207686 8.270795 0.000000 6.535955 8.002933 5.867813 8.765116 8.497056 9.470156 2.264753 0.000000 5.542763 7.470806 5.703698 7.886439 7.297272 8.732864 2.257656 2.264410 0.000000 4.700445 5.192666 3.246121 5.516709 5.968163 6.079356 4.299517 4.296787 4.880035 0.000000 4.698526 5.349251 3.087509 7.043065 6.821803 7.127146 2.772849 3.360561 4.306280 2.264637 0.000000 6.317967 7.099105 4.907505 7.662404 7.958780 8.294601 3.782512 2.798650 4.346180 2.265976 2.262056 0.000000 2.800318 3.681861 2.944562 2.771694 3.000690 3.702236 5.280506 6.024750 5.324149 3.102950 4.423112 5.091694 0.000000 3.173407 4.850951 3.144459 5.336024 4.870870 5.994769 2.742107 3.626291 2.829379 2.842152 2.951363 3.717292 2.635013 0.000000 8.147342 8.678533 7.822451 5.589801 7.399950 7.529427 8.908587 8.195692 8.061783 5.604504 7.785010 6.685440 5.356861 6.629344 0.000000 6.982377 7.718727 7.508566 3.806281 5.437855 6.060373 9.019479 8.945444 8.033340 6.482114 8.428803 8.033170 4.599511 6.372435 3.125890 0.000000 5.121554 5.180673 4.604013 2.897028 4.556484 4.253056 7.124471 7.270030 7.058305 3.493607 5.583117 5.533291 2.493608 4.622787 3.588158 3.735852 0.000000 5.564419 6.813399 5.608454 4.753954 5.581752 6.512303 5.800703 5.397657 4.767477 3.747464 5.423514 4.738876 3.148998 3.491423 3.431318 3.580006 3.308494 0.000000 2.474311 2.458720 2.446970 2.452694 2.487136 2.485194 5.980397 7.010455 6.431328 3.713399 4.806508 5.870999 1.441670 3.624518 6.248771 5.387316 2.856499 4.528091 0.000000 4.518754 5.957561 3.968294 6.301967 6.166679 7.090301 2.484181 2.465025 2.443167 2.439896 2.494994 2.497308 3.565368 1.423555 6.428516 6.799452 4.954622 3.442492 4.623980 0.000000 3.798613 3.011865 2.830353 3.088704 3.827932 2.881795 6.656540 7.440763 7.302400 3.484284 4.843724 5.731817 2.478097 4.505389 6.045172 5.808214 2.472797 5.033018 1.562343 5.156765 0.000000 5.604620 7.045360 5.222587 6.433873 6.699742 7.666012 3.835072 2.979641 2.894292 3.002108 3.829291 2.875898 3.972377 2.548730 5.340369 6.014641 4.791061 2.439146 5.269803 1.587463 5.727430 0.000000 1.392294 1.416623 1.410546 3.802463 2.889260 3.125596 5.281941 6.741741 6.155260 4.039220 4.334734 5.931918 2.432956 3.464804 7.643041 6.801981 4.308296 5.494233 1.565687 4.597078 2.543480 5.646749 0.000000 3.068459 2.898975 3.811737 1.411318 1.398019 1.416449 7.261006 8.353194 7.486366 5.207162 6.352258 7.364068 2.451175 4.811009 6.595916 5.045642 3.440500 5.206349 1.575441 5.932695 2.581914 6.410385 2.567279 0.000000 5.204608 6.836042 4.828174 7.642724 7.184390 8.296249 1.392180 1.417664 1.416534 3.806436 2.949729 3.110539 4.911968 2.351759 7.824517 8.125906 6.505900 4.724629 5.886871 1.562427 6.527185 2.565942 5.548692 7.153766 0.000000 4.905232 5.777197 3.593421 6.544368 6.631620 7.063233 3.061834 2.940364 3.814546 1.425864 1.397681 1.412824 3.874391 2.458778 6.540913 7.364500 4.777726 4.184223 4.611214 1.571801 4.678407 2.556419 4.565718 6.112633 2.567140 0.000000 5.017690 4.495778 4.150663 3.081046 4.588314 3.671790 7.393490 7.764616 7.719796 3.628413 5.511232 5.811509 2.904592 5.078368 4.756514 4.920526 1.366809 4.538565 2.594421 5.482485 1.522884 5.642059 3.915830 3.267151 6.993434 5.003940 0.000000 5.372953 6.944452 5.505609 5.577376 5.917038 7.112694 4.743545 4.292532 3.452529 3.763559 4.917552 4.282919 3.499915 2.780362 4.695423 4.759029 4.359295 1.361581 4.932142 2.577289 5.623782 1.515930 5.545738 5.757894 3.586642 3.716074 5.432343 0.000000 6.306808 5.448112 5.225392 4.106837 5.782272 4.461498 8.553700 8.787994 8.963972 4.530735 6.410990 6.550442 4.317801 6.384453 5.067780 5.666874 2.419254 5.632353 3.896894 6.641006 2.563053 6.726900 5.102994 4.402080 8.151077 5.951761 1.414633 6.612800 0.000000 5.497406 7.370862 6.128925 5.997679 5.971041 7.544968 4.932233 4.724884 3.219409 4.965156 5.770217 5.397035 4.139179 3.201767 5.677939 5.106115 5.397878 2.427677 5.539444 3.323068 6.512824 2.579258 5.996611 6.137305 3.878198 4.740131 6.471522 1.421816 7.734873 0.000000 6.432001 6.533479 5.907542 3.789127 5.693135 5.380150 8.036075 7.845102 7.736729 4.269861 6.499065 6.008322 3.709517 5.591855 2.409318 3.332326 1.364809 3.434275 4.209975 5.694084 3.742138 5.175837 5.668996 4.625201 7.244387 5.522488 2.368985 4.687668 2.780799 5.784016 0.000000 5.830920 7.081421 6.275669 4.285214 5.236846 6.315482 6.818459 6.608165 5.651236 4.899863 6.590938 