<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000285223</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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>
                  <atom elementType="S"
                        id="a1"
                        x3="-8.71227"
                        y3="0.12201"
                        z3="0.04331"/>
                  <atom elementType="S"
                        id="a2"
                        x3="8.71218"
                        y3="0.12755"
                        z3="-0.04589"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-9.10617"
                        y3="-1.29391"
                        z3="0.62842"/>
                  <atom elementType="F"
                        id="a4"
                        x3="9.10711"
                        y3="-1.29884"
                        z3="-0.60422"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.88231"
                        y3="0.12138"
                        z3="0.65511"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.88223"
                        y3="0.1113"
                        z3="-0.65768"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.11351"
                        y3="-0.76955"
                        z3="-1.31001"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.11402"
                        y3="-0.74378"
                        z3="1.32352"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-9.11817"
                        y3="0.04053"
                        z3="-1.32682"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-9.28693"
                        y3="1.03994"
                        z3="0.9796"/>
                  <atom elementType="O"
                        id="a11"
                        x3="9.11808"
                        y3="0.07216"
                        z3="1.32554"/>
                  <atom elementType="O"
                        id="a12"
                        x3="9.28621"
                        y3="1.02811"
                        z3="-0.99927"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.58204"
                        y3="-0.10765"
                        z3="0.49388"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.58213"
                        y3="-0.11652"
                        z3="-0.49235"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.24726"
                        y3="0.07031"
                        z3="0.39662"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.24721"
                        y3="0.06601"
                        z3="-0.39829"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-7.00269"
                        y3="0.09848"
                        z3="0.17959"/>
                  <atom elementType="C"
                        id="a18"
                        x3="7.00262"
                        y3="0.10022"
                        z3="-0.18175"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.88465"
                        y3="-0.31943"
                        z3="-0.22353"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.88487"
                        y3="-0.31399"
                        z3="0.2289"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.83001"
                        y3="-0.4119"
                        z3="-0.77861"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.83027"
                        y3="-0.39386"
                        z3="0.78572"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.00641"
                        y3="0.57329"
                        z3="1.4710"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.00604"
                        y3="0.54948"
                        z3="-1.48181"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.22258"
                        y3="-0.3911"
                        z3="-0.87515"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.22282"
                        y3="-0.37024"
                        z3="0.88189"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.39107"
                        y3="0.58231"
