<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262435</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        z3="-1.49599"/>
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                        x3="1.40154"
                        y3="2.2620"
                        z3="-1.49431"/>
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                        x3="-1.40023"
                        y3="-2.39042"
                        z3="-1.30989"/>
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                        x3="1.31241"
                        y3="-2.44179"
                        z3="-1.30496"/>
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                        x3="-3.51913"
                        y3="0.0002"
                        z3="-2.57348"/>
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                        x3="3.52148"
                        y3="-0.22028"
                        z3="-2.56155"/>
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                        x3="-9.62739"
                        y3="-0.64291"
                        z3="2.0423"/>
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                        x3="9.62568"
                        y3="0.78347"
                        z3="1.99463"/>
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                        id="a9"
                        x3="-10.03429"
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                        z3="0.24351"/>
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                        x3="10.03397"
                        y3="-0.78639"
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                        x3="-3.54794"
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                        z3="-1.41959"/>
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                        z3="-1.41613"/>
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                        z3="-1.5165"/>
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                        y3="-0.12618"
                        z3="-1.50922"/>
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                        z3="-2.09974"/>
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                        x3="5.57845"
                        y3="-0.35666"
                        z3="-2.07369"/>
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                        z3="2.14302"/>
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                        x3="4.66241"
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                        z3="2.13374"/>
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                        id="a57"
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                        id="a58"
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                        y3="0.04835"
                        z3="0.58059"/>
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               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a58" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
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               <formula concise="C26H20F4N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">504.3108127999996</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/C26H20F4N6O2/c27-19-17(25(37)35-15-5-1-13(2-6-15)23-31-9-10-32-23)20(28)22(30)18(21(19)29)26(38)36-16-7-3-14(4-8-16)24-33-11-12-34-24/h1-8,31,33,35-36H,9-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,26,27,29,28,30,13,17,14,18,19,20,21,22,31,32,35,37,36,38,15,16,33,34,1,3,2,4,7,9,8,10,11,12,5,6/E:(1,2,3,4)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28,29,30)(31,33)(32,34)(35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,32.2,34.2,37.1,38.1/rA:58FFFFO1O1NNN2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s8;s7s9;s8s10;s9s13;s10s14;s15;s16;s11;s12;s19;s20;s19;s20;s21s23;s22s24;s21s25;s22s26;;;s5s11s31;s6s12s32;s1s31;s2s32s35;s3s31;s4s32s37;s13;s13;s14;s14;s17;s17;s18;s18;s7;s8;s23;s24;s25;s26;s27;s28;s29;s30;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-12766.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=000262435.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 opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
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                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262435</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">19 19 19 19 16 16 14 14 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 1 1 1 0 0 2 2 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="62">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 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 31 31 32 32 32 35 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">35 36 37 38 33 34 13 15 47 14 16 48 15 17 16 18 21 33 57 22 34 58 17 39 40 18 41 42 19 20 43 44 45 46 23 25 24 26 27 29 28 30 27 49 28 50 29 51 30 52 53 54 55 56 33 35 37 34 36 38 36 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.3269 1.3271 1.3271 1.3269 1.2079 1.2079 1.5032 1.4564 1.0182 1.5032 1.4565 1.0182 1.3081 1.4862 1.3081 1.4862 1.4345 1.4038 1.0234 1.4345 1.4038 1.0234 1.5584 1.1034 1.1089 1.5584 1.1089 1.1034 1.4712 1.4712 1.1088 1.1073 1.1073 1.1088 1.4049 1.4052 1.4049 1.4052 1.4043 1.4118 1.4043 1.4117 1.3943 1.0946 1.3943 1.0946 1.3924 1.0931 1.3924 1.0931 1.0959 1.0959 1.0873 1.0873 1.5129 1.4001 1.4 1.5129 1.4 1.4001 1.4067 1.4067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">13 13 15 14 14 16 15 16 21 21 33 22 22 34 7 7 7 17 17 39 8 8 8 18 18 41 7 7 9 8 8 10 9 9 9 13 13 43 10 10 10 14 14 45 15 15 23 16 16 24 11 11 27 12 12 28 19 19 27 20 20 28 19 19 29 20 20 30 21 21 23 22 22 24 21 21 25 22 22 26 33 33 35 34 34 36 5 5 11 6 6 12 1 1 31 2 2 32 3 3 31 4 4 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">15 47 47 16 48 48 17 18 33 57 57 34 58 58 17 39 40 39 40 40 18 41 42 41 42 42 9 19 19 10 20 20 13 43 44 43 44 44 14 45 46 45 46 46 23 25 25 24 26 26 27 29 29 28 30 30 27 49 49 28 50 50 29 51 51 30 52 52 23 53 53 24 54 54 25 55 55 26 56 56 35 37 37 36 38 38 11 31 31 12 32 32 31 36 36 32 35 35 31 38 38 32 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">105.482 114.4797 115.4875 105.4804 114.4765 115.4813 109.031 109.0313 125.5365 115.7609 118.7023 125.5355 115.761 118.7032 104.1321 112.8336 107.8013 112.4665 111.5584 107.9817 104.1338 107.8 112.8336 111.5568 112.4681 107.9813 115.1655 119.0958 125.6729 115.1663 119.0939 125.6738 105.9598 109.0915 109.4883 111.8991 113.0203 107.3305 105.9597 109.4884 109.0914 113.0207 111.8991 107.3301 119.729 120.4853 119.7767 119.7295 120.4844 119.7771 122.4442 116.996 120.5592 122.4432 116.9964 120.5597 120.4925 119.6723 119.8335 120.4922 119.6724 119.8337 120.3287 119.8012 119.8677 120.3285 119.8008 119.8684 119.3815 120.8099 119.8079 119.3814 120.8095 119.8084 119.4525 121.0034 119.5434 119.4522 121.0038 119.5434 120.9237 121.1067 117.8599 121.1056 120.9244 117.8601 125.136 122.624 112.24 125.1372 122.6218 112.2409 119.4576 119.4939 121.0473 119.4245 119.4835 121.0911 119.4239 119.4839 121.0914 119.4564 119.4953 121.0472</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="152">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 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">15 15 15 47 47 47 13 13 47 47 16 16 16 48 48 48 14 14 48 48 17 17 15 15 15 18 18 16 16 16 33 33 57 57 21 21 57 57 34 34 58 58 22 22 58 58 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 7 7 9 9 8 8 10 10 15 15 25 25 15 15 23 23 16 16 26 26 16 16 24 24 11 11 29 29 11 11 27 27 12 12 30 30 12 12 28 28 19 19 49 49 20 20 50 50 19 19 51 51 20 20 52 52 35 35 37 37 33 33 37 37 33 33 35 35 36 36 38 38 34 34 38 38 34 34 36 36 1 1 31 31 3 3 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 17 16 16 18 18 18 21 21 21 21 33 33 33 33 22 22 22 22 34 34 34 34 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 35 35 35 35 37 37 37 37 34 34 34 34 36 36 36 36 38 38 38 38 36 36 36 36 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">17 39 40 17 39 40 9 19 9 19 18 41 42 18 41 42 10 20 10 20 7 19 13 43 44 8 20 14 45 46 27 29 27 29 5 31 5 31 28 30 28 30 6 32 6 32 9 43 44 9 43 44 9 43 44 10 45 46 10 45 46 10 45 46 23 25 23 25 24 26 24 26 27 49 27 49 29 51 29 51 28 50 28 50 30 52 30 52 23 53 23 53 25 55 25 55 24 54 24 54 26 56 26 56 21 53 21 53 22 54 22 54 21 55 21 55 22 56 22 56 5 11 5 11 1 36 1 36 3 38 3 38 6 12 6 12 2 35 2 35 4 37 4 37 2 32 2 32 4 32 4 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="152">-4.2531 117.9951 -122.8612 -132.3309 -10.0826 109.0611 5.1014 -177.6838 132.5732 -50.212 -4.2405 -122.8469 118.0107 -132.3066 109.087 -10.0553 5.0925 -177.6939 132.5543 -50.2321 -3.4915 179.5046 0.4278 121.0575 -121.7575 -3.491 179.5064 0.4356 -121.7503 121.0653 -3.301 176.9808 176.9141 -2.8041 -0.2679 179.7831 179.5112 -0.4377 -3.3341 176.95 176.8886 -2.8272 -0.2652 179.7873 179.5061 -0.4414 2.4954 -116.295 122.3979 -119.9945 121.215 -0.0921 118.5002 -0.2902 -121.5973 2.4829 122.3857 -116.3073 118.4864 -121.6108 -0.3039 -120.0089 -0.1061 121.2008 147.818 -33.2749 -35.2854 143.6217 147.8165 -33.2761 -35.2882 143.6192 -179.9507 0.5294 1.1345 -178.3855 -179.8525 -0.4128 -0.946 178.4938 -179.9506 0.5294 1.1341 -178.3858 -179.8526 -0.4117 -0.9457 178.4952 -179.8208 -0.1163 -0.1125 179.592 -179.9798 0.319 0.2964 -179.4048 -179.8187 -0.1123 -0.1128 179.5936 -179.9819 0.3166 0.2966 -179.4049 -0.6049 179.6875 178.9142 -0.7933 -0.6047 179.686 178.9145 -0.7949 0.2362 179.9418 -179.2032 0.5024 0.2359 179.9419 -179.2046 0.5013 85.7274 -94.3222 -90.3821 89.5684 4.6036 -175.7939 -179.1641 0.4384 -4.5391 175.7964 179.2359 -0.4287 -90.3058 89.6432 85.8028 -94.2482 -4.5411 175.7956 179.2345 -0.4288 4.6031 -175.7931 -179.1653 0.4385 -0.0706 179.5924 -179.673 -0.0099 -0.0707 -179.6744 179.5937 -0.01</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">328</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= 36046 NPrTT= 188436 LenC2= 20487 LenP2D= 61779.</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= 420 RedAO= T EigKep= 1.94D-04 NBF= 420</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 328</array>
                     <array cmlx:templateRef="junk"
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                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
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                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.13000545D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00135428 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000010 0.00000010</array>
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                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="318">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 R62 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 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 D149 D150 D151 D152</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="318">2.62097 2.65565 2.65520 2.62094 2.38698 2.38700 2.80534 2.66052 1.92618 2.80533 2.66054 1.92618 2.50096 2.83548 2.50097 2.83570 2.69156 2.62369 1.93443 2.69137 2.62379 1.93445 2.97636 2.09557 2.08631 2.97621 2.08630 2.09555 2.79544 2.79545 2.09090 2.08620 2.08620 2.09091 2.68203 2.68326 2.68204 2.68324 2.68873 2.68478 2.68858 2.68486 2.65643 2.06790 2.65665 2.06795 2.65709 2.07025 2.65686 2.07017 2.06123 2.06127 2.07398 2.07400 2.87852 2.67488 2.66984 2.87869 2.67020 2.67516 2.65799 2.65828 1.90093 2.11876 2.13913 1.90089 2.11862 2.13939 1.86071 1.86065 2.23625 2.00934 2.03553 2.23689 2.00866 2.03528 1.76191 1.94129 1.94849 1.95354 1.96316 1.89409 1.76191 1.94829 1.94134 1.96328 1.95350 1.89416 2.01300 2.11756 2.15231 2.01298 2.11728 2.15262 1.86488 1.89511 1.91840 1.94148 1.96603 1.87718 1.86479 1.91839 1.89490 1.96619 1.94147 1.87732 2.08361 2.12902 2.07054 2.08400 2.12882 2.07037 2.15494 2.04020 2.08797 2.15590 2.03939 2.08783 2.12102 2.05843 2.10373 2.12118 2.05862 2.10339 2.10317 2.10319 2.07626 2.10319 2.10328 2.07617 2.08278 2.08934 2.11105 2.08271 2.08934 2.11112 2.10083 2.09337 2.08897 2.10103 2.09325 2.08889 2.09456 2.16807 2.01792 2.16794 2.09513 2.01755 2.18243 2.10038 2.00029 2.18229 2.10118 1.99964 2.10824 2.05868 2.11596 2.08583 2.04809 2.14923 2.08538 2.04878 2.14899 2.10848 2.05831 2.11609 -0.19016 1.88498 -2.27966 -2.82781 -0.75267 1.36588 0.13254 -3.03497 2.76311 -0.40440 -0.19092 -2.28047 1.88419 -2.82879 1.36485 -0.75368 0.13269 -3.03453 2.76336 -0.40387 0.00117 -3.11393 -0.12523 1.97048 -2.26364 0.00173 -3.11365 -0.12625 -2.26479 1.96929 -0.06111 3.09343 -3.13067 0.02387 0.00465 3.13241 3.07329 -0.08214 -0.06230 3.09116 -3.12698 0.02648 0.00963 3.13845 3.07331 -0.08106 0.18946 -1.87622 2.29778 -1.87682 2.34069 0.23150 2.26842 0.20274 -1.90645 0.19051 2.29885 -1.87486 2.26928 -1.90557 0.20391 -1.87581 0.23254 2.34202 2.90238 -0.24258 -0.26724 2.87098 2.90244 -0.24190 -0.26688 2.87196 -3.13490 0.00848 0.00995 -3.12985 3.13709 -0.04110 -0.00785 3.09715 -3.13388 0.00891 0.01037 -3.13002 3.13573 -0.04180 -0.00860 3.09706 -3.13185 0.01429 -0.00353 -3.14058 3.13472 -0.00142 0.00555 -3.13060 -3.13463 0.01132 -0.00522 3.14073 3.13714 0.00079 0.00693 -3.12942 -0.00429 3.13270 3.13547 -0.01073 -0.00349 3.13369 3.13687 -0.00914 0.00023 3.13639 -3.10532 0.03084 0.00008 3.13645 -3.10613 0.03024 0.64921 -2.47926 -2.41097 0.74375 0.12581 -3.04269 -3.09043 0.02426 -0.11519 3.03507 3.10459 -0.02835 -2.42085 0.73287 0.64041 -2.48905 -0.11434 3.03641 3.10435 -0.02808 0.12472 -3.04395 -3.09052 0.02400 -0.01336 3.11925 -3.12879 0.00383 -0.01373 -3.12900 3.11937 0.00410</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">0.000074 0.000013 0.006465 0.001354</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">-2.202843e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 31 31 32 32 32 35 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">35 36 37 38 33 34 13 15 47 14 16 48 15 17 16 18 21 33 57 22 34 58 17 39 40 18 41 42 19 20 43 44 45 46 23 25 24 26 27 29 28 30 27 49 28 50 29 51 30 52 53 54 55 56 33 35 37 34 36 38 36 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.387 1.4054 1.405 1.3869 1.2631 1.2632 1.4845 1.4079 1.0193 1.4845 1.4079 1.0193 1.3235 1.5005 1.3235 1.5006 1.4243 1.3884 1.0237 1.4242 1.3885 1.0236 1.575 1.109 1.104 1.5749 1.104 1.1089 1.4793 1.4793 1.1065 1.104 1.1039 1.1065 1.4193 1.4199 1.4192 1.42 1.4228 1.4207 1.4227 1.4208 1.4057 1.0943 1.4058 1.0943 1.4061 1.0955 1.4059 1.0955 1.0908 1.0908 1.0975 1.0975 1.5233 1.4155 1.4128 1.5233 1.4131 1.4157 1.4065 1.4067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">13 13 15 14 14 16 15 16 21 21 33 22 22 34 7 7 7 17 17 39 8 8 8 18 18 41 7 7 9 8 8 10 9 9 9 13 13 43 10 10 10 14 14 45 15 15 23 16 16 24 11 11 27 12 12 28 19 19 27 20 20 28 19 19 29 20 20 30 21 21 23 22 22 24 21 21 25 22 22 26 33 33 35 34 34 36 5 5 11 6 6 12 1 1 31 2 2 32 3 3 31 4 4 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">15 47 47 16 48 48 17 18 33 57 57 34 58 58 17 39 40 39 40 40 18 41 42 41 42 42 9 19 19 10 20 20 13 43 44 43 44 44 14 45 46 45 46 46 23 25 25 24 26 26 27 29 29 28 30 30 27 49 49 28 50 50 29 51 51 30 52 52 23 53 53 24 54 54 25 55 55 26 56 56 35 37 37 36 38 38 11 31 31 12 32 32 31 36 36 32 35 35 31 38 38 32 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">108.9164 121.39 122.5665 108.9087 121.3772 122.5709 106.6065 106.6035 128.1341 115.1244 116.6231 128.1618 115.0808 116.6225 100.9455 111.2267 111.6448 111.9218 112.4876 108.5249 100.9473 111.6378 111.227 112.4896 111.919 108.5301 115.3333 121.3326 123.3173 115.3343 121.3111 123.3373 106.8471 108.5759 109.9237 111.2356 112.644 107.5596 106.8414 109.9199 108.5629 112.6554 111.2379 107.5672 119.3848 121.9788 118.6361 119.4077 121.9658 118.6263 123.4628 116.8942 119.6388 123.5161 116.8524 119.6281 121.5224 117.9401 120.5374 121.5326 117.9533 120.5141 120.5036 120.4994 118.9644 120.5028 120.5019 118.9636 119.3331 119.7106 120.9557 119.3303 119.7094 120.9598 120.3633 119.9437 119.6923 120.3765 119.936 119.6868 120.022 124.2021 115.6241 124.2142 120.0453 115.5944 125.055 120.3435 114.5966 125.0272 120.3926 114.5762 120.7871 117.9635 121.2324 119.5082 117.3465 123.1433 119.4736 117.3992 123.1253 120.8083 117.9291 121.2449</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="151">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 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">15 15 15 47 47 47 13 13 47 47 16 16 16 48 48 48 14 14 48 48 17 17 15 15 15 18 18 16 16 16 33 33 57 57 21 21 57 57 34 34 58 58 22 22 58 58 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 7 7 9 9 8 8 10 10 15 15 25 25 15 15 23 23 16 16 26 26 16 16 24 24 11 11 29 29 11 11 27 27 12 12 30 30 12 12 28 28 19 19 49 49 20 20 50 50 19 19 51 51 20 20 52 52 35 35 37 37 33 33 37 37 33 33 35 35 36 36 38 38 34 34 38 38 34 34 36 36 1 1 31 31 3 3 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 35 35 35 35 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 15 15 17 17 17 16 16 18 18 18 21 21 21 21 33 33 33 33 22 22 22 22 34 34 34 34 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 30 30 30 30 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 33 33 33 33 35 35 35 35 37 37 37 37 34 34 34 34 36 36 36 36 38 38 38 38 36 36 36 36 38 38 38</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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                                 id="a1"
                                 x3="-1.311092"
                                 y3="2.313501"
                                 z3="-1.495988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.401536"
                                 y3="2.261996"
                                 z3="-1.494305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.400233"
                                 y3="-2.390416"
                                 z3="-1.309886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.312409"
                                 y3="-2.441786"
                                 z3="-1.304962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.519128"
                                 y3="0.000197"
                                 z3="-2.573484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.521484"
                                 y3="-0.220283"
                                 z3="-2.561547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-9.627393"
                                 y3="-0.642911"
                                 z3="2.042301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="9.625681"
                                 y3="0.783473"
                                 z3="1.994631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-10.034285"
                                 y3="0.789329"
                                 z3="0.243511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="10.033971"
                                 y3="-0.786394"
                                 z3="0.31491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.547942"
                                 y3="-0.002339"
                                 z3="-0.253808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.548192"
                                 y3="-0.035862"
                                 z3="-0.249179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-11.118362"
                                 y3="-0.451582"
                                 z3="2.031174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="11.116604"
                                 y3="0.591526"
                                 z3="2.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-9.131705"
                                 y3="0.098327"
                                 z3="0.890744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="9.130925"
                                 y3="-0.046354"
                                 z3="0.904722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-11.366283"
                                 y3="0.537339"
                                 z3="0.852579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="11.365454"
                                 y3="-0.487245"
                                 z3="0.903409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-7.692514"
                                 y3="0.06929"
                                 z3="0.586719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.692011"
                                 y3="-0.041273"
                                 z3="0.598062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.961942"
                                 y3="0.026699"
                                 z3="-0.013986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.961982"
                                 y3="-0.045966"
                                 z3="-0.006547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.260743"
                                 y3="0.145429"
                                 z3="-0.747988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.261401"
                                 y3="-0.222482"
                                 z3="-0.726854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.746517"
                                 y3="-0.010958"
                                 z3="1.622714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.745122"
                                 y3="0.120591"
                                 z3="1.623656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.900792"
                                 y3="0.118251"
                                 z3="-1.054288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.901722"
                                 y3="-0.219437"
                                 z3="-1.035546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.385143"
                                 y3="-0.035143"
                                 z3="1.33142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.384006"
                                 y3="0.121837"
                                 z3="1.330154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.424951"
                                 y3="-0.037938"
                                 z3="-1.419588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.426264"
                                 y3="-0.09173"
                                 z3="-1.416128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.934518"
                                 y3="-0.011058"
                                 z3="-1.516504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.935929"
                                 y3="-0.126175"
                                 z3="-1.509224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.680042"
                                 y3="1.146806"
                                 z3="-1.461804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.726381"
                                 y3="1.11994"
                                 z3="-1.460188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.725058"
                                 y3="-1.249252"
                                 z3="-1.366272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.681342"
                                 y3="-1.276111"
                                 z3="-1.364448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-11.670738"
                                 y3="-1.399024"
                                 z3="1.909921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-11.410385"
                                 y3="-0.00719"
                                 z3="3.00422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="11.407484"
                                 y3="0.225096"
                                 z3="3.005488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="11.66939"
                                 y3="1.526349"
                                 z3="1.805237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-11.792879"
                                 y3="1.499141"
                                 z3="1.202509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-12.053026"
                                 y3="0.131975"
                                 z3="0.084371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="12.052937"
                                 y3="-0.14375"
                                 z3="0.10625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="11.791616"
                                 y3="-1.41849"
                                 z3="1.328457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.327059"
                                 y3="-1.614093"
                                 z3="2.100613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.325636"
                                 y3="1.756321"
                                 z3="1.975531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.998276"
                                 y3="0.234603"
                                 z3="-1.551822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.999623"
                                 y3="-0.374893"
                                 z3="-1.520487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.081381"
                                 y3="-0.045326"
                                 z3="2.662724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.079092"
                                 y3="0.236931"
                                 z3="2.657999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.576625"
                                 y3="0.173185"
                                 z3="-2.09974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.57845"
                                 y3="-0.35666"
                                 z3="-2.07369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.664246"
                                 y3="-0.096466"
                                 z3="2.143016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.662408"
                                 y3="0.247102"
                                 z3="2.133738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.955575"