6.089513 3.467556 4.348179 3.349341 2.436326 3.530255 1.370033 4.744260 4.608104 5.404639 3.708567 5.858916 4.999123 5.816925 5.437186 4.839544 2.347428 5.923635 2.756243 3.538935 0.000000 7.453005 6.794832 6.439581 4.824620 6.763031 5.599655 9.345618 9.275743 9.522837 5.164619 7.237865 6.955708 5.152297 7.141781 4.297963 5.425035 2.805377 5.716725 5.018942 7.223762 3.845643 7.012371 6.337285 5.428504 8.765780 6.574907 2.437417 6.844727 1.410958 8.024608 2.428941 5.942833 0.000000 5.805029 7.648848 6.785464 5.642678 5.667569 7.389697 6.155415 6.128806 4.489048 5.927107 6.929513 6.663265 4.422005 4.177991 5.633165 4.372966 5.555735 2.829321 5.746093 4.578757 6.829700 3.860325 6.367192 5.980132 5.214531 5.926634 6.705819 2.448973 7.964972 1.412035 5.858893 2.416518 8.197958 0.000000 7.512817 7.270049 6.735644 4.700471 6.733012 6.003864 9.110322 8.835193 8.961295 5.050306 7.277229 6.700076 4.911667 6.798894 2.896605 4.340060 2.424596 4.753300 5.152102 6.801859 4.313673 6.309193 6.582277 5.530299 8.352358 6.381316 2.794100 5.986235 2.436426 7.145245 1.413018 4.890133 1.411231 7.245502 0.000000 5.968479 7.506946 6.856291 4.776754 5.279267 6.771923 7.021783 6.971461 5.591139 5.907287 7.301115 6.971622 4.119190 4.683488 4.590042 2.973245 4.731668 2.452831 5.370972 5.124704 6.318501 4.316258 6.301823 5.409181 6.074179 6.233563 5.964464 2.802030 7.130779 2.434866 4.866903 1.412612 7.239518 1.411174 6.220486 0.000000 6.964768 7.480403 6.749255 4.360628 6.148783 6.309325 8.176806 7.759347 7.457472 4.881522 7.059175 6.289927 4.182540 5.724413 1.258105 2.417635 2.474867 2.750724 5.038863 5.739182 4.942018 4.862753 6.463062 5.342163 7.201906 5.897923 3.740050 4.103818 4.286439 5.071211 1.506889 2.584451 3.809295 4.991045 2.522183 3.903843 0.000000 6.454936 7.292675 6.745976 3.857456 5.388361 6.031838 7.982868 7.775177 7.023139 5.366988 7.335395 6.807550 3.871522 5.401977 2.428617 1.259585 3.016154 2.393091 4.864300 5.674238 5.232015 4.822178 6.233617 4.897345 7.029439 6.205323 4.340875 3.658962 5.190981 4.237735 2.634980 1.484730 4.991084 3.804201 3.848075 2.540318 1.551381 0.000000 3.887807 3.166810 2.296157 4.111120 4.594814 3.828257 6.015153 6.768193 6.903419 2.780432 3.927581 4.926829 2.807346 4.194730 6.390315 6.537328 3.003061 5.173274 2.156167 4.659979 1.106327 5.396289 2.601315 3.500043 5.961162 3.919037 2.133293 5.586666 2.979714 6.565625 4.201614 5.798893 4.219498 7.100364 4.720921 6.754168 5.380815 5.796239 0.000000 4.199826 2.800697 3.294772 3.375459 4.007478 2.463602 7.481597 8.410826 8.269764 4.475026 5.624197 6.679950 3.420363 5.452693 6.876945 6.495383 3.331246 6.089401 2.205119 6.172436 1.102564 6.817158 2.881387 2.744046 7.480193 5.634627 2.167815 6.699352 2.737202 7.532005 4.497749 6.359302 4.124918 7.773964 4.851201 7.219646 5.782514 6.070683 1.778900 0.000000 6.451375 8.008244 6.121588 7.477144 7.655257 8.729215 3.897863 2.530851 2.585588 3.921431 4.373184 3.183812 5.029884 3.305764 6.012517 6.793504 5.858759 3.251588 6.331384 2.210211 6.814515 1.102878 6.608371 7.454838 2.509472 3.201576 6.729568 2.167031 7.778494 2.821430 6.146112 4.426385 7.999956 4.178799 7.242652 4.849885 5.694304 5.618765 6.437642 7.899585 0.000000 6.106891 7.250815 5.404159 6.470287 7.054180 7.726792 4.550805 3.499463 3.916483 2.621068 3.889370 2.481820 4.144138 3.237624 4.712294 5.918601 4.387281 2.468187 5.358070 2.217066 5.519726 1.101237 5.903438 6.552544 3.355267 2.496319 5.218816 2.123700 6.139483 3.432780 4.594973 3.833138 6.288972 4.563068 5.578931 4.735096 4.365094 4.668667 5.146114 6.611980 1.776424 0.000000 3.876737 4.449132 3.724398 2.631836 3.631774 3.974428 5.969277 6.361633 5.851528 3.059052 4.846901 5.094202 1.099640 3.328598 4.328653 3.867920 1.467294 2.682212 2.015852 3.926168 2.446078 3.967384 3.330877 2.815336 5.411079 4.082189 2.245165 3.429210 3.605629 4.295049 2.614074 2.973520 4.235763 4.511748 3.854585 3.934619 3.145794 3.064517 2.881852 3.449595 5.055031 3.887923 0.000000 2.824214 4.299590 2.829931 4.338478 4.091350 5.098316 3.723142 4.497512 3.765569 2.601904 3.347912 4.056525 1.612330 1.027667 5.965404 5.567322 3.679782 3.041152 2.707816 2.086544 3.628749 2.841133 2.883330 3.882786 3.316473 2.765978 4.147527 2.738009 5.497223 3.322952 4.724975 3.770009 6.272683 4.052769 5.948433 4.253310 4.959362 4.644680 3.487830 4.603640 3.796937 3.305951 2.334024 0.000000 