                        z3="1.34796"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.39068"
                        y3="0.5618"
                        z3="-1.35892"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.45776"
                        y3="-0.90657"
                        z3="1.26971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6081"
                        y3="0.83919"
                        z3="1.08348"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.45837"
                        y3="-0.92991"
                        z3="-1.25307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.60758"
                        y3="0.81913"
                        z3="-1.09959"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.22075"
                        y3="-0.79466"
                        z3="-1.60309"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.22126"
                        y3="-0.76168"
                        z3="1.61714"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.50723"
                        y3="0.9419"
                        z3="2.36644"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.50662"
                        y3="0.90101"
                        z3="-2.38397"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.70277"
                        y3="-0.75743"
                        z3="-1.79291"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.70324"
                        y3="-0.71907"
                        z3="1.80632"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.00647"
                        y3="0.97703"
                        z3="2.16768"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.00583"
                        y3="0.94166"
                        z3="-2.18583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
               </bondArray>
               <formula concise="C16H12F2O8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.2932063999998</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/C16H12F2O8S2/c17-27(21,22)13-5-1-11(2-6-13)25-15(19)9-10-16(20)26-12-3-7-14(8-4-12)28(18,23)24/h1-8H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,22,24,25,27,26,28,13,14,15,16,17,18,19,20,3,4,7,8,9,10,11,12,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:40SSFFOOO1O1O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;s1;s1;s2;s2;;s13;s5;s6;s1;s2;s5s7s13;s6s8s14;s15;s16;s15;s16;s17s21;s18s22;s17s23;s18s24;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27931.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=000285223.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>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000285223</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 32 19 19 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 1 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 2 2 5 5 6 6 7 8 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 23 24 24 25 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 9 10 17 4 11 12 18 15 19 16 20 19 20 14 19 29 30 20 31 32 21 23 22 24 25 27 26 28 25 33 26 34 27 35 28 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.5819 1.4313 1.4316 1.7152 1.5819 1.4313 1.4316 1.7152 1.3901 1.4006 1.3901 1.4006 1.1981 1.1981 1.5258 1.5021 1.1205 1.1157 1.5021 1.1205 1.1157 1.3976 1.4084 1.3976 1.4084 1.4003 1.4047 1.4003 1.4047 1.3961 1.0943 1.3961 1.0943 1.3901 1.0894 1.3901 1.0894 1.0987 1.0987 1.0984 1.0984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 3 3 9 9 10 4 4 4 11 11 12 15 16 14 14 14 19 19 29 13 13 13 20 20 31 5 5 21 6 6 22 1 1 25 2 2 26 5 5 7 6 6 8 15 15 25 16 16 26 15 15 27 16 16 28 17 17 21 18 18 22 17 17 23 18 18 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 2 2 2 2 2 2 5 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 10 17 10 17 17 11 12 18 12 18 18 19 20 19 29 30 29 30 30 20 31 32 31 32 32 21 23 23 22 24 24 25 27 27 26 28 28 7 13 13 8 14 14 25 33 33 26 34 34 27 35 35 28 36 36 21 37 37 22 38 38 23 39 39 24 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">103.4445 