<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.9425"
                        y3="-2.7390"
                        z3="0.1718"/>
                  <atom elementType="F"
                        id="a2"
                        x3="6.3443"
                        y3="-2.9501"
                        z3="0.5160"/>
                  <atom elementType="F"
                        id="a3"
                        x3="4.5159"
                        y3="-3.5501"
                        z3="1.5163"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.6939"
                        y3="-3.7674"
                        z3="-0.6401"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.5784"
                        y3="-1.7123"
                        z3="-0.9188"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.4909"
                        y3="1.4253"
                        z3="-0.1507"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.8415"
                        y3="-0.5684"
                        z3="0.2567"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.8401"
                        y3="1.3145"
                        z3="-0.3081"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.3898"
                        y3="0.4363"
                        z3="-0.7171"/>
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                        id="a10"
                        x3="1.1607"
                        y3="0.2387"
                        z3="-0.2563"/>
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                        id="a11"
                        x3="0.1934"
                        y3="-0.7130"
                        z3="-0.5038"/>
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                        id="a12"
                        x3="2.5906"
                        y3="0.0069"
                        z3="-0.1153"/>
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                        x3="0.4566"
                        y3="-2.1502"
                        z3="-0.7272"/>
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                        x3="-1.0165"
                        y3="0.0088"
                        z3="-0.5269"/>
                  <atom elementType="C"
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                        x3="3.0516"
                        y3="-1.3180"
                        z3="0.0522"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.4354"
                        y3="-0.2378"
                        z3="0.4483"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.7796"
                        y3="0.0780"
                        z3="-0.8879"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.4254"
                        y3="-1.5577"
                        z3="0.1959"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3420"
                        y3="-0.4991"
                        z3="-0.7425"/>
                  <atom elementType="C"
                        id="a20"
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                        y3="1.0601"
                        z3="-0.1468"/>
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                        id="a21"
                        x3="0.9922"
                        y3="2.7236"
                        z3="-0.0378"/>
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                        x3="-6.9842"
                        y3="-1.7227"
                        z3="-0.6328"/>
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                        y3="-0.8365"
                        z3="1.5427"/>
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                        y3="-0.5001"
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                        z3="-0.0121"/>
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                        x3="4.9862"
                        y3="-2.9319"
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                        x3="1.2352"
                        y3="3.4650"
                        z3="-1.1860"/>
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                        id="a28"
                        x3="1.2373"
                        y3="3.2554"
                        z3="1.2209"/>
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                        x3="-8.4475"
                        y3="-2.0368"
                        z3="-0.8943"/>
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                        x3="-7.3533"
                        y3="0.3490"
                        z3="2.4831"/>
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                        id="a31"
                        x3="1.7330"
                        y3="4.7632"
                        z3="-1.0734"/>
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                        x3="1.7350"
                        y3="4.5536"
                        z3="1.3335"/>
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                        x3="1.9829"
                        y3="5.3074"
                        z3="0.1862"/>
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                        x3="0.6077"
                        y3="-2.3368"
                        z3="-1.7957"/>
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                        x3="-0.3779"
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                        z3="-0.3919"/>
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                        z3="-1.5838"/>
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                        id="a39"
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                        z3="-1.3738"/>
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                        x3="3.2672"
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                        z3="-0.3167"/>
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                        x3="-3.1690"
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                        z3="-0.5567"/>
                  <atom elementType="H"
                        id="a42"
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                        z3="-1.6255"/>
                  <atom elementType="H"
                        id="a43"
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                        z3="-0.2405"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.5649"
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                        z3="1.4086"/>
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                        id="a45"
                        x3="-7.0857"
                        y3="-1.7362"
                        z3="2.0246"/>
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                        x3="6.4030"
                        y3="-0.6659"
                        z3="0.2625"/>
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                        x3="5.5914"
                        y3="1.6254"
                        z3="-0.0486"/>
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                        x3="1.0453"
                        y3="3.0523"
                        z3="-2.1735"/>
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                        id="a49"
                        x3="1.0478"
                        y3="2.6780"
                        z3="2.1220"/>
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                        id="a50"
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                        z3="-0.0383"/>
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                        id="a51"
                        x3="-9.0134"
                        y3="-1.1397"
                        z3="-1.1682"/>
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                        id="a52"
                        x3="-8.5285"
                        y3="-2.7406"
                        z3="-1.7306"/>
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                        id="a53"
                        x3="-6.3493"
                        y3="0.4327"
                        z3="2.9105"/>
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                        id="a54"
                        x3="-7.6136"
                        y3="1.2924"
                        z3="1.9906"/>
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                        id="a55"
                        x3="-8.0396"
                        y3="0.2246"
                        z3="3.3285"/>
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                        id="a56"
                        x3="1.9265"
                        y3="5.3500"
                        z3="-1.9666"/>
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                        id="a57"
                        x3="1.9298"
                        y3="4.9775"
                        z3="2.3142"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.3707"
                        y3="6.3181"
                        z3="0.2739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 25 F 3 N 4 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.3432095999996</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/C24H25F3N4OS/c1-3-30(4-2)14-13-28-23(32)20-18-15-33-22-17(11-8-12-19(22)24(25,26)27)21(18)31(29-20)16-9-6-5-7-10-16/h5-12,28H,3-4,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,23,33,31,32,25,27,28,20,24,17,16,13,21,12,11,18,14,10,15,19,26,2,3,4,9,8,7,6,5,1/E:(1,2)(3,4)(6,7)(9,10)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,32.1/rA:58SFFFO1NNN2NC3C3C3CC3C3CCC3C3C3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s10;s10;s1s11;s8s11;s1s12;s7;s9s16;s15;s5s9s14;s12;s6;s7;s7;s18;s20s24;s2s3s4s18;s21;s21;s22;s23;s27;s28;s31s32;s13;s13;s16;s16;s17;s17;s20;s9;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/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-29103.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=000050302.