6.553897 5.330795 5.316570 4.669967 6.134875 4.498863 8.970956 9.352810 9.609953 5.058586 6.688518 7.057312 4.954955 6.960955 6.149337 6.668391 3.402398 6.608518 4.260260 7.262600 2.776511 7.525013 5.247158 4.742045 8.713749 6.441044 2.176030 7.506600 1.094040 8.612393 3.874331 6.930521 2.185838 8.878088 3.436531 8.093676 5.379430 6.239938 3.085173 2.554952 8.577078 6.957545 4.414389 6.107431 0.000000 5.709494 7.727084 6.367587 6.853327 6.551986 8.218371 4.400412 4.209964 2.415774 5.354166 5.739265 5.450280 4.805976 3.278199 6.684611 6.189798 6.297611 3.404542 6.146776 3.301515 7.169689 2.798487 6.355848 6.828414 3.389398 4.839339 7.280059 2.178219 8.565363 1.092941 6.760908 3.848458 8.927242 2.185323 8.105762 3.434021 6.111337 5.328458 7.109897 8.178530 2.715511 3.818049 5.119207 3.703686 9.390323 0.000000 8.439489 7.611863 7.322788 5.773219 7.727784 6.384520 10.289998 10.162535 10.531366 6.049086 8.058095 7.720138 6.223742 8.175203 4.994971 6.304183 3.899592 6.741254 6.006748 8.200131 4.735213 7.980677 7.268340 6.370794 9.725421 7.447588 3.433382 7.873995 2.177777 9.079267 3.427787 6.965220 1.094221 9.255508 2.179722 8.270544 4.697415 5.946374 5.048183 4.854327 8.937130 7.194734 5.325879 7.326570 2.525376 9.979968 0.000000 6.243916 8.210836 7.476242 6.305115 6.066134 7.977545 6.608305 6.705855 4.829925 6.892819 7.705748 7.554305 5.249435 4.868892 6.619325 5.093972 6.548894 3.923549 6.491018 5.356423 7.692057 4.753180 6.984611 6.589268 5.765393 6.791989 7.661677 3.444103 8.945982 2.178692 6.883493 3.420006 9.214461 1.094290 8.271559 2.181892 5.997586 4.712814 7.988481 8.587906 4.933564 5.545795 5.453525 4.841355 9.835124 2.524908 10.275112 0.000000 8.518235 8.353811 7.773706 5.575466 7.666896 7.007126 9.883306 9.410017 9.581865 5.857942 8.106170 7.286379 5.846597 7.611253 2.597611 4.533898 3.397618 5.203633 6.193407 7.503175 5.404076 6.823055 7.636509 6.515126 9.026636 7.121398 3.885813 6.472941 3.444903 7.621581 2.163875 5.270943 2.200694 7.672105 1.092960 6.591791 2.705616 4.128004 5.783404 5.935980 7.666863 6.030814 4.760587 6.803659 4.368289 8.604109 2.551901 8.690687 0.000000 6.509606 7.959754 7.579761 4.832012 5.390832 6.905175 8.012507 8.050046 6.586466 6.846669 8.289871 8.027976 4.771593 5.631346 4.940319 2.707611 5.233552 3.424947 5.869294 6.176593 6.841295 5.406983 6.865824 5.617278 7.119557 7.258621 6.442129 3.894248 7.549349 3.445994 5.288782 2.172465 7.607907 2.203371 6.575439 1.093830 4.285572 2.767450 7.409804 7.647972 5.934176 5.788836 4.560675 5.133127 8.506074 4.369217 8.605313 2.558801 6.887647 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H12F12N2O4</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="0.449232"
                                 y3="2.975853"
                                 z3="-1.796485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.947072"
                                 y3="4.311453"
                                 z3="-0.603191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.669009"
                                 y3="3.122494"
                                 z3="0.445993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.180492"
                                 y3="0.774313"
                                 z3="-1.452688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.972072"
                                 y3="2.165683"
                                 z3="-2.758584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.343285"
                                 y3="3.011087"
                                 z3="-1.163316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="4.674506"
                                 y3="1.270911"
                                 z3="-0.117919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="5.119573"
                                 y3="-0.665729"
                                 z3="0.968565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="4.565015"
                                 y3="-0.69265"
                                 z3="-1.226725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="1.073757"
                                 y3="0.317985"
                                 z3="2.029726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="2.905062"
                                 y3="1.649424"