103.4187 101.9189 123.2798 110.9736 110.9122 103.4441 103.4192 101.9188 123.2798 110.9738 110.912 124.8338 124.8342 110.6176 111.024 111.3662 109.0469 110.5966 103.9909 110.6174 111.024 111.3662 109.0463 110.5972 103.991 125.3408 111.9805 122.6784 125.3403 111.981 122.6784 120.0167 119.6927 120.2884 120.0169 119.6925 120.2885 123.4403 105.886 130.6723 123.4404 105.886 130.6722 117.9648 121.4725 120.5627 117.9648 121.4724 120.5627 118.1445 120.0561 121.7994 118.1444 120.0562 121.7994 120.5869 120.1521 119.2596 120.5868 120.1523 119.2596 120.336 120.036 119.6266 120.336 120.0358 119.6268</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">3 3 9 9 10 10 4 4 11 11 12 12 19 19 15 15 20 20 16 16 19 19 19 29 29 29 30 30 30 14 14 29 29 30 30 13 13 31 31 32 32 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 1 1 27 27 1 1 25 25 2 2 28 28 2 2 26 26 15 15 33 33 16 16 34 34 15 15 35 35 16 16 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">17 17 17 17 17 17 18 18 18 18 18 18 15 15 19 19 16 16 20 20 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">25 27 25 27 25 27 26 28 26 28 26 28 21 23 7 13 22 24 8 14 20 31 32 20 31 32 20 31 32 5 7 5 7 5 7 6 8 6 8 6 8 25 33 25 33 27 35 27 35 26 34 26 34 28 36 28 36 21 37 21 37 23 39 23 39 22 38 22 38 24 40 24 40 17 37 17 37 18 38 18 38 17 39 17 39 18 40 18 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">90.0722 -90.4563 -19.5247 159.9468 -160.3822 19.0893 90.0588 -90.4697 -19.5377 159.9339 -160.3951 19.0764 -0.7574 179.4323 1.3404 -178.2715 -0.7681 179.4228 1.3449 -178.2674 -163.2613 -42.0544 73.3173 -42.0536 79.1532 -165.4751 73.318 -165.4752 -50.1035 -161.6501 18.7768 75.9788 -103.5942 -37.7858 142.6411 -161.6327 18.7939 75.9968 -103.5767 -37.768 142.6585 -179.9734 -0.045 -0.1823 179.7461 179.995 0.0307 0.1788 -179.7855 -179.9709 -0.0425 -0.1811 179.7473 179.9932 0.0292 0.1781 -179.7859 179.7999 0.2276 0.3316 -179.2407 -179.8048 -0.2359 -0.3347 179.2342 179.7999 0.2281 0.3315 -179.2402 -179.8042 -0.2358 -0.3341 179.2343 -0.0756 179.5005 179.9953 -0.4286 -0.0764 179.4991 179.9945 -0.43 0.0829 -179.4878 -179.9535 0.4758 0.0827 -179.4875 -179.954 0.4759</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 20100 NPrTT= 103000 LenC2= 12490 LenP2D= 38510.</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= 320 RedAO= T EigKep= 6.02D-04 NBF= 320</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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 14 out of a maximum of 208</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00143 0.00445 0.00738 0.01127 0.01492 0.01669 0.01675 0.01782 0.01823 0.01849 0.01850 0.02019 0.02026 0.02031 0.02036 0.02080 0.02095 0.02101 0.02102 0.02111 0.02119 0.02126 0.02131 0.02132 0.02150 0.02152 0.02248 0.03874 0.03932 0.04582 0.04664 0.05362 0.05426 0.09401 0.09427 0.09886 0.10465 0.13004 0.13167 0.13778 0.13993 0.14084 0.15970 0.15999 0.15999 0.15999 0.16000 0.16017 0.16026 0.16098 0.21483 0.21890 0.22003 0.22009 0.22746 0.23018 0.23739 0.24017 0.24746 0.24974 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25012 0.25023 0.25040 0.25311 0.26166 0.27060 0.30399 0.31439 0.31521 0.31860 0.31977 0.32013 0.32142 0.33615 0.33831 0.33848 0.33860 0.34029 0.34124 0.34207 0.34603 0.34877 0.34944 0.40271 0.40739 0.41678 0.41806 0.43207 0.43364 0.44851 0.44862 0.45369 0.45601 0.45916 0.45955 0.46332 0.46405 0.46935 0.48051 0.53407 0.54889 0.62890 0.70832 0.95647 1.04652 1.04738 1.04794 1.05803</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11026987D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00105189 0.00000084</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000062 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">3.51079 3.03540 3.03608 3.52527 3.51069 3.03534 3.03607 3.52531 2.68522 2.67843 2.68524 2.67845 2.35371 2.35372 2.90651 2.86380 2.09385 2.08571 2.86380 2.09386 2.08572 2.67925 2.67616 2.67927 2.67615 2.65118 2.65735 2.65118 2.65734 2.66750 2.05919 2.66748 2.05919 2.65726 2.06560 2.65729 2.06560 2.06809 2.06808 2.06720 2.06721 1.84961 1.84689 1.70266 2.14243 1.93346 1.93097 