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000050302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 20 20 21 21 22 22 22 23 23 23 24 24 25 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">13 15 26 26 26 19 8 10 21 16 22 23 14 17 19 41 11 12 13 14 15 20 34 35 19 18 17 36 37 38 39 24 26 25 40 27 28 29 42 43 30 44 45 25 46 47 31 48 32 49 50 51 52 53 54 55 33 56 33 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8338 1.8066 1.3635 1.3635 1.3625 1.2485 1.3448 1.3667 1.3963 1.4571 1.4642 1.4644 1.3356 1.4454 1.4048 1.0161 1.3794 1.4554 1.4781 1.409 1.4128 1.4017 1.0951 1.0928 1.4358 1.4019 1.5216 1.0983 1.0955 1.0917 1.0958 1.3949 1.4976 1.3953 1.0759 1.3882 1.3882 1.5193 1.0926 1.0972 1.5192 1.0948 1.0973 1.3923 1.0865 1.0864 1.3949 1.087 1.3949 1.0869 1.0943 1.0955 1.096 1.0944 1.0956 1.096 1.3947 1.0861 1.395 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">13 8 8 10 16 16 22 6 17 17 19 6 6 11 10 10 13 10 10 15 1 1 1 11 11 34 8 8 11 1 1 12 7 7 7 17 17 36 9 9 9 16 16 38 15 15 24 5 5 9 12 12 25 6 6 27 7 7 7 29 29 42 7 7 7 30 30 44 18 18 25 20 20 24 2 2 2 3 3 4 21 21 31 21 21 32 22 22 22 50 50 51 23 23 23 53 53 54 27 27 33 28 28 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">15 10 21 21 22 23 23 14 19 41 41 11 12 12 13 14 14 15 20 20 11 34 35 34 35 35 11 19 19 12 18 18 17 36 37 36 37 37 16 38 39 38 39 39 24 26 26 9 14 14 25 40 40 27 28 28 29 42 43 42 43 43 30 44 45 44 45 45 25 46 46 24 47 47 3 4 18 4 18 18 31 48 48 32 49 49 50 51 52 51 52 52 53 54 55 54 55 55 33 56 56 33 57 57 32 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">102.2658 113.858 116.193 129.6129 110.6581 110.6431 110.2474 103.3225 123.3663 117.7996 118.8273 105.618 127.756 126.6172 124.9678 104.5756 130.4302 118.7792 121.7411 119.4793 112.4821 108.1682 106.6153 109.7373 111.7166 107.9344 112.6251 119.496 127.8778 123.0364 117.4087 119.4888 110.3363 111.4766 111.5999 110.1554 106.0996 106.9889 111.2294 105.6345 106.9615 113.4794 110.9123 108.2779 120.4025 122.5143 117.0832 120.5534 122.6665 116.7646 120.378 124.9697 114.5908 119.509 119.5307 120.9601 111.1864 111.5055 112.0965 103.9695 109.9711 107.7586 111.1818 110.6025 111.9286 105.6637 109.5863 107.6293 120.0994 121.5091 118.3914 120.1484 119.9477 119.9021 105.3662 105.8169 113.39 105.8294 113.3607 112.3909 119.5212 121.2022 119.2766 119.5187 121.1596 119.3216 112.4907 111.7941 109.5885 108.9939 106.4327 107.2714 112.5309 111.8697 109.4563 109.1272 106.3742 107.2002 119.9987 120.0014 120.0 119.9952 120.0113 119.9935 120.0061 120.0006 119.9933</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="148">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="148">15 15 15 13 13 10 21 8 8 21 21 8 8 10 10 22 22 22 23 23 23 16 16 16 23 23 23 16 16 16 22 22 22 6 6 19 19 19 41 41 41 17 17 41 41 6 6 12 12 6 6 11 11 10 10 10 14 14 14 10 10 13 13 10 10 20 20 10 10 15 15 8 8 11 11 1 1 12 12 7 7 7 36 36 36 37 37 37 15 15 26 26 15 15 15 24 24 24 12 12 40 40 6 6 28 28 6 6 27 27 7 7 7 42 42 42 43 43 43 7 7 7 44 44 44 45 45 45 18 18 46 46 21 21 48 48 21 21 49 49 27 27 56 56 28 28 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="148">1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="148">13 13 13 15 15 8 8 10 10 10 10 21 21 21 21 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 14 14 17 17 17 17 17 17 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 17 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 25 25 25 25 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="148">11 34 35 12 18 14 14 11 12 11 12 27 28 27 28 17 36 37 17 36 37 29 42 43 29 42 43 30 44 45 30 44 45 11 19 16 38 39 16 38 39 5 14 5 14 13 14 13 14 15 20 15 20 1 34 35 1 34 35 8 19 8 19 1 18 1 18 25 40 25 40 5 9 5 9 24 26 24 26 9 38 39 9 38 39 9 38 39 25 46 25 46 2 3 4 2 3 4 24 47 24 47 31 48 31 48 32 49 32 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 20 47 20 47 33 56 33 56 33 57 33 57 32 58 32 58 31 58 31 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="148">-36.401 84.963 -159.1796 25.4881 -157.4878 -0.2556 173.7365 0.1492 -178.8198 -172.8483 8.1827 -82.8666 96.9784 89.9956 -90.1593 59.1087 -63.6235 176.8073 -178.3932 58.8747 -60.6946 -177.2738 -61.7427 59.1735 59.9975 175.5285 -63.5552 57.2662 174.3319 -65.66 -179.9963 -62.9306 57.0776 0.2655 179.9052 89.9996 -33.5433 -148.7473 -89.0324 147.4247 32.2207 -0.0057 -178.6111 179.0168 0.4115 178.3163 0.0206 -2.6992 179.0051 165.2753 -14.9732 -13.4876 166.264 30.2916 -90.1725 150.1551 -151.8755 87.6603 -32.0121 -0.1852 -179.7879 -178.3504 2.0469 -2.729 -179.6939 177.5137 0.5488 -179.8412 -2.8515 -0.0913 176.8984 -178.1491 0.4242 1.4296 -179.9971 -177.8704 2.02 -0.7364 179.1539 178.7933 -62.2621 59.8808 -57.7045 61.2401 -176.617 57.7561 176.7007 -61.1564 0.462 -179.6416 -179.4342 0.4622 -179.8897 -59.8028 60.1513 0.0041 120.091 -119.9549 -0.1871 179.3206 -177.4745 2.0332 179.848 -0.1959 0.0052 179.9613 -179.8435 0.1293 -0.0008 179.972 -74.8606 48.1589 166.9546 165.0356 -71.9449 46.8508 49.8968 172.9163 -68.288 -75.5478 47.7345 166.4024 164.4129 -72.3048 46.3632 48.715 171.9972 -69.3348 0.0036 -179.5044 -179.896 0.5961 -0.0029 179.9635 -179.9598 0.0066 -0.0059 -179.9887 -179.9793 0.038 -0.0038 179.9862 -179.9702 0.0199 0.0083 -179.9818 179.991 0.0009</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="148">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">326</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 162363 LenC2= 23173 LenP2D= 68237.</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= 388 RedAO= T EigKep= 4.65D-04 NBF= 388</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 326</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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="316">3.60040 3.47405 2.67887 2.68389 2.68240 2.41298 2.63316 2.65311 2.72178 2.79918 2.81683 2.80911 2.59229 2.77718 2.60337 1.93492 2.65938 2.77468 2.82334 2.69190 2.71625 2.68418 2.08459 2.07859 2.81815 2.69234 2.93293 2.10824 2.08916 2.08555 2.08580 2.67329 2.85045 2.65771 2.06601 2.67186 2.67373 2.91102 2.08948 2.11485 2.91138 2.08874 2.11616 2.66077 2.06536 2.06695 2.66723 2.06668 2.66698 2.06775 2.08886 2.08607 2.09024 2.08924 2.08613 2.09041 2.67345 2.06956 2.67336 2.06941 2.06947 1.72133 1.94696 2.05310 2.27707 1.96090 1.98688 1.97632 1.83125 2.12619 2.10828 2.04703 1.85292 2.24728 2.18181 2.14901 1.85122 2.28293 2.07290 2.13085 2.07877 1.90500 1.87920 1.85391 1.97177 1.94708 1.90196 1.94214 2.11273 2.22819 2.11156 2.09717 2.07418 1.93013 1.96022 1.90775 1.89403 1.90329 1.86667 1.96698 1.87756 1.91348 1.90623 1.91056 1.88719 2.10780 2.11900 2.05607 2.15885 2.12135 2.00298 2.11572 2.08315 2.08432 2.07521 2.09823 2.10875 1.97105 1.88225 1.93755 1.89997 1.91721 1.85119 1.97052 1.87739 1.94641 1.89276 1.91621 1.85575 2.09655 2.08214 2.10433 2.09082 2.09627 2.09609 1.84433 1.84254 1.95982 1.85223 1.97592 1.97773 2.08317 2.08263 2.11737 2.08223 2.09656 2.10431 1.95413 1.92200 1.92698 1.88267 1.87839 1.89798 1.95306 1.92066 1.92881 1.88432 1.87654 1.89881 2.10052 2.08653 2.09613 2.10114 2.08467 2.09726 2.09029 2.09662 2.09624 -0.87189 1.27440 -2.97338 0.58911 -2.57799 0.01386 -3.02207 -0.02262 3.06851 2.99584 -0.19621 -0.82911 2.26489 2.44178 -0.74740 1.46762 -0.65112 -2.71997 -2.53978 1.62467 -0.44418 -2.65320 -0.55308 1.46787 1.34882 -2.83424 -0.81329 1.29695 -2.89869 -0.87029 -2.71812 -0.63057 1.39783 0.00042 3.12621 1.54480 -0.55745 -2.60571 -1.53268 2.64826 0.60000 0.02918 -3.11441 3.10880 -0.03479 -3.12722 0.02148 0.06241 -3.07207 2.73307 -0.44810 -0.46770 2.63431 0.66619 -1.42384 2.70951 -2.48443 1.70874 -0.44110 -0.01405 -3.13855 3.13540 0.01091 0.01063 -3.10578 -3.09258 0.07420 3.11461 -0.02657 -0.06670 3.07531 3.13261 -0.00704 -0.02758 3.11596 3.13573 0.02205 -0.03083 3.13867 -3.00883 -0.92311 1.14004 -0.85142 1.23430 -2.98574 1.17609 -3.02138 -0.95823 -0.02231 3.13886 3.09235 -0.02967 -3.00052 -0.91366 1.19685 0.16819 2.25504 -1.91763 0.01367 -3.13211 -3.12834 0.00907 3.11088 -0.02467 0.01717 -3.11837 -3.11875 0.00898 -0.02567 3.10205 -1.06750 1.02703 3.12318 3.12573 -1.06292 1.03322 1.10576 -3.08289 -0.98674 -1.07720 1.01781 3.11528 3.12733 -1.06085 1.03662 1.10652 -3.08166 -0.98419 0.03134 -3.10607 -3.13008 0.01570 0.00143 3.14049 3.13685 -0.00728 0.01566 3.14079 -3.11200 0.01313 -0.01122 3.13880 3.13292 -0.00024 0.00258 3.13574 -3.12244 0.01072</array>
                     </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">0.000019 0.000004 0.004867 0.001130</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.514827e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 20 20 21 21 22 22 22 23 23 23 24 24 25 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">13 15 26 26 26 19 8 10 21 16 22 23 14 17 19 41 11 12 13 14 15 20 34 35 19 18 17 36 37 38 39 24 26 25 40 27 28 29 42 43 30 44 45 25 46 47 31 48 32 49 50 51 52 53 54 55 33 56 33 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.9053 1.8384 1.4176 1.4203 1.4195 1.2769 1.3934 1.404 1.4403 1.4813 1.4906 1.4865 1.3718 1.4696 1.3776 1.0239 1.4073 1.4683 1.494 1.4245 1.4374 1.4204 1.1031 1.0999 1.4913 1.4247 1.552 1.1156 1.1055 1.1036 1.1038 1.4146 1.5084 1.4064 1.0933 1.4139 1.4149 1.5404 1.1057 1.1191 1.5406 1.1053 1.1198 1.408 1.0929 1.0938 1.4114 1.0936 1.4113 1.0942 1.1054 1.1039 1.1061 1.1056 1.1039 1.1062 1.4147 1.0952 1.4147 1.0951 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">13 8 8 10 16 16 22 6 17 17 19 6 6 11 10 10 13 10 10 15 1 1 1 11 11 34 8 8 11 1 1 12 7 7 7 17 17 36 9 9 9 16 16 38 15 15 24 5 5 9 12 12 25 6 6 27 7 7 7 29 29 42 7 7 7 30 30 44 18 18 25 20 20 24 2 2 2 3 3 4 21 21 31 21 21 32 22 22 22 50 50 51 23 23 23 53 53 54 27 27 33 28 28 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">15 10 21 21 22 23 23 14 19 41 41 11 12 12 13 14 14 15 20 20 11 34 35 34 35 35 11 19 19 12 18 18 17 36 37 36 37 37 16 38 39 38 39 39 24 26 26 9 14 14 25 40 40 27 28 28 29 42 43 42 43 43 30 44 45 44 45 45 25 46 46 24 47 47 3 4 18 4 18 18 31 48 48 32 49 49 50 51 52 51 52 52 53 54 55 54 55 55 33 56 56 33 57 57 32 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="107">98.6244 111.5528 117.6339 130.4658 112.3548 113.836 113.2345 104.9228 121.828 120.7925 117.2839 106.1644 128.7589 125.0104 123.128 106.067 130.8034 118.7682 122.0885 119.1052 109.1476 107.6689 106.2195 112.9748 111.5606 108.9758 111.2762 121.0492 127.6673 120.983 120.1599 118.8412 110.5909 112.3148 109.3023 108.5229 109.0468 106.9522 112.697 107.5749 109.6364 109.2234 109.4637 108.1282 120.7682 121.4091 117.8042 123.6951 121.5448 114.76 121.2217 119.355 119.4233 118.9018 120.2179 120.8231 112.9343 107.8451 111.0134 108.8588 109.8483 106.0653 112.902 107.5683 111.52 108.4485 109.7896 106.3268 120.1233 119.298 120.5691 119.795 120.1077 120.0968 105.672 105.5699 112.2899 106.1251 113.212 113.3152 119.3565 119.3263 121.3163 119.3027 120.1231 120.5694 111.961 110.124 110.409 107.8684 107.6239 108.7466 111.9015 110.0449 110.5123 107.9638 107.5185 108.7943 120.3509 119.5491 120.0999 120.3864 119.4432 120.1636 119.7652 120.1278 120.1052</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="147">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="147">15 15 15 13 13 10 21 8 8 21 21 8 8 10 10 22 22 22 23 23 23 16 16 16 23 23 23 16 16 16 22 22 22 6 6 19 19 19 41 41 41 17 17 41 41 6 6 12 12 6 6 11 11 10 10 10 14 14 14 10 10 13 13 10 10 20 20 10 10 15 15 8 8 11 11 1 1 12 12 7 7 7 36 36 36 37 37 37 15 15 26 26 15 15 15 24 24 24 12 12 40 40 6 6 28 28 6 6 27 27 7 7 7 42 42 42 43 43 43 7 7 7 44 44 44 45 45 45 18 18 46 46 21 21 48 48 21 21 49 49 27 27 56 56 28 28 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="147">13 13 13 15 15 8 8 10 10 10 10 21 21 21 21 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 23 23 23 14 14 17 17 17 17 17 17 19 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 19 19 19 19 18 18 18 18 17 17 17 17 17 17 17 17 17 24 24 24 24 26 26 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 25 25 25 25 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="147">11 34 35 12 18 14 14 11 12 11 12 27 28 27 28 17 36 37 17 36 37 29 42 43 29 42 43 30 44 45 30 44 45 11 19 16 38 39 16 38 39 5 14 5 14 13 14 13 14 15 20 15 20 1 34 35 1 34 35 8 19 8 19 1 18 1 18 25 40 25 40 5 9 5 9 24 26 24 26 9 38 39 9 38 39 9 38 39 25 46 25 46 2 3 4 2 3 4 24 47 24 47 31 48 31 48 32 49 32 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 20 47 20 47 33 56 33 56 33 57 33 57 32 58 32 58 31 58 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="147">-49.9578 73.0152 -170.3645 33.7544 -147.7109 0.7865 -173.1548 -1.2972 175.819 171.6428 -11.241 -47.519 129.7551 139.8947 -42.8312 84.0866 -37.3149 -155.85 -145.5211 93.0774 -25.4577 -152.0101 -31.6828 84.1086 77.2914 -162.3814 -46.5899 74.3057 -166.0842 -49.865 -155.7398 -36.1298 80.0894 0.037 179.1244 88.5614 -31.8921 -149.2497 -87.7856 151.7609 34.4034 1.6579 -178.46 178.1271 -1.9907 -179.1731 1.2395 3.5723 -176.0151 156.5867 -25.6788 -26.7955 150.939 38.1728 -81.5744 155.2452 -142.351 97.9018 -25.2786 -0.8191 -179.8314 179.6374 0.6251 0.6079 -177.9457 -177.1953 4.251 178.4526 -1.5233 -3.8202 176.2038 179.4925 -0.3924 -1.5818 178.5332 179.6661 1.2658 -1.768 179.8317 -172.4378 -52.935 65.276 -48.8208 70.6821 -171.1069 67.3458 -173.1513 -54.9403 -1.2763 179.8438 177.1802 -1.6997 -171.9156 -52.3478 68.5758 9.6384 129.2062 -109.8702 0.7824 -179.4565 -179.2417 0.5195 178.2399 -1.4131 0.9828 -178.6702 -178.6913 0.5161 -1.4702 177.7372 -61.1485 58.8583 178.9603 179.1058 -60.8873 59.2146 63.3714 -176.6217 -56.5198 -61.7183 58.3165 178.4931 179.1805 -60.7848 59.3918 63.3966 -176.5687 -56.3921 1.7947 -177.9665 -179.3398 0.899 0.082 179.9372 179.728 -0.4169 0.8975 179.9545 -178.3063 0.7507 -0.642 179.8405 179.5036 -0.0139 0.1466 179.6641 -178.9036</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="147">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="1.9425"