                                 y3="-0.021094"
                                 z3="0.580544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="2.955078"
                                 y3="0.048346"
                                 z3="0.580592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a57" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a58" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                        </bondArray>
                        <formula concise="C26H20F4N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.3108127999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20F4N6O2/c27-19-17(25(37)35-15-5-1-13(2-6-15)23-31-9-10-32-23)20(28)22(30)18(21(19)29)26(38)36-16-7-3-14(4-8-16)24-33-11-12-34-24/h1-8,31,33,35-36H,9-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,26,27,29,28,30,13,17,14,18,19,20,21,22,31,32,35,37,36,38,15,16,33,34,1,3,2,4,7,9,8,10,11,12,5,6/E:(1,2,3,4)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28,29,30)(31,33)(32,34)(35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,32.2,34.2,37.1,38.1/rA:58FFFFO1O1NNN2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s8;s7s9;s8s10;s9s13;s10s14;s15;s16;s11;s12;s19;s20;s19;s20;s21s23;s22s24;s21s25;s22s26;;;s5s11s31;s6s12s32;s1s31;s2s32s35;s3s31;s4s32s37;s13;s13;s14;s14;s17;s17;s18;s18;s7;s8;s23;s24;s25;s26;s27;s28;s29;s30;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3223341 0.0222215 0.0217766</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-18.77488 -14.06550 -14.06550 -14.01261 -14.01261 -13.97857 -13.97857 -10.04331 -10.04329 -10.03778 -10.03775 -10.03744 -10.03743 -9.97100 -9.97098 -9.96943 -9.96943 -9.96527 -9.96526 -9.93365 -9.93365 -9.92376 -9.92376 -9.92358 -9.92357 -9.92274 -9.92274 -9.91910 -9.91909 -9.91288 -9.91288 -9.90948 -9.90948 -1.19221 -1.19130 -1.17839 -1.17785 -1.01558 -1.01553 -0.89699 -0.89699 -0.88926 -0.88883 -0.85113 -0.79766 -0.79556 -0.78214 -0.78209 -0.76464 -0.72913 -0.72093 -0.71402 -0.69626 -0.69624 -0.68096 -0.66876 -0.65385 -0.61758 -0.60894 -0.59985 -0.58353 -0.58297 -0.56525 -0.56360 -0.55972 -0.55559 -0.54885 -0.53302 -0.53239 -0.51616 -0.51337 -0.51137 -0.51018 -0.50727 -0.48639 -0.48635 -0.48435 -0.48416 -0.47592 -0.46544 -0.45911 -0.43347 -0.43095 -0.43047 -0.42610 -0.42067 -0.42029 -0.41444 -0.41426 -0.40701 -0.40296 -0.40108 -0.39996 -0.39658 -0.39142 -0.39047 -0.38459 -0.38361 -0.37511 -0.37494 -0.37464 -0.36337 -0.35982 -0.35946 -0.35590 -0.35208 -0.34870 -0.33710 -0.33674 -0.33481 -0.33112 -0.32951 -0.31945 -0.31920 -0.30962 -0.30957 -0.27936 -0.27880 -0.27868 -0.24551 -0.24389 -0.24327 -0.24284 -0.23877 -0.21500 -0.21489 -0.20964 -0.20963 -0.18540 -0.18540</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="285">-0.09058 -0.07890 -0.07805 -0.06962 -0.04872 -0.04871 -0.04035 -0.03863 -0.00992 0.01234 0.01299 0.02826 0.03761 0.04187 0.05352 0.05479 0.05724 0.07934 0.07991 0.08686 0.09185 0.09288 0.09623 0.09689 0.10590 0.10605 0.11434 0.11435 0.12971 0.13178 0.13673 0.13791 0.14417 0.14483 0.14965 0.14990 0.15118 0.16198 0.16227 0.16314 0.16367 0.17088 0.17158 0.18346 0.19152 0.19938 0.19979 0.20716 0.20816 0.21412 0.22076 0.22248 0.22657 0.22682 0.23137 0.23152 0.23831 0.23883 0.24235 0.24416 0.24683 0.24913 0.25100 0.25127 0.25565 0.25596 0.25939 0.26061 0.26690 0.27450 0.27995 0.28076 0.28258 0.28582 0.29298 0.29532 0.29636 0.30305 0.30481 0.31369 0.31590 0.32131 0.32602 0.33081 0.33693 0.33809 0.33862 0.34128 0.34441 0.35000 0.35105 0.35844 0.36209 0.36552 0.36580 0.36643 0.36737 0.36961 0.37425 0.37776 0.37825 0.38070 0.38135 0.38554 0.38962 0.39051 0.39273 0.40213 0.40551 0.40715 0.41220 0.41354 0.42150 0.42369 0.42868 0.43065 0.43425 0.43428 0.43705 0.44465 0.44984 0.45953 0.47329 0.47530 0.48334 0.48713 0.48963 0.49604 0.50268 0.51182 0.51555 0.52673 0.52912 0.53355 0.54088 0.55028 0.55604 0.55633 0.55799 0.56068 0.56370 0.57237 0.58001 0.59868 0.61079 0.61175 0.61220 0.61418 0.62445 0.62584 0.63287 0.63802 0.64048 0.64401 0.66222 0.66253 0.66512 0.66728 0.67999 0.69162 0.72492 0.73268 0.73747 0.74871 0.75647 0.75764 0.76784 0.77218 0.77697 0.79135 0.80136 0.80995 0.82443 0.83665 0.83792 0.84462 0.85064 0.86418 0.86709 0.86891 0.90630 0.90662 0.91298 0.92847 0.93120 0.93318 0.93793 0.93910 0.94217 0.94951 0.95234 0.95386 0.95599 0.97007 0.97135 0.97243 0.97917 0.98054 0.98535 1.00195 1.00499 1.01035 1.01529 1.03474 1.04277 1.04382 1.05081 1.05144 1.05543 1.06715 1.07472 1.07703 1.08079 1.10665 1.12859 1.13619 1.16146 1.16164 1.17034 1.17612 1.18193 1.18940 1.19233 1.19552 1.21381 1.28987 1.29008 1.29545 1.30513 1.30520 1.33482 1.35676 1.35755 1.37209 1.38947 1.44350 1.44586 1.46498 1.46818 1.56229 1.56239 1.67916 1.71652 1.85992 1.90383 1.93586 2.00296 22.23538 22.28838 22.29879 22.45775 22.49227 22.49729 22.51465 22.51485 22.52195 22.52351 22.56517 22.56619 22.57610 22.58498 22.59670 22.59692 22.61606 22.61606 22.62684 22.68078 22.68178 22.72746 22.72846 22.74675 22.79150 22.79221 31.47506 31.47585 31.47885 31.48310 31.57898 31.57899 41.51765 41.52933 52.92988 52.94872 52.95532 52.99545</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="420">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0029 0.3256 8.2738</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.2802</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.6824 -227.4837 -220.3170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">46.3034 -1.8096 0.2343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">35.4786 -21.3227 -14.1560 46.3034 -1.8096 0.2343</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.3685 12.0860 120.4787 1.3465 16.5264 380.7497 -1.9712 2.8995 49.0412 28.3667</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-45256.0630 -1290.7386 -2859.1931 4287.8407 -176.6056 264.9833 -27.7357 -21.3491 -35.6773 -9923.1084 -9905.9955 -657.3814 -0.9934 -9.1940 76.5090</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-0.822911"
                                 y3="2.607458"
                                 z3="-0.636823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.822223"
                                 y3="2.053317"
                                 z3="-0.618985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.821462"
                                 y3="-2.150083"
                                 z3="-0.454205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.823711"
                                 y3="-2.704528"
                                 z3="-0.412568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.261219"
                                 y3="1.517049"
                                 z3="-1.536033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.2695"
                                 y3="-1.697265"
                                 z3="-1.375757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-10.196501"
                                 y3="-1.028037"
                                 z3="1.151912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="10.188396"
                                 y3="1.129866"
                                 z3="1.062992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-10.199188"
                                 y3="1.076331"
                                 z3="0.203252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="10.208024"
                                 y3="-1.052191"
                                 z3="0.310202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.755533"
                                 y3="-0.161442"
                                 z3="0.037457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.754636"
                                 y3="0.12029"
                                 z3="0.037684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-11.648646"
                                 y3="-0.752393"
                                 z3="1.013652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="11.642669"
                                 y3="0.85505"
                                 z3="0.947298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-9.473481"
                                 y3="0.034804"
                                 z3="0.577671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="9.473907"
                                 y3="0.0131"
                                 z3="0.589051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-11.624228"
                                 y3="0.749854"
                                 z3="0.541261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="11.630627"
                                 y3="-0.6843"
                                 z3="0.614825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-8.001245"
                                 y3="-0.019905"
                                 z3="0.44411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="8.001146"
                                 y3="0.043563"
                                 z3="0.45379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.173968"
                                 y3="-0.072679"
                                 z3="0.131913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.17329"
                                 y3="0.047614"
                                 z3="0.140597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.342442"
                                 y3="0.919085"
                                 z3="-0.391713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.348647"
                                 y3="-0.972616"
                                 z3="-0.291754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-7.219067"
                                 y3="-0.984724"
                                 z3="1.132233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.212148"
                                 y3="1.061118"
                                 z3="1.052407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.946596"
                                 y3="0.903177"
                                 z3="-0.557369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.952521"
                                 y3="-0.982135"
                                 z3="-0.456492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.82167"
                                 y3="-1.011781"
                                 z3="0.978627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.814695"
                                 y3="1.064161"
                                 z3="0.898122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.424633"
                                 y3="0.246564"
                                 z3="-0.60188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.426891"
                                 y3="-0.348643"
                                 z3="-0.570091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.899932"
                                 y3="0.594599"
                                 z3="-0.752406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.903152"
                                 y3="-0.707372"
                                 z3="-0.681878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-0.44904"
                                 y3="1.271853"
                                 z3="-0.626245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.924957"
                                 y3="0.971715"
                                 z3="-0.608361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-0.923295"
                                 y3="-1.072226"
                                 z3="-0.528311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.450875"
                                 y3="-1.372572"
                                 z3="-0.514667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-12.113189"
                                 y3="-1.41683"
                                 z3="0.257014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-12.181359"
                                 y3="-0.885248"
                                 z3="1.971474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="12.175519"
                                 y3="1.079819"
                                 z3="1.887718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="12.100296"
                                 y3="1.451126"
                                 z3="0.131802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-11.959698"
                                 y3="1.429079"
                                 z3="1.347739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-12.269715"
                                 y3="0.930087"
                                 z3="-0.33599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="12.276977"
                                 y3="-0.939106"
                                 z3="-0.243076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="11.97202"
                                 y3="-1.283874"
                                 z3="1.479859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.837794"