                                 z3="1.983149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="3.050118"
                                 y3="-0.439438"
                                 z3="2.839017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.547801"
                                 y3="0.651315"
                                 z3="-0.594725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="2.08403"
                                 y3="0.524117"
                                 z3="-0.6188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.337189"
                                 y3="-4.056549"
                                 z3="1.230124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-3.111483"
                                 y3="-3.027739"
                                 z3="-1.618245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-2.148163"
                                 y3="-0.484859"
                                 z3="0.943466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="0.193566"
                                 y3="-2.402489"
                                 z3="-0.392622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.268248"
                                 y3="1.88315"
                                 z3="-0.389902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.766781"
                                 y3="-0.245031"
                                 z3="0.365462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.8397"
                                 y3="1.965767"
                                 z3="1.061832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.425718"
                                 y3="-1.795346"
                                 z3="0.380881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.268159"
                                 y3="3.068116"
                                 z3="-0.606813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.428696"
                                 y3="1.968726"
                                 z3="-1.4520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.275576"
                                 y3="-0.057145"
                                 z3="0.005723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.480936"
                                 y3="0.330305"
                                 z3="1.799979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.504169"
                                 y3="0.686129"
                                 z3="1.551917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.491153"
                                 y3="-2.189327"
                                 z3="-0.7458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.399079"
                                 y3="0.691697"
                                 z3="2.647495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.9217"
                                 y3="-2.31225"
                                 z3="-2.095274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.649133"
                                 y3="-1.672929"
                                 z3="1.390927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.706542"
                                 y3="-2.723754"
                                 z3="-1.374244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.898632"
                                 y3="-0.534446"
                                 z3="3.135163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="0.987244"
                                 y3="-2.656103"
                                 z3="-3.096473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.5145"
                                 y3="-1.737881"
                                 z3="2.506068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.361801"
                                 y3="-2.861963"
                                 z3="-2.737154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-2.292794"
                                 y3="-2.938576"
                                 z3="0.654805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-2.098569"
                                 y3="-2.884284"
                                 z3="-0.883413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.979742"
                                 y3="2.168062"