                                 y3="-2.7390"
                                 z3="0.1718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.3443"
                                 y3="-2.9501"
                                 z3="0.5160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.5159"
                                 y3="-3.5501"
                                 z3="1.5163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.6939"
                                 y3="-3.7674"
                                 z3="-0.6401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.5784"
                                 y3="-1.7123"
                                 z3="-0.9188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.4909"
                                 y3="1.4253"
                                 z3="-0.1507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.8415"
                                 y3="-0.5684"
                                 z3="0.2567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.8401"
                                 y3="1.3145"
                                 z3="-0.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.3898"
                                 y3="0.4363"
                                 z3="-0.7171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1607"
                                 y3="0.2387"
                                 z3="-0.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1934"
                                 y3="-0.7130"
                                 z3="-0.5038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5906"
                                 y3="0.0069"
                                 z3="-0.1153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.4566"
                                 y3="-2.1502"
                                 z3="-0.7272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.0165"
                                 y3="0.0088"
                                 z3="-0.5269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.0516"
                                 y3="-1.3180"
                                 z3="0.0522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.4354"
                                 y3="-0.2378"
                                 z3="0.4483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.7796"
                                 y3="0.0780"
                                 z3="-0.8879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.4254"
                                 y3="-1.5577"
                                 z3="0.1959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3420"
                                 y3="-0.4991"
                                 z3="-0.7425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.5150"
                                 y3="1.0601"
                                 z3="-0.1468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.9922"
                                 y3="2.7236"
                                 z3="-0.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.9842"
                                 y3="-1.7227"
                                 z3="-0.6328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.4887"
                                 y3="-0.8365"
                                 z3="1.5427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.3342"
                                 y3="-0.5001"
                                 z3="0.1588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.8802"
                                 y3="0.8050"
                                 z3="-0.0121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.9862"
                                 y3="-2.9319"
                                 z3="0.3957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.2352"
                                 y3="3.4650"
                                 z3="-1.1860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.2373"
                                 y3="3.2554"
                                 z3="1.2209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.4475"
                                 y3="-2.0368"
                                 z3="-0.8943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.3533"
                                 y3="0.3490"
                                 z3="2.4831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.7330"
                                 y3="4.7632"
                                 z3="-1.0734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.7350"
                                 y3="4.5536"
                                 z3="1.3335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.9829"
                                 y3="5.3074"
                                 z3="0.1862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.6077"
                                 y3="-2.3368"
                                 z3="-1.7957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.3779"
                                 y3="-2.7710"
                                 z3="-0.3919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.8960"
                                 y3="-1.0514"
                                 z3="0.9517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.3124"
                                 y3="0.6583"
                                 z3="1.0664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.7832"
                                 y3="-0.7632"
                                 z3="-1.5838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.2715"
                                 y3="0.9281"
                                 z3="-1.3738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.2672"
                                 y3="2.0932"
                                 z3="-0.3167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.1690"
                                 y3="1.4151"
                                 z3="-0.5567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.5773"
                                 y3="-1.5161"
                                 z3="-1.6255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.4744"
                                 y3="-2.6116"
                                 z3="-0.2405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.5649"
                                 y3="-0.9860"
                                 z3="1.4086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.0857"
                                 y3="-1.7362"
                                 z3="2.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.4030"
                                 y3="-0.6659"
                                 z3="0.2625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.5914"
                                 y3="1.6254"
                                 z3="-0.0486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.0453"
                                 y3="3.0523"
                                 z3="-2.1735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.0478"
                                 y3="2.6780"
                                 z3="2.1220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.9322"
                                 y3="-2.5161"
                                 z3="-0.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.0134"
                                 y3="-1.1397"
                                 z3="-1.1682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.5285"
                                 y3="-2.7406"
                                 z3="-1.7306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.3493"
                                 y3="0.4327"
                                 z3="2.9105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.6136"
                                 y3="1.2924"
                                 z3="1.9906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.0396"
                                 y3="0.2246"
                                 z3="3.3285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.9265"
                                 y3="5.3500"
                                 z3="-1.9666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="1.9298"
                                 y3="4.9775"
                                 z3="2.3142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.3707"
                                 y3="6.3181"
                                 z3="0.2739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 25 F 3 N 4 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.3432095999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H25F3N4OS/c1-3-30(4-2)14-13-28-23(32)20-18-15-33-22-17(11-8-12-19(22)24(25,26)27)21(18)31(29-20)16-9-6-5-7-10-16/h5-12,28H,3-4,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,23,33,31,32,25,27,28,20,24,17,16,13,21,12,11,18,14,10,15,19,26,2,3,4,9,8,7,6,5,1/E:(1,2)(3,4)(6,7)(9,10)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,32.1/rA:58SFFFO1NNN2NC3C3C3CC3C3CCC3C3C3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s10;s10;s1s11;s8s11;s1s12;s7;s9s16;s15;s5s9s14;s12;s6;s7;s7;s18;s20s24;s2s3s4s18;s21;s21;s22;s23;s27;s28;s31s32;s13;s13;s16;s16;s17;s17;s20;s9;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1646310 0.0562138 0.0446338</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="119">-14.09898 -14.04228 -14.01186 -13.97744 -10.14925 -9.99786 -9.96879 -9.96629 -9.96320 -9.95083 -9.94622 -9.93887 -9.93485 -9.93241 -9.93176 -9.93168 -9.93111 -9.93076 -9.92901 -9.92745 -9.92636 -9.92130 -9.91843 -9.90404 -9.90402 -9.90147 -9.87393 -9.87082 -7.70391 -5.72723 -5.72156 -5.71289 -1.22218 -1.12871 -1.12391 -1.02229 -0.95518 -0.85127 -0.84361 -0.83600 -0.83183 -0.79341 -0.78659 -0.75332 -0.72574 -0.71461 -0.71244 -0.70057 -0.68783 -0.68301 -0.64684 -0.64509 -0.62392 -0.61537 -0.59936 -0.58510 -0.58500 -0.56812 -0.55753 -0.55603 -0.53804 -0.53334 -0.52635 -0.52197 -0.51434 -0.49767 -0.49650 -0.47660 -0.46543 -0.46212 -0.45673 -0.44630 -0.43845 -0.42997 -0.42657 -0.42180 -0.41947 -0.41468 -0.40665 -0.40362 -0.39892 -0.39628 -0.39488 -0.38942 -0.38607 -0.38057 -0.37853 -0.37548 -0.37258 -0.36591 -0.35936 -0.35413 -0.35101 -0.34703 -0.34362 -0.34180 -0.33741 -0.33559 -0.33281 -0.32884 -0.32549 -0.32222 -0.31318 -0.30433 -0.30342 -0.30124 -0.28703 -0.28379 -0.27885 -0.27546 -0.26837 -0.25875 -0.25737 -0.24046 -0.23038 -0.20857 -0.20512 -0.19618 -0.15956</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="264">-0.08652 -0.07343 -0.06879 -0.06248 -0.05810 0.00014 0.01346 0.02618 0.06426 0.06693 0.06955 0.07048 0.07294 0.07970 0.08747 0.09565 0.09875 0.09885 0.10566 0.10981 0.11537 0.11712 0.11928 0.12173 0.12319 0.12723 0.13090 0.13457 0.13787 0.14164 0.14373 0.14623 0.15619 0.15806 0.16088 0.16303 0.16753 0.17213 0.17488 0.18231 0.18514 0.18976 0.19329 0.19408 0.19788 0.20012 0.20335 0.20495 0.20779 0.21329 0.21784 0.21917 0.22054 0.22494 0.23114 0.23497 0.23573 0.24504 0.24630 0.24990 0.25253 0.25816 0.26306 0.26468 0.27039 0.27414 0.28130 0.28343 0.28475 0.28827 0.29184 0.29636 0.30195 0.31017 0.31179 0.31647 0.31766 0.32162 0.33080 0.33167 0.33358 0.33664 0.33740 0.34168 0.34426 0.35180 0.35622 0.35832 0.36153 0.36410 0.36674 0.37105 0.37566 0.37933 0.38140 0.38993 0.39254 0.39842 0.40330 0.40503 0.40921 0.41759 0.42166 0.42898 