1.84945 1.84712 1.70282 2.14235 1.93337 1.93098 2.18670 2.18667 1.94893 1.92023 1.95552 1.88808 1.90636 1.84050 1.94890 1.92031 1.95551 1.88807 1.90638 1.84046 2.19038 1.96696 2.12583 2.19035 1.96701 2.12581 2.06155 2.05757 2.16406 2.06140 2.05773 2.16404 2.17529 1.89475 2.21298 2.17530 1.89477 2.21296 2.06908 2.11077 2.10332 2.06909 2.11075 2.10334 2.09111 2.07876 2.11330 2.09113 2.07876 2.11329 2.06724 2.11085 2.10505 2.06726 2.11083 2.10504 2.04902 2.11548 2.11863 2.04901 2.11555 2.11857 1.58924 -1.55730 -0.33621 2.80043 -2.77219 0.36445 1.58713 -1.55962 -0.33819 2.79824 -2.77398 0.36245 -0.03594 3.11217 0.03533 -3.08839 -0.03421 3.11382 0.03504 -3.08895 -2.78815 -0.69138 1.35009 -0.69138 1.40539 -2.83633 1.35009 -2.83632 -0.79485 -2.90297 0.25699 1.26468 -1.85855 -0.73026 2.42970 -2.90365 0.25602 1.26394 -1.85957 -0.73095 2.42872 3.14061 0.00398 -0.00806 3.13850 -3.14031 -0.00371 0.00753 -3.13906 3.14068 0.00388 -0.00790 3.13849 -3.14041 -0.00373 0.00734 -3.13916 3.13098 0.00060 -0.00534 -3.13572 -3.13166 -0.00095 0.00467 3.13538 3.13061 0.00028 -0.00548 -3.13581 -3.13131 -0.00073 0.00479 3.13537 0.00674 3.13716 -3.13980 -0.00937 0.00673 3.13710 -3.13963 -0.00926 -0.00554 -3.13623 3.14115 0.01046 -0.00550 -3.13606 3.14110 0.01054</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">-0.00005 -0.00004 -0.00005 0.00005 -0.00005 -0.00004 -0.00005 0.00005 0.00004 -0.00003 0.00003 -0.00004 -0.00011 -0.00011 -0.00001 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">-0.00009 0.00011 0.00011 0.00001 -0.00009 0.00011 0.00011 0.00001 0.00003 -0.00009 0.00001 -0.00010 -0.00016 -0.00016 0.00006 0.00013 -0.00001 0.00000 0.00013 -0.00001 0.00001 0.00002 0.00007 0.00001 0.00007 0.00001 0.00003 0.00001 0.00003 0.00010 -0.00003 0.00010 -0.00002 0.00009 -0.00001 0.00009 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00008 0.00004 0.00001 -0.00002 0.00004 0.00000 -0.00007 0.00004 0.00001 -0.00001 0.00004 0.00015 0.00007 0.00011 0.00008 -0.00008 0.00004 0.00002 -0.00018 0.00011 0.00008 -0.00008 0.00005 0.00001 -0.00018 -0.00001 0.00003 -0.00002 -0.00005 0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00006 0.00006 -0.00001 -0.00006 0.00006 0.00000 -0.00005 0.00006 -0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00068 0.00066 0.00065 0.00064 0.00062 0.00060 0.00057 0.00055 0.00055 0.00053 0.00052 0.00050 0.00037 0.00022 0.00008 -0.00016 0.00037 0.00023 0.00004 -0.00014 -0.00020 -0.00001 -0.00024 -0.00002 0.00017 -0.00006 -0.00025 -0.00006 -0.00028 -0.00027 -0.00052 -0.00047 -0.00072 -0.00029 -0.00053 -0.00039 -0.00057 -0.00059 -0.00077 -0.00041 -0.00059 -0.00014 -0.00014 0.00002 0.00003 0.00013 0.00011 -0.00001 -0.00003 -0.00013 -0.00013 0.00003 0.00003 0.00013 0.00011 -0.00001 -0.00003 0.00013 0.00001 0.00015 0.00003 -0.00012 -0.00004 -0.00014 -0.00006 0.00014 0.00001 0.00015 0.00003 -0.00012 -0.00004 -0.00014 -0.00006 -0.00009 0.00003 -0.00009 0.00003 -0.00009 0.00003 -0.00009 0.00003 0.00006 -0.00001 0.00009 0.00001 0.00006 -0.00001 0.00008 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="198">-0.00011 -0.00009 -0.00010 0.00003 -0.00011 -0.00009 -0.00010 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00004 -0.00004 -0.00008 0.00005 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00008 -0.00008 -0.00005 0.00002 -0.00004 0.00004 0.00007 -0.00006 -0.00004 0.00002 -0.00004 0.00004 0.00000 0.00006 -0.00001 0.00009 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00010 -0.00003 -0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00005 -0.00004 0.00000 0.00007 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00114 0.00118 0.00108 0.00112 0.00105 0.00109 0.00095 0.00099 0.00090 0.00094 0.00087 0.00091 0.00056 0.00067 0.00018 0.00011 0.00055 0.00066 0.00015 0.00010 -0.00037 -0.00033 -0.00032 -0.00034 -0.00029 -0.00028 -0.00033 -0.00028 -0.00027 -0.00058 -0.00065 -0.00067 -0.00075 -0.00063 -0.00070 -0.00070 -0.00075 -0.00080 -0.00086 -0.00076 -0.00081 -0.00003 -0.00016 -0.00014 -0.00027 -0.00003 0.00002 0.00006 0.00012 -0.00003 -0.00016 -0.00014 -0.00027 -0.00003 0.00002 