                                 z3="1.727795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.533952"
                                 y3="2.817175"
                                 z3="1.155459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.363946"
                                 y3="-2.372727"
                                 z3="0.328924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.929235"
                                 y3="-2.058114"
                                 z3="1.328077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.135104"
                                 y3="-0.098541"
                                 z3="-0.045181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.057887"
                                 y3="0.508143"
                                 z3="-0.565171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.68819"
                                 y3="1.641068"
                                 z3="3.107967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.967842"
                                 y3="-2.118606"
                                 z3="-2.345496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.583132"
                                 y3="-0.550028"
                                 z3="3.988707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.306095"
                                 y3="-2.748116"
                                 z3="-4.139229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.871761"
                                 y3="-2.71516"
                                 z3="2.84051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.136081"
                                 y3="-3.112466"
                                 z3="-3.468046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a44" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a46" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a47" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a48" order="S"/>
                           <bond atomRefs2="a35 a49" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                        </bondArray>
                        <formula concise="C20H12F12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">560.2058384</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H12F12N2O4/c21-17(22,23)15(37,18(24,25)26)7-9-3-1-5-11(33-9)13(35)14(36)12-6-2-4-10(34-12)8-16(38,19(27,28)29)20(30,31)32/h1-6,37-38H,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,30,35,36,21,22,27,28,31,32,37,38,19,20,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,17,18,15,16,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,33.2,34.2,35.1,36.1/rA:50FFFFFFFFFFFFOOO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s13;s14;s19;s20;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s17s21;s18s22;s27;s28;s17;s18;s29;s30;s31s33;s32s34;s15s31;s16s32s37;s21;s21;s22;s22;s13;s14;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1222543 0.0904772 0.0756026</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= 31878 NPrTT= 169324 LenC2= 25650 LenP2D= 76751.</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= 404 RedAO= T EigKep= 8.41D-04 NBF= 404</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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= 388 389 389 390 390 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">-2374.62677825586</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2374.81575979828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188981542421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.12787988386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312120085586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2370.40441776299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.723462120870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2374.75754376082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.353125997824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.30695311672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.549409355901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.33621412570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029261008978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34019903562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003984909921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