0.43234 0.43920 0.44231 0.44483 0.45055 0.45870 0.45989 0.46774 0.46836 0.47268 0.47793 0.48447 0.49582 0.50318 0.50647 0.51628 0.52053 0.52692 0.53039 0.53967 0.55052 0.55529 0.56744 0.57607 0.58251 0.58488 0.59667 0.60174 0.60829 0.61368 0.62210 0.62498 0.62632 0.63070 0.64158 0.64969 0.65291 0.67377 0.68393 0.68797 0.69275 0.70268 0.72272 0.74410 0.75010 0.75454 0.76636 0.77214 0.79018 0.79803 0.81106 0.81538 0.83684 0.84119 0.85346 0.86020 0.87657 0.87816 0.88600 0.89292 0.89803 0.90464 0.90964 0.92148 0.92384 0.93234 0.93635 0.93687 0.95108 0.95747 0.97927 0.98336 0.99593 0.99888 1.00392 1.01376 1.01889 1.02284 1.03072 1.04551 1.06080 1.06375 1.07867 1.08325 1.09072 1.09458 1.09870 1.10464 1.10692 1.11611 1.12346 1.13989 1.14484 1.15124 1.15588 1.16811 1.16998 1.18747 1.20213 1.21978 1.22773 1.24278 1.25964 1.26441 1.26842 1.28980 1.29729 1.31058 1.32074 1.33764 1.35924 1.36952 1.38651 1.47830 1.49035 1.49408 1.54080 1.58170 1.58923 1.72944 1.80460 1.91623 2.24038 5.14554 5.17631 5.30174 7.51711 22.24185 22.32194 22.40472 22.47078 22.51403 22.52252 22.53269 22.53709 22.56773 22.57377 22.57928 22.59956 22.62574 22.63094 22.65214 22.65686 22.66360 22.66680 22.67469 22.70834 22.73243 22.77107 22.80567 22.82833 31.50621 31.52410 31.55995 31.57876 41.57656 52.91980 52.96863 53.08947 191.78860</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="388">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="388">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="388">-88.10104 -24.30491 -24.29893 -24.29625 -18.72942 -14.09898 -14.04228 -14.01186 -13.97744 -10.14925 -9.99786 -9.96879 -9.96629 -9.96320 -9.95083 -9.94622 -9.93887 -9.93485 -9.93241 -9.93176 -9.93168 -9.93111 -9.93076 -9.92901 -9.92745 -9.92636 -9.92130 -9.91843 -9.90404 -9.90402 -9.90147 -9.87393 -9.87082 -7.70391 -5.72723 -5.72156 -5.71289 -1.22218 -1.12871 -1.12391 -1.02229 -0.95518 -0.85127 -0.84361 -0.83600 -0.83183 -0.79341 -0.78659 -0.75332 -0.72574 -0.71461 -0.71244 -0.70057 -0.68783 -0.68301 -0.64684 -0.64509 -0.62392 -0.61537 -0.59936 -0.58510 -0.58500 -0.56812 -0.55753 -0.55603 -0.53804 -0.53334 -0.52635 -0.52197 -0.51434 -0.49767 -0.49650 -0.47660 -0.46543 -0.46212 -0.45673 -0.44630 -0.43845 -0.42997 -0.42657 -0.42180 -0.41947 -0.41468 -0.40665 -0.40362 -0.39892 -0.39628 -0.39488 -0.38942 -0.38607 -0.38057 -0.37853 -0.37548 -0.37258 -0.36591 -0.35936 -0.35413 -0.35101 -0.34703 -0.34362 -0.34180 -0.33741 -0.33559 -0.33281 -0.32884 -0.32549 -0.32222 -0.31318 -0.30433 -0.30342 -0.30124 -0.28703 -0.28379 -0.27885 -0.27546 -0.26837 -0.25875 -0.25737 -0.24046 -0.23038 -0.20857 -0.20512 -0.19618 -0.15956 -0.08652 -0.07343 -0.06879 -0.06248 -0.05810 0.00014 0.01346 0.02618 0.06426 0.06693 0.06955 0.07048 0.07294 0.07970 0.08747 0.09565 0.09875 0.09885 0.10566 0.10981 0.11537 0.11712 0.11928 0.12173 0.12319 0.12723 0.13090 0.13457 0.13787 0.14164 0.14373 0.14623 0.15619 0.15806 0.16088 0.16303 0.16753 0.17213 0.17488 0.18231 0.18514 0.18976 0.19329 0.19408 0.19788 0.20012 0.20335 0.20495 0.20779 0.21329 0.21784 0.21917 0.22054 0.22494 0.23114 0.23497 0.23573 0.24504 0.24630 0.24990 0.25253 0.25816 0.26306 0.26468 0.27039 0.27414 0.28130 0.28343 0.28475 0.28827 0.29184 0.29636 0.30195 0.31017 0.31179 0.31647 0.31766 0.32162 0.33080 0.33167 0.33358 0.33664 0.33740 0.34168 0.34426 0.35180 0.35622 0.35832 0.36153 0.36410 0.36674 0.37105 0.37566 0.37933 0.38140 0.38993 0.39254 0.39842 0.40330 0.40503 0.40921 0.41759 0.42166 0.42898 0.43234 0.43920 0.44231 0.44483 0.45055 0.45870 0.45989 0.46774 0.46836 0.47268 0.47793 0.48447 0.49582 0.50318 0.50647 0.51628 0.52053 0.52692 0.53039 0.53967 0.55052 0.55529 0.56744 0.57607 0.58251 0.58488 0.59667 0.60174 0.60829 0.61368 0.62210 0.62498 0.62632 0.63070 0.64158 0.64969 0.65291 0.67377 0.68393 0.68797 0.69275 0.70268 0.72272 0.74410 0.75010 0.75454 0.76636 0.77214 0.79018 0.79803 0.81106 0.81538 0.83684 0.84119 0.85346 0.86020 0.87657 0.87816 0.88600 0.89292 0.89803 0.90464 0.90964 0.92148 0.92384 0.93234 0.93635 0.93687 0.95108 0.95747 0.97927 0.98336 0.99593 0.99888 1.00392 1.01376 1.01889 1.02284 1.03072 1.04551 1.06080 1.06375 1.07867 1.08325 1.09072 1.09458 1.09870 1.10464 1.10692 1.11611 1.12346 1.13989 1.14484 1.15124 1.15588 1.16811 1.16998 1.18747 1.20213 1.21978 1.22773 1.24278 1.25964 1.26441 1.26842 1.28980 1.29729 1.31058 1.32074 1.33764 1.35924 1.36952 1.38651 1.47830 1.49035 1.49408 1.54080 1.58170 1.58923 1.72944 1.80460 1.91623 2.24038 5.14554 5.17631 5.30174 7.51711 22.24185 22.32194 22.40472 22.47078 22.51403 22.52252 22.53269 22.53709 22.56773 22.57377 22.57928 22.59956 22.62574 22.63094 22.65214 22.65686 22.66360 22.66680 22.67469 22.70834 22.73243 22.77107 22.80567 22.82833 31.50621 31.52410 31.55995 31.57876 41.57656 52.91980 52.96863 53.08947 191.78860</array>
                     <matrix cols="388"
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                                 y3="-0.388991"
                                 z3="1.429576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.445596"
                                 y3="-0.649933"
                                 z3="-0.299409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.018404"
                                 y3="0.629521"
                                 z3="-0.703169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.00853"
                                 y3="-3.01489"
                                 z3="0.395629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.675513"
                                 y3="3.952853"
                                 z3="-0.500866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.038486"
                                 y3="2.891195"
                                 z3="1.250186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.054784"
                                 y3="-2.6249"
                                 z3="-0.832204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.208251"
                                 y3="1.08808"
                                 z3="1.372723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.159008"
                                 y3="5.217534"
                                 z3="-0.102133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.522974"
                                 y3="4.160176"
                                 z3="1.633242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.087732"
                                 y3="5.325543"
                                 z3="0.959586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.770791"
                                 y3="-2.393651"
                                 z3="-1.778827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.405962"
                                 y3="-2.737086"
                                 z3="-0.46996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.795315"
                                 y3="-0.969926"
                                 z3="1.065015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.496231"
                                 y3="0.667487"
                                 z3="1.182004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.874494"
                                 y3="-0.731483"
                                 z3="-1.497132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.358063"
                                 y3="0.974094"
                                 z3="-1.270285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.319131"
                                 y3="1.919927"
                                 z3="-1.065447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.100404"
                                 y3="1.449733"
                                 z3="-0.48668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.91508"
                                 y3="-2.440486"
                                 z3="-0.541811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.799185"
                                 y3="-2.829932"
                                 z3="0.950361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.672687"
                                 y3="-1.022417"
                                 z3="1.316501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.350388"
                                 y3="-0.621015"
                                 z3="2.439895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.510398"
                                 y3="-0.892589"
                                 z3="-0.25656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.752585"
                                 y3="1.387195"
                                 z3="-0.991741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.0459"
                                 y3="3.851424"
                                 z3="-1.316541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.35184"
                                 y3="1.990633"
                                 z3="1.786923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-9.010131"
                                 y3="-2.43118"
                                 z3="-0.311015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.065192"
                                 y3="-2.059025"
                                 z3="-1.779977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.012848"
                                 y3="-3.705653"
                                 z3="-1.063895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.350736"
                                 y3="1.775067"
                                 z3="1.4953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.682615"
                                 y3="1.305832"
                                 z3="0.39998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.931364"
                                 y3="1.310835"
                                 z3="2.179667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.812174"
                                 y3="6.116836"
                                 z3="-0.622076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.227925"
                                 y3="4.237829"
                                 z3="2.46764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.462464"
                                 y3="6.308416"