0.00006 0.00012 -0.00004 0.00010 -0.00008 0.00005 -0.00004 -0.00009 0.00001 -0.00004 -0.00004 0.00010 -0.00009 0.00006 -0.00003 -0.00008 0.00001 -0.00004 0.00014 0.00001 0.00027 0.00014 0.00015 0.00000 0.00028 0.00013 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">-0.00020 0.00002 0.00001 0.00004 -0.00021 0.00002 0.00001 0.00004 0.00004 -0.00011 0.00003 -0.00011 -0.00020 -0.00020 -0.00002 0.00018 -0.00001 0.00000 0.00018 -0.00001 0.00001 0.00002 0.00006 0.00002 0.00006 0.00002 0.00003 0.00002 0.00003 0.00008 -0.00002 0.00008 -0.00002 0.00005 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00016 0.00000 0.00003 -0.00006 0.00009 0.00007 -0.00014 0.00000 0.00003 -0.00005 0.00007 0.00014 0.00013 0.00010 0.00017 -0.00010 0.00003 0.00001 -0.00021 0.00010 0.00018 -0.00011 0.00004 -0.00001 -0.00021 -0.00006 0.00004 0.00002 -0.00007 0.00005 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00010 -0.00006 -0.00004 0.00009 -0.00006 -0.00003 0.00000 -0.00004 0.00005 0.00000 -0.00005 0.00005 -0.00004 -0.00005 0.00010 -0.00005 -0.00005 0.00010 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00004 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00182 0.00185 0.00174 0.00176 0.00167 0.00169 0.00152 0.00154 0.00145 0.00148 0.00139 0.00141 0.00093 0.00088 0.00026 -0.00006 0.00093 0.00088 0.00019 -0.00004 -0.00058 -0.00034 -0.00055 -0.00036 -0.00012 -0.00034 -0.00058 -0.00034 -0.00056 -0.00085 -0.00117 -0.00114 -0.00146 -0.00091 -0.00124 -0.00108 -0.00132 -0.00139 -0.00163 -0.00117 -0.00140 -0.00017 -0.00029 -0.00011 -0.00024 0.00010 0.00013 0.00005 0.00009 -0.00016 -0.00029 -0.00011 -0.00024 0.00009 0.00013 0.00005 0.00009 0.00010 0.00011 0.00007 0.00008 -0.00016 -0.00013 -0.00013 -0.00010 0.00009 0.00012 0.00006 0.00009 -0.00015 -0.00012 -0.00012 -0.00009 0.00005 0.00004 0.00018 0.00017 0.00006 0.00003 0.00018 0.00016 0.00006 0.00004 0.00003 0.00000 0.00006 0.00003 0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">3.51059 3.03542 3.03609 3.52531 3.51048 3.03536 3.03608 3.52534 2.68526 2.67832 2.68528 2.67834 2.35350 2.35352 2.90649 2.86399 2.09384 2.08572 2.86398 2.09385 2.08573 2.67927 2.67622 2.67929 2.67621 2.65119 2.65738 2.65120 2.65738 2.66758 2.05918 2.66756 2.05917 2.65731 2.06558 2.65734 2.06558 2.06809 2.06808 2.06720 2.06720 1.84970 1.84673 1.70266 2.14246 1.93340 1.93106 1.84952 1.84698 1.70282 2.14238 1.93332 1.93105 2.18684 2.18680 1.94903 1.92040 1.95541 1.88811 1.90636 1.84029 1.94900 1.92048 1.95540 1.88811 1.90637 1.84026 2.19032 1.96700 2.12585 2.19028 1.96706 2.12583 2.06154 2.05759 2.16404 2.06140 2.05775 2.16402 2.17539 1.89470 2.21295 2.17540 1.89472 2.21293 2.06908 2.11072 2.10337 2.06909 2.11070 2.10339 2.09107 2.07870 2.11340 2.09108 2.07871 2.11339 2.06724 2.11079 2.10511 2.06725 2.11078 2.10510 2.04906 2.11545 2.11862 2.04906 2.11551 2.11856 1.59106 -1.55545 -0.33448 2.80220 -2.77053 0.36615 1.58865 -1.55808 -0.33674 2.79972 -2.77259 0.36386 -0.03501 3.11305 0.03559 -3.08845 -0.03328 3.11470 0.03523 -3.08899 -2.78873 -0.69172 1.34954 -0.69175 1.40527 -2.83667 1.34951 -2.83666 -0.79541 -2.90382 0.25581 1.26354 -1.86002 -0.73117 2.42846 -2.90473 0.25471 1.26255 -1.86120 -0.73212 2.42732 3.14044 0.00368 -0.00817 3.13826 -3.14021 -0.00358 0.00758 -3.13898 3.14052 0.00359 -0.00801 3.13824 -3.14032 -0.00360 0.00740 -3.13907 3.13108 0.00071 -0.00527 -3.13564 -3.13181 -0.00108 0.00455 3.13528 3.13070 0.00040 -0.00542 -3.13572 -3.13146 -0.00085 0.00467 3.13528 0.00679 3.13720 -3.13962 -0.00921 0.00679 3.13713 -3.13944 -0.00910 -0.00548 -3.13619 3.14118 0.01047 -0.00544 -3.13603 3.14113 0.01054</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">0.000113 0.000018 0.005992 0.001052</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">-2.001161e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 2 2 5 5 6 6 7 8 13 13 13 13 14 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 23 24 24 25 26 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 9 10 17 4 11 12 18 15 19 16 20 19 20 14 19 29 30 20 31 32 21 23 22 24 25 27 26 28 25 33 26 34 27 35 28 