                                 y3="-1.981591"
                                 z3="1.183829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="9.821732"
                                 y3="2.079373"
                                 z3="1.008517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.955133"
                                 y3="1.664565"
                                 z3="-0.907774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.966267"
                                 y3="-1.757559"
                                 z3="-0.738898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.691374"
                                 y3="-1.697297"
                                 z3="1.8173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.679439"
                                 y3="1.836429"
                                 z3="1.669338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.450639"
                                 y3="1.624043"
                                 z3="-1.208615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.461376"
                                 y3="-1.763749"
                                 z3="-1.037562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.229572"
                                 y3="-1.76021"
                                 z3="1.52063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.2174"
                                 y3="1.854429"
                                 z3="1.370597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.330338"
                                 y3="-0.918316"
                                 z3="0.579872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="3.326126"
                                 y3="0.92305"
                                 z3="0.506508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a57" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a58" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                        </bondArray>
                        <formula concise="C26H20F4N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.3108127999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20F4N6O2/c27-19-17(25(37)35-15-5-1-13(2-6-15)23-31-9-10-32-23)20(28)22(30)18(21(19)29)26(38)36-16-7-3-14(4-8-16)24-33-11-12-34-24/h1-8,31,33,35-36H,9-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,26,27,29,28,30,13,17,14,18,19,20,21,22,31,32,35,37,36,38,15,16,33,34,1,3,2,4,7,9,8,10,11,12,5,6/E:(1,2,3,4)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28,29,30)(31,33)(32,34)(35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,32.2,34.2,37.1,38.1/rA:58FFFFO1O1NNN2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s8;s7s9;s8s10;s9s13;s10s14;s15;s16;s11;s12;s19;s20;s19;s20;s21s23;s22s24;s21s25;s22s26;;;s5s11s31;s6s12s32;s1s31;s2s32s35;s3s31;s4s32s37;s13;s13;s14;s14;s17;s17;s18;s18;s7;s8;s23;s24;s25;s26;s27;s28;s29;s30;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4484365 0.0209799 0.0205221</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= 329 329 330 330 330 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="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= 36046 NPrTT= 188436 LenC2= 20198 LenP2D= 61110.</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= 420 RedAO= T EigKep= 1.65D-04 NBF= 420</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420</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= 328 328 328 328 328 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">-1878.25293634541</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1876.71441899665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.538517348759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.93317522300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.218756226342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.62220854612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.689033323120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.69921939076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077010844640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.77965963397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080440243218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78743226269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007772628714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78862212815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001189865462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78879073219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168604043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78883420154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043469347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78885718474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022983206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78886334544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006160692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78889100152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027656085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78890273091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011729388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78890089350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001837407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78890303007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002136572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78890311423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78890311576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78890311577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78890311580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1878.78890312</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">1.871702834325e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.171784059773e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.307141571559e+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=      552906 IEndB=      552906 NGot=   402653184 MDV=   402293739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402293739 LenY=   402116898</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">-1.12639356e-03 1.28086467e-01 3.25515941e+00</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">9 9 9 9 8 8 7 7 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025770605 0.050197553 -0.001653152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027788854 0.049438936 -0.001650491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027796581 -0.049425816 0.002271544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025767699 -0.050174675 0.002362745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032255851 0.000915968 -0.068165262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032341701 -0.006264763 -0.067866535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004835007 0.008604689 -0.017379725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866816 -0.009953550 -0.016637325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002299460 0.007456884 -0.012027930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002295928 -0.008359453 -0.011396241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006790183 0.000376345 -0.006612345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006808581 -0.000890220 -0.006535374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001287953 0.002066640 0.017348163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001268568 -0.000687303 0.017483889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008461878 -0.009526335 0.017364688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008406416 0.010854660 0.016556794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001008682 0.002863099 -0.001577870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001080661 -0.002995444 -0.001363429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013072806 0.002105615 -0.000265166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013121259 -0.002111133 -0.000082092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019963823 -0.001146866 0.003478749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019969056 0.001420486 0.003352073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004978274 0.001451572 -0.005357117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004911204 -0.001884659 -0.005249025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002219909 -0.003555458 0.010956574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002200888 0.004407085 0.010641846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000400682 0.001818970 -0.017212325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000418516 -0.003169441 -0.017030537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002258370 0.000309007 -0.001528830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002196148 -0.000408077 -0.001474997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004671132 0.000090251 0.001605889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004670769 0.000009452 0.001599916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027024263 -0.000938091 0.072710370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027104898 0.006630298 0.072404078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022881371 -0.039966473 0.000685645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024482794 -0.039253058 0.000972071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024456776 0.039225018 -0.002139216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022850012 0.039912847 -0.002529688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846397 -0.002510673 -0.000691994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002445677 -0.001719628 -0.002972905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002426046 0.001470354 -0.003108172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001856100 0.002441358 -0.000920865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100391 -0.002384036 -0.000809316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454070 0.000892564 0.000085245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000471225 -0.000859649 0.000176030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100257 0.002314232 -0.000996884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006909023 -0.005897101 0.003563381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006913897 0.006153909 0.003093461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000934385 -0.000208815 0.001347464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000930068 0.000313122 0.001319639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001488132 0.000086185 0.000516859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001475885 -0.000072561 0.000528824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113548 -0.000565631 0.005067495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000097858 0.000982886 0.005023495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005459655 -0.000217488 0.003917708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005462162 0.000530963 0.003888683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001869229 -0.000122399 -0.002543196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001871579 -0.000072153 -0.002545313</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072710370</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017014713</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">-1878.82838288903</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844308046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060191428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82843975870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003321758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844353739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003778691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844368807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844371068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844371336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844371357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844371355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844371358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1878.82844371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.870158513048e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.164520607435e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.271818221211e+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=      552906 IEndB=      552906 NGot=   402653184 MDV=   402293739</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402293739 LenY=   402116898</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="420">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420</array>