                                 z3="1.264232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 25 F 3 N 4 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.3432095999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H25F3N4OS/c1-3-30(4-2)14-13-28-23(32)20-18-15-33-22-17(11-8-12-19(22)24(25,26)27)21(18)31(29-20)16-9-6-5-7-10-16/h5-12,28H,3-4,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,23,33,31,32,25,27,28,20,24,17,16,13,21,12,11,18,14,10,15,19,26,2,3,4,9,8,7,6,5,1/E:(1,2)(3,4)(6,7)(9,10)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,32.1/rA:58SFFFO1NNN2NC3C3C3CC3C3CCC3C3C3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s10;s10;s1s11;s8s11;s1s12;s7;s9s16;s15;s5s9s14;s12;s6;s7;s7;s18;s20s24;s2s3s4s18;s21;s21;s22;s23;s27;s28;s31s32;s13;s13;s16;s16;s17;s17;s20;s9;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1598475 0.0548782 0.0429801</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= 355 355 355 355 355 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 162363 LenC2= 22888 LenP2D= 67159.</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= 388 RedAO= T EigKep= 5.52D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 352 353 353 353 353 MxSgAt= 58 MxSgA2= 58.</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">-1918.76013650832</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1918.21229075223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.547845756081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1918.85488841815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.642597665918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1916.50599771339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.348890704762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.26242606129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.756428347903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.30027985869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037853797401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37545363541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075173776711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37775909345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002305458042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37884584238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001086748933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37897419584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128353455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37897796932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003773481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37913094829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152978971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37914569242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014744131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37913766965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008022772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37914704638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009376736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37914733489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37914733925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37914733961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37914733968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37914733960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000073</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">-1919.37914734</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">1.913560562931e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.148046122665e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.158734158423e+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=      474954 IEndB=      474954 NGot=   939524096 MDV=   939216715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216715 LenY=   939065730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.17924501e-01 3.02640533e+00 -1.70185217e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">16 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005142119 -0.013014338 0.013945504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043116341 0.004961255 0.002803153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018860795 -0.017642891 0.041013578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008694085 -0.027509561 -0.038511129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003924174 -0.039996050 -0.007478316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011513775 0.015171187 0.002446414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004114733 0.002210274 -0.001737850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016735740 0.017988260 -0.001220462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027911611 0.001967029 0.001759658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021851251 -0.007014274 0.001967464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009242580 -0.012308193 0.002130502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011636338 0.010320847 -0.003174173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010762778 0.000072014 -0.012619855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008613783 -0.018348116 -0.003201936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004092822 -0.009771098 0.000469780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002892550 0.007106031 -0.006776698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010787651 -0.000268557 -0.008638835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011465262 -0.000765710 0.002562549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043678627 0.023315066 0.002521833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016308693 0.002376549 -0.002363820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008720034 0.011212692 0.006675679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015653929 0.001937834 -0.012979086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009723303 0.016095599 0.004348035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011760943 0.006380646 0.002119155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004203660 0.004676221 -0.000140914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012398816 0.024990734 -0.006371969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000854145 0.003945550 -0.016761222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220908 0.000934683 0.016399792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008441897 -0.010881477 -0.001735035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000604291 0.002414669 0.013272859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001616306 0.005724438 -0.009486937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002142603 0.004626529 0.009989732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005141690 0.012496316 0.001710447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000380461 -0.003405048 -0.006159046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004173279 -0.002151970 0.001106071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009065056 -0.010076597 0.004051955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003306440 0.003732786 0.004644772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313246 -0.006792320 -0.001807987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008260898 0.002577060 -0.001675826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011016170 0.006697970 -0.000854425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006894038 0.004211507 0.001907356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008378472 0.004311407 -0.002512025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007724623 -0.011028255 0.004839705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004361729 -0.003947396 -0.005658275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005367430 -0.012852269 0.005868674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003670670 -0.004896059 0.000762971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003271976 0.004045739 -0.000225755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143430 -0.004716441 -0.003484599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001994685 -0.005363351 0.002423142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004720981 -0.001649624 0.004616477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001256312 0.005997298 0.000085876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000762704 -0.004809703 -0.005078060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005702072 0.002391017 0.002085116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000585971 0.003794602 -0.004656453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004070431 -0.000552647 0.005835225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000820352 0.003009361 -0.005272917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000868892 0.002100097 0.005717790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002262412 0.005968674 0.000502339</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043678627</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010899716</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42464908828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465994490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010856615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465985349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000091411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465998418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465998904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465999221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465999241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465999250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1919.42465999</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.911043374166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.135651536846e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.098411960772e+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=      474954 IEndB=      474954 NGot=   939524096 MDV=   939216715</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939216715 LenY=   939065730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="388">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.911043374166D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT22556.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T21:25:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        id="a27"
                        x3="0.67551287"
                        y3="3.9528531"
                        z3="-0.50086567"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.03848631"
                        y3="2.89119538"
                        z3="1.2501862"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.05478392"
                        y3="-2.62490024"
                        z3="-0.83220435"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.20825068"
                        y3="1.08808007"
                        z3="1.37272286"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.1590077"
                        y3="5.21753368"
                        z3="-0.10213331"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.52297393"
                        y3="4.16017556"
                        z3="1.63324188"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.08773209"
                        y3="5.32554292"
                        z3="0.95958573"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.77079099"
                        y3="-2.39365103"
                        z3="-1.77882749"/>
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                        id="a35"
                        x3="-0.40596184"
                        y3="-2.7370856"
                        z3="-0.46995957"/>
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                        id="a36"
                        x3="-4.79531511"
                        y3="-0.96992634"
                        z3="1.06501463"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.49623089"
                        y3="0.66748655"
                        z3="1.18200392"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.87449396"
                        y3="-0.73148309"
                        z3="-1.49713161"/>
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                        id="a39"
                        x3="-5.35806327"
                        y3="0.97409441"
                        z3="-1.27028478"/>
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                        id="a40"
                        x3="3.31913101"
                        y3="1.91992725"
                        z3="-1.06544687"/>
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                        id="a41"
                        x3="-3.10040426"
                        y3="1.44973256"
                        z3="-0.48667965"/>
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                        id="a42"
                        x3="-5.91507954"