34086932125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000670285628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34094794794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078626696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34095464676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006698823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34102346927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068822502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34103097443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007505160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34102530411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005670317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34103268553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007381415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34103296504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34103297691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34103297747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34103297769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2375.34103297773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-2375.34103298</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.365254499107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.576840277751e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.944472899009e+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=      513802 IEndB=      513802 NGot=   939524096 MDV=   939190555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939190555 LenY=   939026898</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= 939523188 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= 3.73D-14 1.00D-09 XBig12= 4.90D+02 1.13D+01.</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= 3.73D-14 1.00D-09 XBig12= 2.19D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 3.73D-14 1.00D-09 XBig12= 8.14D-01 5.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 3.73D-14 1.00D-09 XBig12= 9.89D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">146 vectors produced by pass 4 Test12= 3.73D-14 1.00D-09 XBig12= 3.99D-07 2.92D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 3.73D-14 1.00D-09 XBig12= 4.51D-11 4.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.73D-14 1.00D-09 XBig12= 1.17D-14 7.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 777 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 246.25 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">264.604 12.989 234.050 -32.964 13.072 240.104</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">492.902 30.566 447.185 -51.034 12.488 460.888</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">PT18357S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-24T02:02:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="143">-24.32973 -24.32969 -24.32906 -24.32892 -24.32819 -24.32759 -24.32695 -24.32524 -24.32459 -24.32094 -24.32091 -24.31899 -18.80420 -18.80254 -18.80030 -18.78248 -14.07619 -14.04119 -10.18023 -10.17915 -10.17247 -10.17072 -10.05745 -10.04430 -10.03450 -10.02642 -10.01598 -10.00631 -9.98600 -9.98063 -9.97888 -9.97355 -9.96984 -9.96933 -9.95703 -9.95359 -9.95159 -9.94468 -1.22122 -1.21571 -1.21433 -1.20807 -1.14289 -1.14041 -1.13898 -1.13705 -1.13670 -1.13421 -1.13118 -1.12912 -1.00727 -0.98798 -0.98548 -0.96959 -0.93581 -0.91067 -0.79853 -0.79047 -0.77891 -0.76815 -0.76594 -0.74885 -0.69782 -0.68092 -0.67218 -0.67058 -0.66609 -0.64159 -0.62067 -0.60688 -0.60481 -0.59385 -0.58063 -0.56559 -0.55779 -0.55214 -0.54844 -0.54754 -0.54534 -0.53892 -0.53543 -0.53257 -0.52722 -0.52152 -0.51391 -0.50883 -0.49982 -0.49528 -0.48470 -0.47972 -0.46421 -0.45975 -0.45588 -0.45070 -0.44081 -0.43050 -0.42450 -0.42115 -0.41883 -0.41530 -0.41470 -0.41205 -0.41102 -0.40973 -0.40938 -0.40578 -0.40455 -0.40349 -0.40056 -0.39536 -0.39295 -0.39036 -0.38841 -0.38667 -0.38515 -0.38275 -0.38038 -0.37876 -0.37696 -0.37487 -0.37349 -0.37267 -0.36917 -0.36683 -0.36568 -0.36429 -0.36314 -0.36064 -0.35849 -0.35681 -0.35392 -0.35152 -0.31955 -0.30875 -0.29606 -0.29143 -0.28241 -0.27903 -0.27381 -0.27006 -0.25785 -0.25287 -0.22401</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="261">-0.14823 -0.13931 -0.11422 -0.09463 -0.06873 -0.04758 -0.03661 -0.02516 -0.00863 