                     <array dataType="xsd:string" dictRef="x:label" size="420">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="420">-24.329493 -24.329339 -24.316399 -24.316308 -18.767916 -18.767734 -14.070769 -14.070546 -14.018012 -14.017957 -13.973821 -13.973778 -10.049037 -10.048984 -10.048127 -10.048114 -10.044764 -10.044662 -9.989870 -9.989796 -9.973414 -9.973312 -9.968066 -9.968009 -9.939709 -9.939659 -9.929458 -9.929391 -9.927805 -9.927696 -9.926322 -9.926230 -9.922514 -9.922473 -9.914060 -9.914023 -9.913723 -9.913687 -1.163838 -1.163076 -1.147697 -1.147350 -0.983717 -0.983473 -0.900230 -0.900174 -0.891792 -0.891553 -0.859278 -0.794146 -0.791817 -0.780718 -0.780518 -0.768694 -0.737864 -0.721995 -0.715158 -0.693223 -0.693146 -0.682037 -0.670879 -0.653174 -0.616664 -0.613182 -0.601608 -0.583489 -0.581493 -0.565771 -0.564815 -0.557541 -0.549465 -0.541738 -0.532043 -0.528612 -0.522045 -0.520479 -0.509221 -0.504369 -0.500010 -0.497356 -0.493865 -0.477788 -0.476171 -0.472166 -0.456081 -0.443943 -0.432905 -0.432855 -0.421995 -0.419594 -0.419523 -0.416615 -0.416316 -0.410231 -0.405409 -0.403719 -0.394529 -0.393791 -0.392861 -0.391631 -0.386708 -0.385594 -0.382385 -0.373389 -0.369782 -0.366828 -0.362920 -0.357258 -0.355975 -0.353944 -0.350975 -0.350620 -0.341624 -0.341534 -0.337232 -0.330534 -0.329233 -0.319698 -0.316973 -0.316560 -0.315962 -0.283718 -0.277231 -0.275933 -0.259123 -0.242204 -0.242119 -0.236827 -0.235115 -0.214590 -0.213399 -0.210679 -0.210620 -0.179697 -0.179551 -0.126912 -0.084662 -0.083583 -0.069255 -0.054572 -0.051768 -0.051636 -0.044875 -0.023582 -0.010634 0.021212 0.023535 0.029272 0.048322 0.048405 0.048876 0.055063 0.062201 0.084147 0.085360 0.090236 0.090454 0.097561 0.097948 0.102030 0.102944 0.105654 0.106733 0.109726 0.126565 0.137221 0.141556 0.142935 0.144139 0.145498 0.148132 0.149829 0.153375 0.153735 0.166151 0.166568 0.173414 0.173744 0.183952 0.184686 0.202309 0.203014 0.204675 0.207051 0.207165 0.211976 0.212592 0.213034 0.222235 0.227345 0.232861 0.236657 0.237415 0.237809 0.238103 0.243579 0.248834 0.253213 0.255812 0.257385 0.258551 0.264739 0.264807 0.271399 0.273463 0.279745 0.281975 0.282923 0.286421 0.287245 0.287976 0.298289 0.303846 0.304257 0.309660 0.314657 0.319788 0.325375 0.328289 0.328669 0.333331 0.337024 0.337159 0.342545 0.348455 0.348891 0.349903 0.351423 0.352303 0.355962 0.357122 0.358840 0.362450 0.362915 0.369099 0.370890 0.374536 0.374764 0.378070 0.382547 0.388504 0.391651 0.396392 0.398981 0.404557 0.406614 0.408626 0.412931 0.418516 0.420655 0.421727 0.429401 0.437249 0.445458 0.450198 0.461454 0.462885 0.466979 0.467243 0.473377 0.476347 0.484145 0.485284 0.500006 0.500432 0.504699 0.504961 0.513885 0.517640 0.531114 0.533177 0.533372 0.537374 0.539984 0.546226 0.551406 0.568568 0.584285 0.585224 0.594034 0.597793 0.601533 0.610084 0.611926 0.624324 0.632396 0.641833 0.645977 0.652892 0.658127 0.664579 0.670253 0.681288 0.695621 0.717837 0.718519 0.727415 0.728153 0.743348 0.752755 0.756850 0.764616 0.785312 0.797288 0.803366 0.816673 0.826942 0.828965 0.844135 0.852994 0.863070 0.868712 0.871161 0.880991 0.894551 0.902496 0.904618 0.908668 0.913469 0.917505 0.925498 0.925552 0.935218 0.945565 0.946990 0.947746 0.951153 0.953309 0.962513 0.966389 0.973469 0.979258 0.987904 1.009070 1.018075 1.021835 1.027687 1.032712 1.033169 1.042513 1.043639 1.051297 1.052694 1.055464 1.057526 1.062935 1.079782 1.089034 1.122160 1.131512 1.154385 1.161010 1.164379 1.166304 1.168256 1.176551 1.180056 1.193495 1.199358 1.204691 1.212897 1.280798 1.281616 1.297845 1.319106 1.322356 1.353092 1.353814 1.386930 1.388969 1.413723 1.424986 1.468476 1.469261 1.580087 1.580539 1.686956 1.704706 1.825982 1.900237 1.907159 1.987465 22.203691 22.288172 22.295347 22.454744 22.482465 22.485286 22.512841 22.515666 22.522349 22.522396 22.561223 22.563159 22.563621 22.589651 22.590131 22.600298 22.611106 22.611192 22.613584 22.680133 22.680541 22.717024 22.718346 22.722407 22.775476 22.776489 31.478283 31.478908 31.480559 31.480958 31.591746 31.591807 41.532581 41.537060 52.915000 52.941527 52.951490 52.985938</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="420">37.167449 37.167450 37.167101 37.167108 29.116843 29.116847 22.044167 22.044157 22.046476 22.046476 22.047253 22.047254 15.954700 15.955608 15.954782 15.956117 15.956382 15.956830 15.952206 15.952711 15.956887 15.956884 15.954472 15.954471 15.959121 15.959118 15.953787 15.953786 15.954345 15.954338 15.954733 15.954727 15.957860 15.957860 15.954068 15.954077 15.953835 15.953842 3.577067 3.595620 3.727195 3.737839 2.463941 2.466393 1.764777 1.764725 2.123632 2.120924 1.718783 1.581515 1.564903 2.020818 2.013322 1.799496 2.215460 1.630067 1.649053 1.610232 1.610409 1.622379 1.668361 1.756192 2.178017 1.755848 1.860742 1.430679 1.521843 1.676565 1.581474 1.963131 1.768285 1.661095 1.802639 2.025483 1.697242 2.069593 1.714021 1.278913 2.675342 1.382987 1.526347 1.925597 1.698215 2.243476 2.179382 2.373719 0.986920 0.983733 2.136906 1.523445 1.503090 1.468940 1.442288 2.820642 1.682506 1.842271 1.653963 1.561515 1.638051 1.415925 3.126778 2.024744 2.077317 2.089017 1.676238 2.453492 2.827923 2.266208 1.387291 1.927484 1.473127 1.374902 1.148452 1.137097 2.034220 1.541913 1.594986 1.386671 1.444966 1.399228 1.457071 1.651799 1.606749 1.747436 2.247090 1.142627 1.141161 2.443051 2.417457 1.608681 1.603352 1.862447 1.858707 1.715545 1.713967 1.887315 2.109033 1.853719 1.760295 2.802148 1.391477 1.433529 2.032469 2.157363 2.743880 1.924691 1.880824 2.667899 1.437484 1.451831 1.533154 2.057336 2.440480 1.244671 1.262919 1.409379 1.406150 1.242427 1.230177 1.670955 1.439744 1.707468 1.471799 2.902995 2.685793 2.307286 1.650139 1.639642 1.835903 1.577834 1.501797 1.451404 1.470132 1.529312 1.381027 1.423325 1.552302 1.502144 1.748579 1.290833 1.245254 1.166810 1.407267 1.580393 1.454075 1.751657 1.826611 1.824909 1.280465 1.433311 1.747163 1.480319 1.226537 1.200360 1.883142 1.510360 1.560571 1.580022 1.301407 1.660710 1.532402 1.802702 1.793347 1.862857 1.583850 1.365264 1.796820 1.585327 1.600718 1.607073 1.432275 1.443731 1.666128 1.685033 1.827113 1.473356 1.459041 1.819759 1.884689 1.806256 1.872131 1.682345 1.679042 1.945183 1.424086 2.081981 1.623215 2.143445 1.595349 2.029059 2.221877 1.848039 1.715634 1.997643 2.095546 2.053547 2.020986 2.367497 2.134580 1.970979 1.844331 1.817423 1.705673 1.896614 1.873309 1.864560 1.760482 2.219279 2.172639 2.251741 2.518822 2.107076 2.309433 2.152628 1.859661 2.081046 2.352605 1.587339 1.659921 2.788282 2.346098 2.471616 2.451239 2.426725 2.134274 2.225694 2.027326 2.642515 2.228909 2.479315 2.296880 2.211235 2.591670 2.471489 2.680729 2.143346 2.214625 2.077908 2.091268 2.122585 2.131552 2.094941 3.127710 3.196118 2.515542 2.634163 2.416231 2.713977 2.094073 2.054109 2.250191 2.312769 2.608920 2.535384 2.389023 2.194430 2.266443 2.513539 2.630582 2.269395 2.416882 2.286721 2.643354 2.536034 2.640612 2.928061 2.752549 2.843106 2.711949 2.777194 2.810568 2.704488 2.611993 2.852163 2.945951 2.953178 2.928324 2.613215 2.891568 2.928157 2.936884 2.862852 2.991444 3.028494 2.979608 2.956451 3.002009 2.941153 2.961197 2.937180 3.039089 2.702299 3.117649 2.607490 2.819094 2.815175 3.020625 2.973874 2.950371 2.930689 2.923184 3.181039 2.721822 2.591777 2.702168 2.993193 3.062072 3.212215 2.986414 3.037712 2.855765 2.846382 2.769489 2.933309 2.916728 2.922302 2.891496 2.977516 3.145827 2.722733 2.812276 2.755147 2.765163 3.644616 2.887470 2.940024 3.843242 3.810986 2.835869 2.807350 3.664770 3.650585 3.270602 3.205479 4.070898 4.071354 5.087349 5.091280 6.314081 6.423779 6.441095 6.494522 57.407292 57.411773 57.411086 57.406428 57.414421 57.401095 57.413301 57.413968 57.410137 57.410035 57.397272 57.407326 57.405535 57.399343 57.399397 57.397631 57.380923 57.380704 57.391132 57.392773 57.392752 57.393388 57.398590 57.391194 57.382483 57.382706 80.072154 80.071957 80.071781 80.071676 80.069275 80.069268 105.844857 105.844013 135.438834 135.434798 135.434947 135.429045</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.870158513048D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19501S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 14:55:31 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="420">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="420">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="420">1.13093 0.86133 1.02760 0.90466 1.35956 1.18832 1.39635 0.43618 0.33233 0.48132 1.13093 0.86133 1.02742 0.90461 1.34878 1.19923 1.39650 0.43070 0.33862 0.48185 1.13093 0.86133 1.02742 0.90461 1.34877 1.19958 1.39616 0.43070 0.33867 0.48183 1.13093 0.86133 1.02760 0.90466 1.35955 1.18875 1.39593 0.43618 0.33240 0.48127 1.13245 0.85920 0.97575 0.83986 1.26419 1.01646 1.12962 0.35185 0.35895 0.23852 1.13245 0.85920 0.97575 0.83985 1.26400 1.01694 1.12931 0.35167 0.35783 0.23984 1.15939 0.83090 0.83852 0.77447 0.93938 1.00060 1.09864 0.16882 0.21648 0.37361 1.15939 0.83090 0.83854 0.77448 0.93957 0.98642 1.11260 0.16906 0.19824 0.39168 1.15982 0.83028 0.88605 0.77168 0.88627 0.98771 1.02281 -0.04564 0.28163 0.30842 1.15982 0.83028 0.88606 0.77165 0.88626 1.00584 1.00469 -0.04567 0.28545 0.30466 1.15919 0.83106 0.82660 0.75402 0.97243 1.15516 0.97879 0.16437 0.49089 0.12302 1.15919 0.83106 0.82660 0.75401 0.97244 1.15402 0.97991 0.16445 0.48880 0.12504 1.17435 0.81425 0.73378 0.62608 0.77147 0.92571 0.92924 0.07108 0.20403 0.17968 1.17435 0.81425 0.73377 0.62609 0.77147 0.92165 0.93330 0.07107 0.19501 0.18866 1.17450 0.81384 0.78209 0.35028 0.92931 0.81021 0.79509 -0.02242 0.17632 0.13125 1.17450 0.81384 0.78208 0.35035 0.92929 0.81302 0.79232 -0.02227 0.16718 0.14012 1.17435 0.81420 0.73778 0.64081 0.84905 0.91306 0.87390 0.11662 0.19366 0.16179 1.17435 0.81420 0.73777 0.64082 0.84914 0.90412 0.88274 0.11667 0.18303 0.17239 1.17429 0.81390 0.75613 0.41725 0.90171 0.79897 0.93247 -0.12129 0.22125 -0.26595 1.17429 0.81390 0.75612 0.41729 0.90172 0.80154 0.92991 -0.12150 0.21668 -0.26139 1.17439 0.81406 0.76787 0.29505 0.80899 0.81105 0.95633 -0.12136 0.19198 -0.21399 1.17439 0.81406 0.76786 0.29508 0.80905 0.81340 0.95394 -0.12147 0.18547 -0.20740 1.17438 0.81392 0.75290 0.58388 0.94456 0.73810 0.93553 0.12098 0.21736 0.11575 1.17438 0.81392 0.75289 0.58388 0.94459 0.74102 0.93260 0.12118 0.21558 0.11748 1.17436 0.81399 0.75190 0.55008 0.92224 0.75396 0.94991 0.03927 0.23232 0.17959 1.17436 0.81399 0.75189 0.55013 0.92221 0.75663 0.94728 0.03919 0.23210 0.17984 1.17431 0.81403 0.74970 0.55742 0.91999 0.76607 0.95776 -0.00073 0.23538 0.15611 1.17431 0.81403 0.74969 0.55744 0.91993 0.76868 0.95523 -0.00086 0.23439 0.15705 1.17430 0.81407 0.74642 0.54521 0.93904 0.79574 0.91173 0.17561 0.26263 0.08947 1.17430 0.81407 0.74642 0.54520 0.93906 0.79738 0.91009 0.17577 0.26043 0.09161 1.17420 0.81386 0.74194 0.47359 0.91693 0.90700 0.83388 -0.01124 -0.07674 0.29937 1.17420 0.81386 0.74194 0.47362 0.91692 0.90698 0.83391 -0.01126 -0.07686 0.29944 1.17439 0.81393 0.78141 0.26264 0.90114 0.77642 0.85810 0.08692 0.15279 0.05967 1.17439 0.81393 0.78141 0.26263 0.90116 0.77707 0.85743 0.08688 0.15213 0.06039 1.17429 0.81389 0.77081 0.28282 0.90112 0.77823 0.88450 0.06346 0.04320 0.18577 1.17429 0.81390 0.77076 0.28235 0.89292 0.78611 0.88526 0.06224 0.04175 0.18767 1.17429 0.81390 0.77076 0.28232 0.89292 0.78580 0.88558 0.06212 0.04143 0.18799 1.17429 0.81389 0.77080 0.28280 0.90112 0.77791 0.88483 0.06338 0.04278 0.18619 0.51652 0.25929 0.51464 0.25104 0.51464 0.25106 0.51652 0.25930 0.51200 0.25299 0.51334 0.26000 0.51334 0.26001 0.51200 0.25299 0.50260 0.21611 0.50260 0.21611 0.51124 0.21856 0.51125 0.21854 0.51391 0.21649 0.51390 0.21650 0.50362 0.19065 0.50362 0.19072 0.51926 0.25160 0.51926 0.25156 0.49380 0.18842 0.49380 0.18842</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">F F F F O O N N 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 C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.118575 -0.119979 -0.120002 -0.118593 -0.166851 -0.166866 -0.400834 -0.400878 -0.089018 -0.089041 -0.455522 -0.455518 -0.429667 -0.429613 0.059540 0.059566 -0.475218 -0.475230 0.371266 0.371452 0.515621 0.515616 -0.397353 -0.397512 -0.367623 -0.367626 -0.330050 -0.329890 -0.454234 -0.454333 -0.072802 -0.072757 0.132592 0.132589 0.101919 0.102746 0.102889 0.101998 0.224191 0.234319 0.234299 0.224182 0.235010 0.226657 0.226650 0.235017 0.281289 0.281294 0.270197 0.270219 0.269604 0.269600 0.305736 0.305663 0.229135 0.229173 0.317776 0.317778</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="420">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="420">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="420">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="420">1.13101 0.86126 1.03196 0.91475 1.41302 1.10225 1.39556 0.46470 0.32549 0.48809 1.13100 0.86129 1.02825 0.91860 1.28824 1.22653 1.39799 0.42632 0.39215 0.49940 1.13100 0.86129 1.02829 0.91845 1.28781 1.22779 1.39719 0.42595 0.39258 0.49883 1.13101 0.86126 1.03198 0.91475 1.41332 1.10421 1.39327 0.46471 0.32611 0.48732 1.13254 0.85913 0.97676 0.87049 1.29359 1.03759 1.03892 0.41004 0.28249 0.30973 1.13254 0.85913 0.97674 0.87042 1.29286 1.04061 1.03667 0.40958 0.26961 0.32323 1.15918 0.83115 0.82160 0.73522 