                        y3="-2.44048585"
                        z3="-0.54181084"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.79918527"
                        y3="-2.82993235"
                        z3="0.95036148"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.67268655"
                        y3="-1.02241724"
                        z3="1.31650117"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.35038837"
                        y3="-0.62101455"
                        z3="2.4398948"/>
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                        id="a46"
                        x3="6.51039765"
                        y3="-0.89258879"
                        z3="-0.25656026"/>
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                        id="a47"
                        x3="5.75258473"
                        y3="1.3871952"
                        z3="-0.99174101"/>
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                        x3="-0.04590009"
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                        z3="-1.31654097"/>
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                        x3="2.35184014"
                        y3="1.99063259"
                        z3="1.78692305"/>
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                        id="a50"
                        x3="-9.01013122"
                        y3="-2.4311802"
                        z3="-0.31101527"/>
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                        x3="-8.06519209"
                        y3="-2.05902511"
                        z3="-1.77997684"/>
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                        id="a52"
                        x3="-8.01284788"
                        y3="-3.70565319"
                        z3="-1.06389532"/>
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                        id="a53"
                        x3="-7.35073561"
                        y3="1.77506723"
                        z3="1.49529999"/>
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                        id="a54"
                        x3="-8.68261492"
                        y3="1.30583185"
                        z3="0.39997954"/>
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                        id="a55"
                        x3="-8.93136355"
                        y3="1.31083486"
                        z3="2.1796674"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.81217385"
                        y3="6.11683597"
                        z3="-0.62207592"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.22792488"
                        y3="4.23782926"
                        z3="2.46763995"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.46246425"
                        y3="6.3084158"
                        z3="1.26423211"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.3432095999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H25F3N4OS/c1-3-30(4-2)14-13-28-23(32)20-18-15-33-22-17(11-8-12-19(22)24(25,26)27)21(18)31(29-20)16-9-6-5-7-10-16/h5-12,28H,3-4,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,23,33,31,32,25,27,28,20,24,17,16,13,21,12,11,18,14,10,15,19,26,2,3,4,9,8,7,6,5,1/E:(1,2)(3,4)(6,7)(9,10)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,32.1/rA:58SFFFO1NNN2NC3C3C3CC3C3CCC3C3C3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s10;s10;s1s11;s8s11;s1s12;s7;s9s16;s15;s5s9s14;s12;s6;s7;s7;s18;s20s24;s2s3s4s18;s21;s21;s22;s23;s27;s28;s31s32;s13;s13;s16;s16;s17;s17;s20;s9;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000050302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H25F3N4OS)]</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="S"
                        id="a1"
                        x3="1.87869"
                        y3="-2.66736"
                        z3="0.41672"/>
                  <atom elementType="F"
                        id="a2"
                        x3="6.41676"
                        y3="-3.03649"
                        z3="0.5569"/>
                  <atom elementType="F"
                        id="a3"
                        x3="4.47498"
                        y3="-3.50733"
                        z3="1.61627"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.72225"
                        y3="-3.99986"
                        z3="-0.58558"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.61012"
                        y3="-1.70374"
                        z3="-0.97088"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.59837"
                        y3="1.51245"
                        z3="-0.21706"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-6.82705"
                        y3="-0.75575"
                        z3="0.34396"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.78296"
                        y3="1.39979"
                        z3="-0.36131"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.38506"
                        y3="0.48713"
                        z3="-0.68857"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.23467"
                        y3="0.2688"
                        z3="-0.3569"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.21108"
                        y3="-0.6733"
                        z3="-0.5694"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.67149"
                        y3="-0.03358"
                        z3="-0.35853"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.47003"
                        y3="-2.13362"
                        z3="-0.74985"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.0079"
                        y3="0.06373"
                        z3="-0.57612"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.09953"
                        y3="-1.36057"
                        z3="-0.00934"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.45489"
                        y3="-0.23539"
                        z3="0.54535"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.80588"
                        y3="0.13362"
                        z3="-0.81533"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.4952"
                        y3="-1.64376"
                        z3="0.03267"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.39061"
                        y3="-0.46352"
                        z3="-0.76088"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.64464"
                        y3="0.92857"
                        z3="-0.73906"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.12703"
                        y3="2.79441"
                        z3="0.17234"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.83972"
                        y3="-2.21049"
                        z3="0.01918"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.77397"
                        y3="-0.38899"
                        z3="1.42958"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.4456"
                        y3="-0.64993"
                        z3="-0.29941"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.0184"
                        y3="0.62952"
                        z3="-0.70317"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.00853"
                        y3="-3.01489"
                        z3="0.39563"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.67551"
                        y3="3.95285"
                        z3="-0.50087"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.03849"
                        y3="2.8912"
                        z3="1.25019"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.05478"
                        y3="-2.6249"
                        z3="-0.8322"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.20825"
                        y3="1.08808"
                        z3="1.37272"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.15901"
                        y3="5.21753"
                        z3="-0.10213"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.52297"
                        y3="4.16018"
                        z3="1.63324"/>
                  <atom elementType="C"
                        id="a33"
                        x3="2.08773"
                        y3="5.32554"
                        z3="0.95959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.77079"
                        y3="-2.39365"
                        z3="-1.77883"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.40596"
                        y3="-2.73709"
                        z3="-0.46996"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.79532"
                        y3="-0.96993"
                        z3="1.06502"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.49623"
                        y3="0.66749"
                        z3="1.1820"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.87449"
                        y3="-0.73148"
                        z3="-1.49713"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.35806"
                        y3="0.97409"
                        z3="-1.27029"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.31913"
                        y3="1.91993"
                        z3="-1.06545"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.1004"
                        y3="1.44973"
                        z3="-0.48668"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.91508"
                        y3="-2.44049"
                        z3="-0.54181"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.79919"
                        y3="-2.82993"
                        z3="0.95036"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.67269"
                        y3="-1.02242"
                        z3="1.3165"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.35039"
                        y3="-0.62102"
                        z3="2.43989"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.5104"
                        y3="-0.89259"
                        z3="-0.25656"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.75258"
                        y3="1.3872"
                        z3="-0.99174"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.0459"
                        y3="3.85142"
                        z3="-1.31654"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.35184"
                        y3="1.99063"
                        z3="1.78692"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-9.01013"
                        y3="-2.43118"
                        z3="-0.31102"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.06519"
                        y3="-2.05903"
                        z3="-1.77998"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.01285"
                        y3="-3.70565"
                        z3="-1.0639"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-7.35074"
                        y3="1.77507"
                        z3="1.4953"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.68262"
                        y3="1.30583"
                        z3="0.39998"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-8.93136"
                        y3="1.31084"
                        z3="2.17967"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.81217"
                        y3="6.11684"
                        z3="-0.62208"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.22792"
                        y3="4.23783"
                        z3="2.46764"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.46246"
                        y3="6.30842"