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8578 1.6063 1.6066 1.8655 1.8578 1.6062 1.6066 1.8655 1.421 1.4174 1.421 1.4174 1.2455 1.2455 1.5381 1.5155 1.108 1.1037 1.5155 1.108 1.1037 1.4178 1.4162 1.4178 1.4162 1.4029 1.4062 1.4029 1.4062 1.4116 1.0897 1.4116 1.0897 1.4062 1.0931 1.4062 1.0931 1.0944 1.0944 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 3 3 9 9 10 4 4 4 11 11 12 15 16 14 14 14 19 19 29 13 13 13 20 20 31 5 5 21 6 6 22 1 1 25 2 2 26 5 5 7 6 6 8 15 15 25 16 16 26 15 15 27 16 16 28 17 17 21 18 18 22 17 17 23 18 18 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 2 2 2 2 2 2 5 6 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">9 10 17 10 17 17 11 12 18 12 18 18 19 20 19 29 30 29 30 30 20 31 32 31 32 32 21 23 23 22 24 24 25 27 27 26 28 28 7 13 13 8 14 14 25 33 33 26 34 34 27 35 35 28 36 36 21 37 37 22 38 38 23 39 39 24 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">105.9749 105.8191 97.5554 122.752 110.7789 110.6366 105.9657 105.8321 97.5643 122.7476 110.774 110.6371 125.2885 125.2869 111.6656 110.0212 112.0428 108.1792 109.2261 105.4531 111.6638 110.0254 112.0425 108.1782 109.2273 105.4509 125.4995 112.6985 121.8009 125.4975 112.7016 121.7998 118.118 117.8901 123.9913 118.1098 117.8992 123.9903 124.6351 108.5614 126.7946 124.6357 108.5625 126.7931 118.5497 120.9381 120.5115 118.5501 120.937 120.5124 119.8121 119.104 121.0833 119.8129 119.104 121.0825 118.444 120.9425 120.6104 118.445 120.9417 120.6101 117.4 121.2083 121.3887 117.3998 121.2118 121.3852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">3 3 9 9 10 10 4 4 11 11 12 12 19 19 15 15 20 20 16 16 19 19 19 29 29 29 30 30 30 14 14 29 29 30 30 13 13 31 31 32 32 5 5 23 23 5 5 21 21 6 6 24 24 6 6 22 22 1 1 27 27 1 1 25 25 2 2 28 28 2 2 26 26 15 15 33 33 16 16 34 34 15 15 35 35 16 16 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">17 17 17 17 17 17 18 18 18 18 18 18 15 15 19 19 16 16 20 20 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">25 27 25 27 25 27 26 28 26 28 26 28 21 23 7 13 22 24 8 14 20 31 32 20 31 32 20 31 32 5 7 5 7 5 7 6 8 6 8 6 8 25 33 25 33 27 35 27 35 26 34 26 34 28 36 28 36 21 37 21 37 23 39 23 39 22 38 22 38 24 40 24 40 17 37 17 37 18 38 18 38 17 39 17 39 18 40 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">91.0568 -89.2266 -19.2636 160.453 -158.8351 20.8815 90.9359 -89.3598 -19.3768 160.3274 -158.9373 20.7669 -2.0593 178.3139 2.0245 -176.9517 -1.9599 178.4085 2.0077 -176.9839 -159.7494 -39.6131 77.3546 -39.6134 80.5229 -162.5095 77.3545 -162.5092 -45.5415 -166.3277 14.7243 72.4608 -106.4872 -41.8405 139.2115 -166.3669 14.6691 72.4182 -106.5457 -41.8805 139.1555 179.9436 0.2279 -0.4616 179.8228 -179.9264 -0.2126 0.4312 -179.855 179.9475 0.222 -0.4524 179.8221 -179.9321 -0.2136 0.4208 -179.8607 179.3919 0.0341 -0.306 -179.6638 -179.4307 -0.0546 0.2678 179.644 179.3708 0.016 -0.314 -179.6688 -179.4107 -0.0417 0.2747 179.6437 0.3859 179.746 -179.8972 -0.5371 0.3858 179.7428 -179.8875 -0.5305 -0.3176 -179.6926 179.9744 0.5994 -0.3152 -179.6831 179.9719</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-8.712275"
                                 y3="0.122007"
                                 z3="0.043314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="8.712176"
                                 y3="0.127549"
                                 z3="-0.04589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-9.10617"
                                 y3="-1.293908"
                                 z3="0.628417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="9.107113"
                                 y3="-1.298843"
                                 z3="-0.604222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.882307"
                                 y3="0.12138"
                                 z3="0.655106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.882227"
                                 y3="0.111301"
                                 z3="-0.657684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.113508"
                                 y3="-0.769545"