0.92991 0.97476 1.19363 0.13280 0.18758 0.47888 1.15918 0.83115 0.82163 0.73525 0.92991 0.96600 1.20233 0.13293 0.17640 0.48986 1.15986 0.83023 0.88727 0.78187 0.88591 1.05992 0.93570 -0.00229 0.28992 0.29290 1.15986 0.83023 0.88728 0.78188 0.88509 1.07083 0.92555 -0.00403 0.29306 0.29150 1.15915 0.83108 0.82515 0.75722 0.97857 1.06145 1.07878 0.14955 0.29137 0.31932 1.15915 0.83108 0.82511 0.75751 0.97858 1.04766 1.09263 0.15016 0.26236 0.34803 1.17436 0.81425 0.73434 0.62524 0.77919 0.89403 0.94629 0.06950 0.13609 0.21787 1.17436 0.81425 0.73435 0.62522 0.77835 0.89194 0.94925 0.06914 0.13228 0.22205 1.17447 0.81390 0.78217 0.30362 0.91977 0.83685 0.78757 -0.04815 0.11602 0.18976 1.17447 0.81390 0.78218 0.30362 0.92035 0.83767 0.78616 -0.04860 0.11148 0.19488 1.17436 0.81419 0.73694 0.64709 0.83189 0.85943 0.93659 0.11428 0.12716 0.23542 1.17436 0.81419 0.73694 0.64710 0.83266 0.85253 0.94269 0.11450 0.12220 0.24012 1.17433 0.81390 0.75565 0.44470 0.89630 0.87264 0.84485 -0.09006 -0.08737 -0.00684 1.17433 0.81390 0.75564 0.44475 0.89637 0.88447 0.83299 -0.09074 -0.13299 0.03926 1.17439 0.81410 0.76678 0.30387 0.80048 0.90080 0.86862 -0.11280 -0.05812 0.03089 1.17439 0.81410 0.76679 0.30377 0.80071 0.91369 0.85554 -0.11318 -0.09436 0.06750 1.17439 0.81394 0.75344 0.59395 0.93115 0.86159 0.81418 0.08138 0.17402 0.18005 1.17439 0.81395 0.75343 0.59391 0.93159 0.87945 0.79585 0.08176 0.16665 0.18699 1.17437 0.81403 0.74988 0.55272 0.91773 0.86161 0.83606 0.07806 0.17788 0.19564 1.17437 0.81403 0.74988 0.55263 0.91783 0.87659 0.82104 0.07724 0.16782 0.20658 1.17435 0.81404 0.75033 0.56793 0.92440 0.86420 0.83838 0.02986 0.17244 0.20699 1.17435 0.81404 0.75034 0.56771 0.92403 0.88069 0.82219 0.02902 0.16589 0.21477 1.17433 0.81408 0.74546 0.56582 0.92638 0.86417 0.83926 0.16191 0.17708 0.19881 1.17433 0.81408 0.74546 0.56599 0.92671 0.87407 0.82904 0.16237 0.16408 0.21144 1.17427 0.81388 0.74436 0.50519 0.91439 0.89458 0.82148 0.00939 -0.16588 0.27629 1.17427 0.81388 0.74434 0.50569 0.91429 0.89417 0.82174 0.00904 -0.16266 0.27238 1.17445 0.81401 0.78149 0.25985 0.87541 0.82530 0.80770 0.09537 0.10473 0.11007 1.17445 0.81401 0.78150 0.25937 0.87536 0.83198 0.80098 0.09551 0.09321 0.12211 1.17438 0.81387 0.76696 0.34124 0.92747 0.72661 0.86746 0.09705 0.03624 0.18058 1.17439 0.81386 0.76596 0.35962 0.83670 0.80186 0.88352 0.05044 0.00000 0.20320 1.17439 0.81386 0.76597 0.35924 0.83675 0.80242 0.88310 0.05079 0.00178 0.20140 1.17438 0.81387 0.76698 0.34139 0.92749 0.72672 0.86718 0.09733 0.03598 0.18079 0.51540 0.26305 0.51599 0.25452 0.51599 0.25454 0.51540 0.26306 0.51338 0.25525 0.51424 0.25484 0.51424 0.25486 0.51337 0.25528 0.49652 0.21264 0.49652 0.21265 0.50902 0.20917 0.50902 0.20930 0.51654 0.25452 0.51655 0.25445 0.50586 0.18750 0.50588 0.18756 0.51498 0.25960 0.51499 0.25961 0.49215 0.17255 0.49210 0.17235</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">F F F F O O N N 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 C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.128089 -0.169748 -0.169188 -0.127953 -0.211281 -0.211400 -0.444707 -0.444633 -0.121294 -0.121261 -0.451634 -0.452270 -0.391156 -0.391185 0.124029 0.123885 -0.477363 -0.477293 0.381904 0.382021 0.510994 0.511054 -0.378098 -0.377982 -0.357969 -0.358020 -0.342910 -0.343035 -0.467294 -0.467571 0.012055 0.012873 0.151645 0.151527 0.068126 0.110461 0.110292 0.067891 0.221553 0.229489 0.229472 0.221539 0.231371 0.230922 0.230907 0.231350 0.290842 0.290835 0.281809 0.281684 0.228947 0.228993 0.306640 0.306561 0.225417 0.225400 0.335300 0.335547</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.97800699e-02 9.93976686e-02 2.05203515e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0503 0.2526 5.2158</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2221</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.7110 -226.9805 -220.5266</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">69.7752 -3.2531 0.2077</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">52.0284 -29.2411 -22.7872 69.7752 -3.2531 0.2077</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.0149 12.3798 -28.3304 3.2061 13.1241 185.8768 -4.2306 -0.0197 19.8880 47.6256</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-45798.7730 -2006.1768 -992.9840 5381.3319 -269.4296 337.9567 20.0101 -29.5989 14.7550 -10553.9870 -10616.0458 -473.2708 -2.2607 -16.6271 68.5529</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1878.8284437</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.574E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.161E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">38.6818247,-21.7400694,-16.9417552,51.8761409,-2.4185819,0.1544052</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H20F4N6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0197801 0.0993977 2.0520351</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-0.82291121"
                        y3="2.60745761"
                        z3="-0.63682338">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013332 -0.000008907 0.000007324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000040332 -0.000039984 0.000003522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010398 -0.000053760 0.000001533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006828 -0.000015793 -0.000001586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005330 -0.000023062 -0.000000939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000037804 0.000025743 0.000010920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002928 -0.000008363 0.000012415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001201 -0.000012853 -0.000020156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004876 -0.000006461 0.000042390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000032382 -0.000015583 0.000006122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000037797 -0.000021361 -0.000000867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000023269 0.000001420 0.000014148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000026848 -0.000017268 -0.000018833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017955 0.000007805 -0.000025486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000033633 0.000010357 -0.000060690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016313 0.000030488 0.000011687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014537 0.000017844 0.000008737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000032648 -0.000030666 0.000014590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007262 -0.000012668 0.000020064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013508 0.000062822 0.000057177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000059460 0.000026681 -0.000018157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000035869 0.000007629 -0.000018854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006912 -0.000005827 0.000013734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000030243 -0.000028580 -0.000026932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001892 0.000011294 -0.000010263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000035886 -0.000048894 -0.000028369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000032517 -0.000007048 0.000000530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000036610 -0.000002340 0.000011274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000034407 -0.000000405 -0.000008697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002210 -0.000023764 -0.000004503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000031703 -0.000007319 -0.000031279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000011400 0.000035140 -0.000006264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000039311 0.000053637 0.000028436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000044136 -0.000032023 -0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000040907 -0.000009630 -0.000014488</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H20F4N6O2/c27-19-17(25(37)35-15-5-1-13(2-6-15)23-31-9-10-32-23)20(28)22(30)18(21(19)29)26(38)36-16-7-3-14(4-8-16)24-33-11-12-34-24/h1-8,31,33,35-36H,9-12H2">
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      </module>
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262435</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
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               <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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                      id="zmat"
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                        id="a15"
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                        z3="0.54126"/>
                  <atom elementType="C"
                        id="a18"
                        x3="11.63063"
                        y3="-0.6843"
                        z3="0.61483"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-8.00125"
                        y3="-0.01991"
                        z3="0.44411"/>
                  <atom elementType="C"
                        id="a20"
                        x3="8.00115"
                        y3="0.04356"
                        z3="0.45379"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.17397"
                        y3="-0.07268"
                        z3="0.13191"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.17329"
                        y3="0.04761"
                        z3="0.1406"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-7.34244"
                        y3="0.91909"
                        z3="-0.39171"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.34865"
                        y3="-0.97262"
                        z3="-0.29175"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-7.21907"
                        y3="-0.98472"
                        z3="1.13223"/>
                  <atom elementType="C"
                        id="a26"
                        x3="7.21215"
                        y3="1.06112"
                        z3="1.05241"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.9466"
                        y3="0.90318"
                        z3="-0.55737"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.95252"
                        y3="-0.98214"
                        z3="-0.45649"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.82167"
                        y3="-1.01178"
                        z3="0.97863"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.8147"
                        y3="1.06416"
                        z3="0.89812"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.42463"
                        y3="0.24656"
                        z3="-0.60188"/>
                  <atom elementType="C"
                        id="a32"
                        x3="1.42689"
                        y3="-0.34864"
                        z3="-0.57009"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.89993"
                        y3="0.5946"
                        z3="-0.75241"/>
                  <atom elementType="C"
                        id="a34"
                        x3="2.90315"
                        y3="-0.70737"
                        z3="-0.68188"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-0.44904"
                        y3="1.27185"
                        z3="-0.62625"/>
                  <atom elementType="C"
                        id="a36"
                        x3="0.92496"
                        y3="0.97172"
                        z3="-0.60836"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-0.9233"
                        y3="-1.07223"
                        z3="-0.52831"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.45088"
                        y3="-1.37257"
                        z3="-0.51467"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-12.11319"
                        y3="-1.41683"
                        z3="0.25701"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-12.18136"
                        y3="-0.88525"
                        z3="1.97147"/>
                  <atom elementType="H"
                        id="a41"
                        x3="12.17552"
                        y3="1.07982"
                        z3="1.88772"/>
                  <atom elementType="H"
                        id="a42"
                        x3="12.1003"
                        y3="1.45113"
                        z3="0.1318"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-11.9597"
                        y3="1.42908"
                        z3="1.34774"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-12.26971"
                        y3="0.93009"
                        z3="-0.33599"/>
                  <atom elementType="H"
                        id="a45"
                        x3="12.27698"
                        y3="-0.93911"
                        z3="-0.24308"/>
                  <atom elementType="H"
                        id="a46"