                        z3="1.26423"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
               </bondArray>
               <formula concise="C 24 H 25 F 3 N 4 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.3432095999996</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/C24H25F3N4OS/c1-3-30(4-2)14-13-28-23(32)20-18-15-33-22-17(11-8-12-19(22)24(25,26)27)21(18)31(29-20)16-9-6-5-7-10-16/h5-12,28H,3-4,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,23,33,31,32,25,27,28,20,24,17,16,13,21,12,11,18,14,10,15,19,26,2,3,4,9,8,7,6,5,1/E:(1,2)(3,4)(6,7)(9,10)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,32.1/rA:58SFFFO1NNN2NC3C3C3CC3C3CCC3C3C3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s10;s10;s1s11;s8s11;s1s12;s7;s9s16;s15;s5s9s14;s12;s6;s7;s7;s18;s20s24;s2s3s4s18;s21;s21;s22;s23;s27;s28;s31s32;s13;s13;s16;s16;s17;s17;s20;s9;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/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-1583.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=000050302-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=3GB</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">000050302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000089 0.000022 0.085711 0.022566</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">-6.044498e-06</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">3427.6353720370</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">904</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">124</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H25F3N4OS</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="S"
                                 id="a1"
                                 x3="2.051006"
                                 y3="-2.377057"
                                 z3="0.483217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="6.598922"
                                 y3="-2.586714"
                                 z3="0.633012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="4.674227"
                                 y3="-3.069821"
                                 z3="1.717712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.937462"
                                 y3="-3.661108"
                                 z3="-0.457814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.467855"
                                 y3="-1.633448"
                                 z3="-0.941701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.631116"
                                 y3="1.721456"
                                 z3="-0.35215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-6.713956"
                                 y3="-0.763899"
                                 z3="0.332844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.745683"
                                 y3="1.555665"
                                 z3="-0.488188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.315779"
                                 y3="0.541443"
                                 z3="-0.765602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.308744"
                                 y3="0.494451"
                                 z3="-0.432081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.317283"
                                 y3="-0.490677"
                                 z3="-0.596317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.754892"
                                 y3="0.240633"
                                 z3="-0.421528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.625022"
                                 y3="-1.948597"
                                 z3="-0.705517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.92573"
                                 y3="0.203904"
                                 z3="-0.636898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.227258"
                                 y3="-1.052569"
                                 z3="-0.00855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.359984"
                                 y3="-0.188636"
                                 z3="0.506001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.723962"
                                 y3="0.13477"
                                 z3="-0.872297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.631648"
                                 y3="-1.286464"
                                 z3="0.044721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.290015"
                                 y3="-0.377769"
                                 z3="-0.79309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.695157"
                                 y3="1.215028"
                                 z3="-0.850499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.11656"
                                 y3="3.037933"
                                 z3="-0.026966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.677896"
                                 y3="-2.232413"
                                 z3="0.079717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.67244"
                                 y3="-0.376296"
                                 z3="1.400924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.548117"
                                 y3="-0.278842"
                                 z3="-0.337363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.078185"
                                 y3="0.964266"
                                 z3="-0.802513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.190734"
                                 y3="-2.620205"
                                 z3="0.473453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.626327"
                                 y3="4.146229"
                                 z3="-0.755263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.024458"
                                 y3="3.217892"
                                 z3="1.043185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.878537"
                                 y3="-2.728504"
                                 z3="-0.748131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.156026"
                                 y3="1.080843"
                                 z3="1.272599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.067212"
                                 y3="5.44441"
                                 z3="-0.419825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.466189"
                                 y3="4.51963"
                                 z3="1.362752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.991988"
                                 y3="5.635356"
                                 z3="0.633632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.934144"
                                 y3="-2.248522"
                                 z3="-1.721069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.230189"
                                 y3="-2.566616"
                                 z3="-0.394806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.676051"
                                 y3="-0.87433"
                                 z3="1.059806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.431462"
                                 y3="0.742459"
                                 z3="1.09775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.763654"
                                 y3="-0.764516"
                                 z3="-1.510794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.304105"
                                 y3="0.932979"
                                 z3="-1.36686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.336527"
                                 y3="2.177742"
                                 z3="-1.224443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.063522"
                                 y3="1.521778"
                                 z3="-0.611614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.746167"
                                 y3="-2.458535"
                                 z3="-0.471028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.61644"
                                 y3="-2.803776"
                                 z3="1.040038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.549436"
                                 y3="-1.04424"
                                 z3="1.320646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.241134"
                                 y3="-0.544217"
                                 z3="2.420617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.620466"
                                 y3="-0.483315"
                                 z3="-0.284628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.786491"
                                 y3="1.731047"
                                 z3="-1.129184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.09143"
                                 y3="3.98085"
                                 z3="-1.563673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.367935"
                                 y3="2.355713"
                                 z3="1.622805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-8.839747"
                                 y3="-2.541575"
                                 z3="-0.235309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.908091"
                                 y3="-2.21042"
                                 z3="-1.722458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.800425"
                                 y3="-3.817301"
                                 z3="-0.926695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-7.322008"
                                 y3="1.80134"
                                 z3="1.35982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.637604"
                                 y3="1.234658"
                                 z3="0.291228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-8.886053"
                                 y3="1.318536"
                                 z3="2.068987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.69032"
                                 y3="6.305033"
                                 z3="-0.982549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.168293"
                                 y3="4.661642"
                                 z3="2.191057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.333604"
                                 y3="6.643974"
                                 z3="0.889095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a56" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a57" order="S"/>