0.00623 0.01541 0.01884 0.02011 0.02257 0.02772 0.02888 0.03396 0.03935 0.04102 0.05633 0.06003 0.07000 0.07923 0.08673 0.08900 0.09441 0.10099 0.11131 0.11425 0.11712 0.11839 0.12239 0.12786 0.12972 0.13172 0.13745 0.15007 0.15463 0.16234 0.16369 0.16950 0.17076 0.17627 0.18384 0.18622 0.18769 0.19855 0.20169 0.21027 0.21476 0.21791 0.22350 0.23117 0.23325 0.24167 0.24517 0.24676 0.25090 0.25482 0.26429 0.26458 0.27392 0.27576 0.28427 0.28637 0.29084 0.29677 0.30207 0.30731 0.30890 0.31133 0.31504 0.31874 0.32770 0.32922 0.33350 0.33739 0.34286 0.34523 0.34897 0.35115 0.35241 0.35878 0.36305 0.36683 0.37162 0.37629 0.37998 0.39733 0.40177 0.40465 0.40731 0.40980 0.42401 0.43382 0.43602 0.43822 0.44711 0.45752 0.46477 0.46863 0.47209 0.47820 0.49565 0.50719 0.51185 0.52145 0.53334 0.53756 0.53922 0.55388 0.55946 0.56709 0.57222 0.57584 0.59210 0.59865 0.62825 0.63533 0.64325 0.65258 0.66979 0.68055 0.68487 0.70392 0.70950 0.71702 0.72727 0.73701 0.74137 0.74996 0.75605 0.76464 0.76918 0.77748 0.77872 0.78676 0.79811 0.80885 0.81323 0.82385 0.83010 0.83651 0.84367 0.84580 0.85216 0.85626 0.86925 0.87340 0.88030 0.88865 0.90024 0.90178 0.91156 0.91817 0.92861 0.92943 0.93625 0.94142 0.94964 0.95853 0.96783 0.97454 0.98179 0.98429 1.00052 1.00495 1.00928 1.01627 1.02152 1.02890 1.03391 1.04187 1.04990 1.05444 1.06899 1.07869 1.08604 1.09093 1.09302 1.10587 1.11941 1.12304 1.12469 1.15195 1.15596 1.16484 1.17102 1.17651 1.18309 1.19036 1.20696 1.21653 1.21964 1.23098 1.25715 1.28636 1.29546 1.33104 1.33467 1.37428 1.39026 1.41917 1.43826 1.46115 1.49082 1.51855 1.66658 1.68194 1.74279 1.79644 1.82998 1.84819 1.86287 1.89740 1.92825 1.94067 1.95483 1.97754 2.14110 2.16479 2.18064 2.18599 22.21911 22.22613 22.29810 22.35193 22.36978 22.37134 22.43781 22.45817 22.47992 22.49594 22.51139 22.54094 22.55818 22.58060 22.60121 22.62577 22.63257 22.65688 22.69835 22.71957 31.50936 31.54106 41.49772 41.50994 41.54829 41.59309 52.88929 52.89963 52.91412 52.91999 52.94985 52.95498 52.95684 52.96749 53.01537 53.02626 53.04488 53.04851</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 F F F F F F 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 H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.116599 -0.150833 -0.143025 -0.144845 -0.125516 -0.153368 -0.117156 -0.155309 -0.159622 -0.174805 -0.124920 -0.144056 -0.539309 -0.438829 -0.154190 -0.153234 -0.304856 -0.042481 0.072692 0.092503 -0.627801 -0.652651 0.357086 0.387363 0.368895 0.351938 0.405403 0.142951 -0.305875 -0.263847 0.132385 0.120953 -0.162712 -0.166571 -0.290948 -0.285678 0.029325 0.000610 0.298647 0.285597 0.277213 0.282024 0.466266 0.422059 0.255809 0.269793 0.260109 0.252276 0.287068 0.280069</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">F F F F F F F F F 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.116599 -0.150833 -0.143025 -0.144845 -0.125516 -0.153368 -0.117156 -0.155309 -0.159622 -0.174805 -0.124920 -0.144056 -0.073043 -0.016770 -0.154190 -0.153234 -0.304856 -0.042481 0.072692 0.092503 -0.043557 -0.093413 0.357086 0.387363 0.368895 0.351938 0.405403 0.142951 -0.050066 0.005947 0.132385 0.120953 0.097397 0.085706 -0.003879 -0.005608 0.029325 0.000610</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">-1.57082530e+00 -5.88972428e-01 1.28266405e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.64603767e+02 1.29885601e+01 2.34049677e+02 -3.29639299e+01 1.30723697e+01 2.40103679e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.0481 -0.0004 -0.0001 0.0010 2.2396 7.0948 15.3389 20.9399 26.0137</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">15.2486 20.9049 25.9727 35.2299 42.8726 46.6686 46.9858 51.5759 56.3738 65.1957 72.5893 79.1449 82.9807 105.5353 121.7795 143.9672 147.9309 153.2287 156.4976 175.3885 187.7952 193.7242 200.2024 231.3897 236.1217 243.8876 250.7758 258.7393 266.3203 275.3663 278.2778 286.3233 295.2710 299.5368 302.6967 315.9388 325.3585 330.9137 351.3199 390.4483 405.5413 415.1548 424.5040 432.8318 442.6883 458.9501 460.9220 461.1469 467.2366 473.7510 488.6720 489.9915 496.2856 523.8616 548.4547 559.4273 586.6762 593.0586 607.2357 614.9265 635.1974 642.9078 656.5713 682.4221 692.1431 694.7610 720.5725 740.7547 750.4345 771.1149 795.0068 799.7797 823.1167 838.1330 852.4181 864.5063 888.2955 930.5723 930.9567 943.2320 947.1086 947.8945 966.6312 979.2465 986.2121 990.9519 998.1606 1011.0463 1012.3151 1022.8417 1037.1386 1041.5055 1051.5176 1055.9424 1059.0797 1068.2379 1077.7317 1078.9291 1089.8553 1097.1923 1111.0164 1134.3830 1152.3796 1165.7818 1172.0631 1177.1860 1179.0350 1181.8199 1220.4794 1230.4350 1244.9663 1263.2698 1292.3256 1303.1531 1329.1305 1334.7913 1352.4129 1359.3235 1395.4662 1399.8695 1407.4390 1440.5792 1450.4273 1453.4313 1468.4509 1524.4044 1561.4839 1569.9831 1579.5311 1583.4607 1594.5612 1600.2636 2014.5132 2898.6399 3013.4738 3041.3399 3085.0241 3107.3685 3154.2440 3154.9314 3170.6079 3172.4922 3185.5697 3185.7206</array>