                        x3="11.97202"
                        y3="-1.28387"
                        z3="1.47986"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.83779"
                        y3="-1.98159"
                        z3="1.18383"/>
                  <atom elementType="H"
                        id="a48"
                        x3="9.82173"
                        y3="2.07937"
                        z3="1.00852"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.95513"
                        y3="1.66457"
                        z3="-0.90777"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.96627"
                        y3="-1.75756"
                        z3="-0.7389"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.69137"
                        y3="-1.6973"
                        z3="1.8173"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.67944"
                        y3="1.83643"
                        z3="1.66934"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.45064"
                        y3="1.62404"
                        z3="-1.20861"/>
                  <atom elementType="H"
                        id="a54"
                        x3="5.46138"
                        y3="-1.76375"
                        z3="-1.03756"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.22957"
                        y3="-1.76021"
                        z3="1.52063"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.2174"
                        y3="1.85443"
                        z3="1.3706"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-3.33034"
                        y3="-0.91832"
                        z3="0.57987"/>
                  <atom elementType="H"
                        id="a58"
                        x3="3.32613"
                        y3="0.92305"
                        z3="0.50651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a38" order="S"/>
                  <bond atomRefs2="a5 a33" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a47" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a48" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a58" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
                  <bond atomRefs2="a27 a53" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="C26H20F4N6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">504.3108127999996</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/C26H20F4N6O2/c27-19-17(25(37)35-15-5-1-13(2-6-15)23-31-9-10-32-23)20(28)22(30)18(21(19)29)26(38)36-16-7-3-14(4-8-16)24-33-11-12-34-24/h1-8,31,33,35-36H,9-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,26,27,29,28,30,13,17,14,18,19,20,21,22,31,32,35,37,36,38,15,16,33,34,1,3,2,4,7,9,8,10,11,12,5,6/E:(1,2,3,4)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28,29,30)(31,33)(32,34)(35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,32.2,34.2,37.1,38.1/rA:58FFFFO1O1NNN2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s8;s7s9;s8s10;s9s13;s10s14;s15;s16;s11;s12;s19;s20;s19;s20;s21s23;s22s24;s21s25;s22s26;;;s5s11s31;s6s12s32;s1s31;s2s32s35;s3s31;s4s32s37;s13;s13;s14;s14;s17;s17;s18;s18;s7;s8;s23;s24;s25;s26;s27;s28;s29;s30;s11;s12;/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-10226.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=000262435-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262435</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">19 19 19 19 16 16 14 14 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 1 1 1 0 0 2 2 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000078 0.000024 0.037147 0.012219</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.198318e-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">3624.4007759129</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">992</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">135</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">135</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">C26H20F4N6O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="0.821746"
                                 y3="-2.642632"
                                 z3="-0.567904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.822987"
                                 y3="-2.086309"
                                 z3="-0.571676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.823708"
                                 y3="2.117681"
                                 z3="-0.555918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.821079"
                                 y3="2.675164"
                                 z3="-0.535916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="O"
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                                 y3="1.63566"
                                 z3="-1.463787">
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                           <atom elementType="N"
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                                 x3="10.196944"
                                 y3="1.048127"
                                 z3="1.094791">
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                           <atom elementType="N"
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                                 y3="-1.096944"
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                           </atom>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.822207"
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.81564"
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                           </atom>
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                                 x3="1.425194"
                                 y3="-0.282441"
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-1.425907"
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.900326"
                                 y3="-0.636725"
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.901835"
                                 y3="0.671106"
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                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.448857"
                                 y3="-1.307243"
                                 z3="-0.605613">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-0.924928"
                                 y3="-1.005669"
                                 z3="-0.599402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.924788"
                                 y3="1.038501"
                                 z3="-0.591767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-0.449167"
                                 y3="1.34013"
                                 z3="-0.589801">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="12.114458"
                                 y3="1.403099"
                                 z3="0.187693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="12.181201"
                                 y3="0.933487"
                                 z3="1.920208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-12.177069"
                                 y3="-1.015835"
                                 z3="1.891872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-12.101063"
                                 y3="-1.450121"
                                 z3="0.150497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="11.958204"
                                 y3="-1.40162"
                                 z3="1.37999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="12.269605"
                                 y3="-0.963742"
                                 z3="-0.320404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-12.275749"
                                 y3="0.925205"
                                 z3="-0.310233">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-11.971575"
                                 y3="1.33151"
                                 z3="1.399377">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.838924"
                                 y3="2.002469"
                                 z3="1.09216">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.823493"
                                 y3="-2.048059"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.954826"
                                 y3="-1.715216"
                                 z3="-0.868111">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.964136"
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.691912"
                                 y3="1.742688"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.68142"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.450545"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.230337"
                                 y3="1.796655"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.219215"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.331048"
                                 y3="0.922828"
                                 z3="0.522749">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.326732"
                                 y3="-0.915207"
                                 z3="0.511484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a37" order="S"/>
                           <bond atomRefs2="a4 a38" order="S"/>
                           <bond atomRefs2="a5 a33" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a47" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a48" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a57" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a58" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                           <bond atomRefs2="a27 a53" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                        </bondArray>
                        <formula concise="C26H20F4N6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">504.3108127999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H20F4N6O2/c27-19-17(25(37)35-15-5-1-13(2-6-15)23-31-9-10-32-23)20(28)22(30)18(21(19)29)26(38)36-16-7-3-14(4-8-16)24-33-11-12-34-24/h1-8,31,33,35-36H,9-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,25,24,26,27,29,28,30,13,17,14,18,19,20,21,22,31,32,35,37,36,38,15,16,33,34,1,3,2,4,7,9,8,10,11,12,5,6/E:(1,2,3,4)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)(17,18)(19,20,21,22)(23,24)(25,26)(27,28,29,30)(31,33)(32,34)(35,36)(37,38)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,32.2,34.2,37.1,38.1/rA:58FFFFO1O1NNN2N2NNCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7;s8;s7s9;s8s10;s9s13;s10s14;s15;s16;s11;s12;s19;s20;s19;s20;s21s23;s22s24;s21s25;s22s26;;;s5s11s31;s6s12s32;s1s31;s2s32s35;s3s31;s4s32s37;s13;s13;s14;s14;s17;s17;s18;s18;s7;s8;s23;s24;s25;s26;s27;s28;s29;s30;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4484364 0.0209799 0.0205221</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= 36046 NPrTT= 188436 LenC2= 20198 LenP2D= 61110.</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= 420 RedAO= T EigKep= 1.65D-04 NBF= 420</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420</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= 327 328 328 328 328 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">-1878.26868424906</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1876.06153855700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.207145692060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.84512902509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.783590468091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.53428001231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.689150987218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.71345190400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179171891694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.81578631914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102334415143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82231646479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006530145643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82744017226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005123707469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82804247024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000602297988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82819700181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154531567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82828843363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091431824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82830007247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011638836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82841664400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116571527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82843568062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019036626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82841036759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025313030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844225552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031887930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844337129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001115762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844338435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844338580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844338601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.82844338592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000095</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">-1878.82844339</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.870158507290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.164520579624e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.271818069656e+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=      553594 IEndB=      553594 NGot=   939524096 MDV=   939163963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939163963 LenY=   938987122</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= 939523092 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= 450000000 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= 3.85D-14 1.00D-09 XBig12= 2.06D+03 2.17D+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= 3.85D-14 1.00D-09 XBig12= 4.09D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 2.12D+00 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 2.07D-03 6.