                           <bond atomRefs2="a33 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 25 F 3 N 4 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.3432095999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H25F3N4OS/c1-3-30(4-2)14-13-28-23(32)20-18-15-33-22-17(11-8-12-19(22)24(25,26)27)21(18)31(29-20)16-9-6-5-7-10-16/h5-12,28H,3-4,13-15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,23,33,31,32,25,27,28,20,24,17,16,13,21,12,11,18,14,10,15,19,26,2,3,4,9,8,7,6,5,1/E:(1,2)(3,4)(6,7)(9,10)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,32.1/rA:58SFFFO1NNN2NC3C3C3CC3C3CCC3C3C3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s10;s10;s1s11;s8s11;s1s12;s7;s9s16;s15;s5s9s14;s12;s6;s7;s7;s18;s20s24;s2s3s4s18;s21;s21;s22;s23;s27;s28;s31s32;s13;s13;s16;s16;s17;s17;s20;s9;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1598475 0.0548782 0.0429801</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= 162363 LenC2= 22888 LenP2D= 67159.</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= 388 RedAO= T EigKep= 5.52D-04 NBF= 388</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388</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= 353 353 353 353 353 MxSgAt= 58 MxSgA2= 58.</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">-1918.81254358013</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1917.63505314858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.177490431557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1918.91658696784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.281533819259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.37013225826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.453545290420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.36353309358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006599164672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.41414442873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050611335149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42421200597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010067577233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42433779638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125790418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42445055788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112761491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42446293034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012372469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42464225332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179322972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465389686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011643547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42464266858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011228289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465603850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013369925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465656107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000522568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465656964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465657030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465657037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1919.42465657033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1919.42465657</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.911043325581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.135651520695e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.098411852765e+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=      475594 IEndB=      475594 NGot=   402653184 MDV=   402345163</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402345163 LenY=   402194178</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</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= 402652212 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= 580000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.27D-14 1.00D-09 XBig12= 8.23D+02 1.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.27D-14 1.00D-09 XBig12= 3.35D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.27D-14 1.00D-09 XBig12= 1.07D+00 7.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.27D-14 1.00D-09 XBig12= 9.05D-04 2.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 4 Test12= 3.27D-14 1.00D-09 XBig12= 1.73D-07 2.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 3.27D-14 1.00D-09 XBig12= 2.25D-11 3.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.27D-14 1.00D-09 XBig12= 5.69D-15 6.49D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 842 with 177 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 329.18 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">424.788 13.915 365.745 19.576 -3.206 196.994</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">711.851 31.202 711.258 63.634 -33.625 364.537</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">PT15855.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-16T22:32:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-88.10447 -24.30481 -24.29992 -24.29710 -18.73555 -14.10716 -14.04791 -14.02598 -13.98193 -10.15342 -10.00772 -9.97674 -9.97366 -9.97034 -9.95776 -9.95742 -9.95109 -9.94210 -9.93877 -9.93759 -9.93542 -9.93413 -9.93254 -9.93199 -9.93198 -9.93181 -9.93041 -9.92817 -9.91626 -9.91532 -9.91130 -9.88104 -9.87635 -7.70531 -5.72857 -5.72370 -5.71437 -1.18585 -1.11066 -1.10544 -0.99112 -0.94546 -0.84828 -0.82948 -0.82774 -0.82263 -0.78082 -0.77714 -0.74571 -0.71725 -0.70868 -0.70282 -0.69419 -0.68174 -0.67921 -0.64411 -0.64253 -0.61710 -0.60955 -0.59488 -0.58106 -0.57276 -0.56493 -0.55430 -0.54804 -0.52975 -0.52614 -0.52353 -0.51225 -0.50865 -0.50154 -0.48819 -0.47166 -0.46084 -0.45637 -0.44571 -0.43994 -0.43541 -0.42784 -0.42333 -0.41673 -0.41451 -0.40398 -0.40276 -0.39833 -0.39494 -0.39077 -0.38812 -0.38578 -0.38077 -0.37621 -0.37454 -0.36998 -0.36871 -0.36428 -0.35609 -0.35341 -0.34824 -0.34658 -0.34240 -0.34186 -0.34030 -0.33851 -0.33215 -0.32941 -0.32728 -0.32587 -0.31301 -0.30741 -0.30358 -0.30345 -0.28696 -0.28453 -0.28334 -0.27585 -0.26788 -0.26538 -0.25156 -0.23015 -0.22550 -0.21743 -0.20937 -0.20381 -0.15605</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="264">-0.09897 -0.08165 -0.07155 -0.06127 -0.05729 -0.01661 -0.00012 0.01048 0.02843 0.04612 0.05027 0.05749 0.06074 0.06916 0.07383 0.08437 0.08911 0.09296 0.09676 0.09878 0.10538 0.10787 0.11151 0.11280 0.11919 0.12070 0.12289 0.12361 0.12795 0.13162 0.13562 0.14292 0.14451 0.14782 0.15285 0.15523 0.15985 0.16141 0.16940 0.17067 0.17337 0.17629 0.18371 0.18538 0.18725 0.19012 0.19131 0.19473 0.19962 0.20092 0.20810 0.21129 0.21252 0.21780 0.22519 0.22918 0.23175 0.23280 0.23513 0.24363 0.24972 0.25154 0.25819 0.26023 0.26760 0.27080 0.27247 0.27696 0.27771 0.28003 0.28649 0.28795 0.29063 0.29789 0.30347 0.31112 0.31428 0.31660 0.31840 0.32331 0.33003 0.33255 0.33416 0.33759 0.34055 0.34194 0.34399 0.34714 0.35339 0.35494 0.36003 0.36428 0.36926 0.37323 0.37677 0.37964 0.38249 0.38617 0.39305 0.39795 0.40571 0.40595 0.40815 0.41219 0.41432 0.41716 0.41889 0.42508 0.43133 0.43711 0.44363 0.44464 0.45357 0.45804 0.45963 0.46462 0.46701 0.48431 0.48827 0.49163 0.49787 0.50301 0.51393 0.51746 0.52616 0.54090 0.54865 0.55258 0.56066 0.57054 0.58001 0.58730 0.59543 0.60378 0.60740 0.61131 0.61674 0.62365 0.63399 0.63912 0.64953 0.65722 0.67002 0.67678 0.68753 0.69828 0.70023 0.71840 0.72292 0.75288 0.76629 0.77004 0.78445 0.79329 0.79670 0.80385 0.83606 0.84196 0.85148 0.85725 0.86270 0.87683 0.87962 0.88687 0.89092 0.90461 0.90997 0.91221 0.91712 0.92239 0.92558 0.93179 0.94290 0.95070 0.95771 0.97296 0.97522 0.97718 0.98483 0.99354 1.00929 1.01543 1.02554 1.03304 1.04325 1.04570 1.05758 1.07143 1.07456 1.08438 1.09192 1.09608 1.09685 1.09976 1.11096 1.11867 1.12779 1.13183 1.14457 1.14820 1.15066 1.17077 1.18911 1.19266 1.20117 1.21409 1.22182 1.23790 1.24728 1.25267 1.25771 1.27906 1.30554 1.31913 1.33107 1.37498 1.38011 1.45281 1.47967 1.49048 1.50513 1.53919 1.55615 1.72501 1.78757 1.88099 2.19492 5.14013 5.16804 5.27475 7.49539 22.23413 22.30175 22.39959 22.46104 22.50035 22.51404 22.52602 22.53480 22.54665 22.55791 22.56112 22.58701 22.60767 22.61533 22.62953 22.63386 22.64671 22.64938 22.65698 22.68452 22.70226 22.74741 22.77084 22.79083 31.48973 31.50279 31.54483 31.55214 41.56772 52.90716 52.94688 53.06680 191.75797</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">S F F F O N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">0.275433 -0.166049 -0.158074 -0.153377 -0.285207 -0.331527 -0.105940 -0.095531 -0.354153 0.191724 0.178985 0.506453 -0.816506 -0.098800 -0.578849 -0.343731 -0.402078 0.317444 0.152735 -0.343863 0.412562 -0.334987 -0.326152 -0.382481 -0.246079 0.231729 -0.387706 -0.342405 -0.671081 -0.672859 -0.206616 -0.211403 -0.240645 0.289212 0.320723 0.231377 0.197821 0.242536 0.238683 0.273072 0.330443 0.228949 0.191342 0.206249 0.189291 0.273513 0.244071 0.268740 0.274918 0.205015 0.225525 0.208478 0.205323 0.227873 0.207198 0.235161 0.237025 0.236493</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S F F F O N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.275433 -0.166049 -0.158074 -0.153377 -0.285207 -0.331527 -0.105940 -0.095531 -0.023710 0.191724 0.178985 0.506453 -0.206570 -0.098800 -0.578849 0.085468 0.079141 0.317444 0.152735 -0.070791 0.412562 0.085304 0.069389 -0.108967 -0.002008 0.231729 -0.118965 -0.067487 -0.032064 -0.032465 0.028544 0.025622 -0.004151</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.73533801e-01 3.00410369e+00 -1.34665826e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.24787635e+02 1.39147125e+01 3.65745315e+02 1.95763411e+01 -3.20575352e+00 1.96994024e+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">-0.0769 -0.0010 -0.0002 0.0009 1.4198 4.3373 13.4127 18.1830 19.7577</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">13.3097 18.0758 19.7323 32.4596 39.0477 44.2552 52.5365 56.3152 67.7058 70.4445 76.0065 79.8623 85.8191 91.0105 117.7628 148.6895 157.2723 171.5893 189.4689 192.2500 209.8639 214.3370 231.0395 255.6282 264.4332 268.2452 288.0653 289.3390 294.2942 305.7235 316.3110 332.1055 352.2465 378.2995 388.4012 403.0184 407.6764 412.4285 430.7022 445.5707 461.4614 466.8218 479.9782 507.3422 520.3228 532.6741 547.9869 592.7967 609.9028 612.8365 619.2946 628.6305 640.1129 659.9430 682.2058 696.4879 706.5052 713.8318 726.3269 739.0792 750.5744 761.1759 763.4880 774.3350 787.2908 794.9891 799.1692 809.2135 840.2828 845.3130 914.2463 917.8238 920.8535 930.6045 968.0570 975.4814 983.7154 989.2996 990.0327 992.3575 996.9039 998.7615 1003.8831 1020.7624 1030.9662 1039.0732 1062.9380 1068.4722 1074.3427 1075.4778 1077.6478 1084.7580 1105.5047 1119.5013 1125.1078 1142.0025 1156.4239 1172.2621 1174.5030 1179.4245 1185.1143 1207.3836 1208.5309 1229.5148 1251.2329 1270.2926 1273.6946 1281.2023 1292.5319 1303.2772 1307.9307 1319.9203 1325.7324 1333.2659 1351.8157 1362.6744 1372.4382 1378.0756 1383.3716 1387.1391 1387.6195 1395.8540 1424.7770 1443.3359 1445.2024 1445.4659 1453.9728 1461.9932 1463.7082 1472.0842 1479.8339 1483.4987 1484.4800 1488.7649 1490.4593 1491.8952 1528.9489 1548.9006 1578.7705 1593.9737 1595.9773 1600.0610 1609.0372 2855.6646 2867.2036 2903.2138 2981.5154 2982.1671 3024.3638 3028.2184 3030.1858 3032.0625 3034.0585 3073.1391 3074.9846 3090.1511 3090.8252 3092.1948 3122.1949 3136.0634 3146.1191 3151.9722 3159.6435 3169.4924 3169.8671 3178.4048 3184.7107 3519.4510</array>
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                        x3="3.227925"
                        y3="4.237829"
                        z3="2.46764"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.462464"
                        y3="6.308416"
                        z3="1.264232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a57" order="S"/>
                  <bond atomRefs2="a33 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.3432095999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H25F3N4OS/c1-3-30(4-2)14-13-28-23(32)20-18-15-33-22-17(11-8-12-19(22)24(25,26)27)21(18)31(29-20)16-9-6-5-7-10-16/h5-12,28H,3-4,13-15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,22,23,33,31,32,25,27,28,20,24,17,16,13,21,12,11,18,14,10,15,19,26,2,3,4,9,8,7,6,5,1/E:(1,2)(3,4)(6,7)(9,10)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,29.2,32.1/rA:58SFFFO1NNN2NC3C3C3CC3C3CCC3C3C3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;s6;s10;s10;s1s11;s8s11;s1s12;s7;s9s16;s15;s5s9s14;s12;s6;s7;s7;s18;s20s24;s2s3s4s18;s21;s21;s22;s23;s27;s28;s31s32;s13;s13;s16;s16;s17;s17;s20;s9;s22;s22;s23;s23;s24;s25;s27;s28;s29;s29;s29;s30;s30;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