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                        z3="-2.128121"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.917514"
                        y3="1.633969"
                        z3="2.433835"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.771565"
                        y3="2.91097"
                        z3="-0.401715"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.249845"
                        y3="0.457234"
                        z3="4.089112"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-1.854089"
                        y3="2.93224"
                        z3="-2.562097"/>
                  <atom elementType="C"
                        id="a35"
                        x3="1.413822"
                        y3="1.543585"
                        z3="3.753732"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.894264"
                        y3="3.483989"
                        z3="-1.687042"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.091145"
                        y3="2.828641"
                        z3="2.033103"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.224825"
                        y3="3.385728"
                        z3="0.591379"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.453477"
                        y3="-2.266372"
                        z3="0.966304"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.190826"
                        y3="-1.905169"
                        z3="0.841258"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.293557"
                        y3="0.231944"
                        z3="-0.507891"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.103613"
                        y3="0.118958"
                        z3="0.806244"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.71702"
                        y3="0.394726"
                        z3="0.140919"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.713347"
                        y3="-0.748397"
                        z3="-1.306488"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.206713"
                        y3="-1.358414"
                        z3="3.336972"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.364074"
                        y3="1.369296"
                        z3="-2.791855"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.665957"
                        y3="0.369663"
                        z3="5.097329"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.986959"
                        y3="3.337379"
                        z3="-3.569906"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.147734"
                        y3="2.323181"
                        z3="4.472055"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.248683"
                        y3="4.320405"
                        z3="-1.970056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a44" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">560.2058384</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H12F12N2O4/c21-17(22,23)15(37,18(24,25)26)7-9-3-1-5-11(33-9)13(35)14(36)12-6-2-4-10(34-12)8-16(38,19(27,28)29)20(30,31)32/h1-6,37-38H,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,29,30,35,36,21,22,27,28,31,32,37,38,19,20,23,24,25,26,1,2,3,4,5,6,7,8,9,10,11,12,17,18,15,16,13,14/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,33.2,34.2,35.1,36.1/rA:50FFFFFFFFFFFFOOO1O1N2N2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s13;s14;s19;s20;s1s2s3s19;s4s5s6s19;s7s8s9s20;s10s11s12s20;s17s21;s18s22;s27;s28;s17;s18;s29;s30;s31s33;s32s34;s15s31;s16s32s37;s21;s21;s22;s22;s13;s14;s29;s30;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