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 9.49D-07 7.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 1.21D-10 7.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 4.24D-14 1.83D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 9.25D-17 1.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 874 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 432.56 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">818.339 -6.175 286.729 0.136 0.553 192.600</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1137.924 -41.450 707.334 0.099 2.257 377.656</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">PT11426.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 15:43:19 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="135">-24.32949 -24.32934 -24.31640 -24.31631 -18.76791 -18.76774 -14.07077 -14.07054 -14.01802 -14.01796 -13.97382 -13.97378 -10.04904 -10.04899 -10.04813 -10.04812 -10.04476 -10.04466 -9.98987 -9.98980 -9.97341 -9.97331 -9.96807 -9.96801 -9.93971 -9.93966 -9.92946 -9.92939 -9.92781 -9.92770 -9.92632 -9.92623 -9.92251 -9.92247 -9.91406 -9.91402 -9.91372 -9.91369 -1.16384 -1.16308 -1.14770 -1.14735 -0.98372 -0.98347 -0.90023 -0.90017 -0.89179 -0.89155 -0.85928 -0.79415 -0.79182 -0.78072 -0.78052 -0.76869 -0.73786 -0.72200 -0.71516 -0.69322 -0.69315 -0.68204 -0.67088 -0.65317 -0.61666 -0.61318 -0.60161 -0.58349 -0.58149 -0.56577 -0.56481 -0.55754 -0.54946 -0.54174 -0.53204 -0.52861 -0.52205 -0.52048 -0.50922 -0.50437 -0.50001 -0.49736 -0.49386 -0.47779 -0.47617 -0.47217 -0.45608 -0.44394 -0.43291 -0.43285 -0.42199 -0.41959 -0.41952 -0.41661 -0.41632 -0.41023 -0.40541 -0.40372 -0.39453 -0.39379 -0.39286 -0.39163 -0.38671 -0.38559 -0.38239 -0.37339 -0.36978 -0.36683 -0.36292 -0.35726 -0.35597 -0.35394 -0.35098 -0.35062 -0.34162 -0.34153 -0.33723 -0.33053 -0.32923 -0.31970 -0.31697 -0.31656 -0.31596 -0.28372 -0.27723 -0.27593 -0.25912 -0.24220 -0.24212 -0.23683 -0.23512 -0.21459 -0.21340 -0.21068 -0.21062 -0.17970 -0.17955</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="285">-0.12691 -0.08466 -0.08358 -0.06926 -0.05457 -0.05177 -0.05163 -0.04488 -0.02358 -0.01063 0.02121 0.02353 0.02927 0.04832 0.04841 0.04888 0.05506 0.06220 0.08415 0.08536 0.09024 0.09045 0.09756 0.09795 0.10203 0.10294 0.10565 0.10673 0.10973 0.12656 0.13722 0.14156 0.14293 0.14414 0.14550 0.14813 0.14983 0.15337 0.15373 0.16615 0.16657 0.17341 0.17374 0.18395 0.18468 0.20231 0.20302 0.20467 0.20705 0.20717 0.21197 0.21259 0.21303 0.22223 0.22735 0.23286 0.23666 0.23741 0.23781 0.23810 0.24358 0.24883 0.25321 0.25580 0.25739 0.25854 0.26474 0.26480 0.27140 0.27346 0.27974 0.28197 0.28292 0.28642 0.28724 0.28797 0.29829 0.30385 0.30425 0.30966 0.31466 0.31979 0.32538 0.32829 0.32867 0.33333 0.33702 0.33716 0.34255 0.34846 0.34889 0.34990 0.35142 0.35230 0.35596 0.35712 0.35884 0.36245 0.36292 0.36910 0.37089 0.37454 0.37477 0.37807 0.38255 0.38850 0.39164 0.39639 0.39898 0.40456 0.40661 0.40862 0.41293 0.41852 0.42065 0.42173 0.42940 0.43725 0.44545 0.45020 0.46145 0.46288 0.46697 0.46724 0.47338 0.47634 0.48415 0.48528 0.50001 0.50043 0.50470 0.50496 0.51389 0.51764 0.53111 0.53317 0.53337 0.53737 0.53998 0.54622 0.55141 0.56857 0.58428 0.58522 0.59403 0.59779 0.60153 0.61008 0.61192 0.62432 0.63239 0.64183 0.64597 0.65288 0.65812 0.66458 0.67026 0.68129 0.69562 0.71783 0.71852 0.72742 0.72815 0.74334 0.75275 0.75684 0.76461 0.78531 0.79729 0.80336 0.81667 0.82694 0.82896 0.84413 0.85299 0.86307 0.86871 0.87116 0.88099 0.89455 0.90250 0.90461 0.90866 0.91347 0.91750 0.92550 0.92555 0.93522 0.94557 0.94699 0.94775 0.95115 0.95331 0.96251 0.96639 0.97347 0.97925 0.98790 1.00907 1.01807 1.02184 1.02768 1.03270 1.03317 1.04251 1.04364 1.05129 1.05269 1.05546 1.05752 1.06293 1.07976 1.08903 1.12216 1.13152 1.15439 1.16101 1.16438 1.16631 1.16825 1.17655 1.18006 1.19350 1.19935 1.20469 1.21290 1.28080 1.28162 1.29785 1.31911 1.32236 1.35309 1.35381 1.38693 1.38897 1.41372 1.42498 1.46847 1.46926 1.58009 1.58054 1.68696 1.70471 1.82598 1.90024 1.90716 1.98747 22.20369 22.28817 22.29535 22.45474 22.48247 22.48529 22.51284 22.51567 22.52235 22.52240 22.56122 22.56316 22.56362 22.58965 22.59013 22.60030 22.61111 22.61119 22.61358 22.68013 22.68054 22.71702 22.71835 22.72241 22.77548 22.77649 31.47828 31.47891 31.48056 31.48096 31.59175 31.59181 41.53258 41.53706 52.91500 52.94153 52.95149 52.98594</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">F F F F O O N N 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 C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.128087 -0.169754 -0.169189 -0.127954 -0.211268 -0.211397 -0.444688 -0.444642 -0.121294 -0.121252 -0.451607 -0.452264 -0.391152 -0.391189 0.124003 0.123892 -0.477338 -0.477296 0.381903 0.382001 0.511006 0.511074 -0.378098 -0.377972 -0.357982 -0.358003 -0.342911 -0.343056 -0.467303 -0.467563 0.012083 0.012835 0.151571 0.151546 0.068130 0.110509 0.110276 0.067880 0.221555 0.229487 0.229474 0.221536 0.231362 0.230912 0.230912 0.231348 0.290846 0.290832 0.281806 0.281678 0.228953 0.228983 0.306647 0.306555 0.225421 0.225402 0.335299 0.335539</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">F F F F O O N N 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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.128087 -0.169754 -0.169189 -0.127954 -0.211268 -0.211397 -0.153842 -0.153810 -0.121294 -0.121252 -0.116308 -0.116725 0.059891 0.059821 0.124003 0.123892 -0.015064 -0.015035 0.381903 0.382001 0.511006 0.511074 -0.096291 -0.096294 -0.129030 -0.129019 -0.036264 -0.036501 -0.241882 -0.242161 0.012083 0.012835 0.151571 0.151546 0.068130 0.110509 0.110276 0.067880</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.85147224e-02 -2.55828272e-02 2.05434090e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.18339489e+02 -6.17465157e+00 2.86729156e+02 1.35795453e-01 5.53212624e-01 1.92600166e+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">-3.0270 -1.4809 -0.0015 0.0010 0.0012 3.2091 8.5817 14.6981 19.2898</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">8.5784 14.4452 19.2115 24.7779 31.9442 35.1253 46.8449 48.2147 61.5736 67.8581 82.8736 94.0253 95.6395 102.2461 108.3419 117.1341 130.6958 131.9575 143.4475 144.4693 173.2059 177.3215 187.0461 216.4610 218.3112 226.8495 289.9728 293.0606 299.5463 302.3404 309.9379 338.6643 342.6635 359.1498 359.3101 370.0353 386.9318 392.4534 396.7394 403.6704 412.6840 413.1042 423.6489 449.5823 451.5300 469.5113 475.7115 514.1928 521.1018 561.5520 606.4353 617.6156 629.8626 632.4631 649.6855 650.9128 652.5933 654.1465 659.2091 675.0529 717.8365 719.6876 726.0127 726.3779 745.9636 746.5082 765.8357 785.9299 804.6408 826.9605 827.8343 831.0967 831.3257 831.4422 849.2837 881.6142 881.9217 883.5222 883.6122 893.9263 924.7101 938.4236 938.5013 945.4882 945.9736 948.2999 948.3348 991.8125 1006.4223 1007.0387 1010.2501 1010.4074 1027.6798 1027.9957 1052.0022 1078.4041 1078.5124 1097.9315 1098.4055 1123.7361 1130.3651 1137.3545 1167.0332 1167.2416 1193.0213 1195.8147 1196.4001 1209.5003 1209.5720 1245.6109 1262.5566 1264.1921 1264.4076 1265.6489 1278.8265 1279.0036 1310.4485 1310.6567 1325.9981 1326.8989 1331.5615 1363.1519 1367.5199 1368.2423 1403.2873 1415.7968 1416.6691 1426.7589 1435.6519 1436.5250 1465.9407 1466.3144 1498.8754 1499.2709 1503.8327 1504.5367 1517.7793 1519.3218 1554.3171 1570.1683 1570.7973 1596.8404 1597.3499 1614.7822 1617.1358 1621.7242 1626.5593 1630.2767 2966.8478 2966.8756 2996.8108 2996.9065 3038.5811 3038.7693 3061.3787 3061.5440 3116.0277 3116.0436 3148.2064 3148.5680 3164.1705 3164.4377 3201.1647 3201.2824 3517.7394 3517.8102 3577.4908 3577.6021</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">7.3249 6.8884 4.0306 5.3491 6.8278 7.0372 4.8812 4.9485 4.7708 4.4016 6.0416 5.8544 6.3153 6.0954 6.6009 13.8001 3.1030 2.7400 3.8666 4.0634 9.0278 8.0534 7.1342 8.9441 4.7610 5.2856 15.5441 13.5409 14.9622 9.1651 8.1465 6.9790 6.1023 4.7068 4.9257 5.6108 11.7700 1.8537 1.6850 4.4992 2.7151 2.6735 12.4864 3.8532 3.3461 7.0476 12.8548 3.1524 2.8197 7.2595 7.7162 7.6042 6.8409 6.7441 2.3377 3.7465 2.2190 8.4446 1.3413 3.7672 9.5511 9.0647 3.7772 3.8801 4.1354 4.1019 8.9456 9.9685 10.7920 1.5149 1.4472 1.4124 5.2146 1.4171 6.0863 2.8862 2.9288 1.9871 1.9399 8.7174 12.4226 3.3981 3.3736 4.0245 4.1536 1.5619 1.5666 9.3978 2.8544 2.7562 1.4042 1.4094 3.3940 3.3656 12.8389 1.6578 1.6577 2.8727 2.7485 2.1498 1.4338 2.2352 1.1383 1.1385 3.1414 1.1286 1.2691 1.1023 1.1015 6.9885 2.1915 1.2600 1.2598 2.2055 1.6261 1.6284 1.3643 1.3659 2.0215 1.7568 5.7332 9.8890 5.1485 4.7282 11.7031 4.0028 3.7965 9.4634 2.4162 2.4102 1.1308 1.1314 1.4313 1.3929 1.6801 1.6473 2.5535 2.5566 11.4575 5.3782 5.2098 6.1965 5.8491 7.8320 4.5070 5.4468 6.4538 7.1792 1.0646 1.0646 1.0654 1.0654 1.0967 1.0967 1.1042 1.1042 1.0886 1.0886 1.0951 1.0951 1.0914 1.0914 1.0950 1.0950 1.0768 1.0768 1.0788 1.0788</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0003 0.0008 0.0009 0.0019 0.0041 0.0051 0.0063 0.0068 0.0107 0.0119 0.0244 0.0305 0.0340 0.0375 0.0457 0.1116 0.0312 0.0281 0.0469 0.0500 0.1596 0.1492 0.1471 0.2469 0.1337 0.1603 0.7701 0.6852 0.7910 0.4936 0.4611 0.4716 0.4222 0.3577 0.3747 0.4526 1.0382 0.1682 0.1563 0.4320 0.2724 0.2688 1.3204 0.4589 0.4019 0.9153 1.7140 0.4911 0.4511 1.3488 1.6719 1.7090 1.5990 1.5894 0.5814 0.9352 0.5568 2.1290 0.3434 1.0115 2.8997 2.7663 1.1730 1.2062 1.3558 1.3468 3.0912 3.6278 4.1168 0.6104 0.5843 0.5748 2.1233 0.5772 2.5865 1.3217 1.3421 0.9139 0.8924 4.1043 6.2585 1.7631 1.7507 2.1197 2.1899 0.8275 0.8301 5.4467 1.7034 1.6468 0.8444 0.8477 2.1119 2.0955 8.3717 1.1359 1.1361 2.0403 1.9538 1.5995 1.0794 1.7035 0.9134 0.9139 2.6343 0.9508 1.0703 0.9501 0.9495 6.3885 2.0583 1.1865 1.1866 2.0815 1.5669 1.5694 1.3804 1.3825 2.0942 1.8224 5.9892 10.8266 5.6728 5.2152 13.5783 4.7273 4.4892 11.3500 2.9341 2.9305 1.4318 1.4332 1.8945 1.8448 2.2386 2.1970 3.4658 3.4770 16.3088 7.8123 7.5737 9.3094 8.7930 12.0323 6.9443 8.4401 10.0602 11.2422 5.5212 5.5213 5.6373 5.6377 5.9658 5.9665 6.0975 6.0980 6.2275 6.2275 6.3951 6.3961 6.4380 6.4391 6.6110 6.6116 7.8506 7.8510 8.1350 8.1355</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">0.2758 0.8949 9.4202 0.3000 0.2648 0.1556 0.1569 0.9870 0.7182 0.3475 7.2416 6.7730 3.1017 0.0607 4.0717 1.2170 0.5904 1.1790 1.5861 2.7111 7.1827 0.0312 15.3666 0.0146 0.0695 10.2223 0.0458 6.2865 0.4995 1.5974 24.1485 6.5754 22.8375 20.0868 27.0283 12.3728 0.0734 11.7243 152.1924 8.0477 23.8712 3.2207 3.2677 13.8109 30.0133 2.7716 1.6682 27.4443 12.0376 2.8597 0.3035 30.9684 1.9598 11.1510 3.4425 16.3240 17.9887 2.7284 69.5440 13.3153 1.0396 80.9997 5.0517 0.6778 7.5075 2.5654 15.9783 0.5275 5.6536 28.9988 55.4019 0.5527 4.3583 0.9913 3.1517 9.9216 15.0781 32.7018 46.3916 20.9219 144.4027 2.3098 3.9817 7.7927 37.2179 2.4475 6.3484 0.4042 19.1775 0.6153 0.0879 0.1296 13.7186 1.0648 2.7241 0.5687 0.3615 68.2578 7.7400 84.4794 4.1458 2.0471 5.7639 5.7509 0.2166 21.8415 1.1654 0.5748 0.5630 203.2281 1.5054 28.0235 14.5529 178.2031 31.6118 93.6067 7.9064 23.4751 1.7073 70.1898 0.3467 17.8655 224.2117 18.8278 130.3898 47.8173 1.5123 113.9002 627.1204 40.7517 0.4216 0.3827 3.5812 11.2520 279.2558 26.8316 505.0207 9.3208 24.8683 146.9521 4.1703 173.7355 41.7253 71.2977 175.9815 31.3404 23.3039 14.4311 184.7401 7.3503 93.3982 52.6975 51.9025 45.8093 47.8260 50.0466 36.3508 1.7062 15.5914 15.1601 0.1374 0.1518 2.9576 2.9191 27.4272 12.0913 10.7470 10.7825</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="58">9 9 9 9 8 8 7 7 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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