                                 z3="-1.310012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.114019"
                                 y3="-0.743782"
                                 z3="1.323522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-9.118171"
                                 y3="0.040529"
                                 z3="-1.326815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-9.286933"
                                 y3="1.039938"
                                 z3="0.9796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="9.118079"
                                 y3="0.072163"
                                 z3="1.32554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="9.286205"
                                 y3="1.028114"
                                 z3="-0.99927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.58204"
                                 y3="-0.107652"
                                 z3="0.493884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.58213"
                                 y3="-0.116517"
                                 z3="-0.49235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.247255"
                                 y3="0.070309"
                                 z3="0.396623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.247206"
                                 y3="0.066009"
                                 z3="-0.398289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.002694"
                                 y3="0.098476"
                                 z3="0.179591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.002616"
                                 y3="0.100223"
                                 z3="-0.181747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.884646"
                                 y3="-0.319429"
                                 z3="-0.223527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.884865"
                                 y3="-0.31399"
                                 z3="0.228899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.830009"
                                 y3="-0.411903"
                                 z3="-0.778611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.83027"
                                 y3="-0.393855"
                                 z3="0.785719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.006414"
                                 y3="0.573288"
                                 z3="1.470996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.006037"
                                 y3="0.549478"
                                 z3="-1.481808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.222581"
                                 y3="-0.391104"
                                 z3="-0.87515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.222822"
                                 y3="-0.370237"
                                 z3="0.881893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.391066"
                                 y3="0.582309"
                                 z3="1.347957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.390679"
                                 y3="0.561796"
                                 z3="-1.358924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.457755"
                                 y3="-0.90657"
                                 z3="1.269713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.608096"
                                 y3="0.83919"
                                 z3="1.083482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.458366"
                                 y3="-0.929913"
                                 z3="-1.253069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.607579"
                                 y3="0.819127"
                                 z3="-1.099587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.22075"
                                 y3="-0.794659"
                                 z3="-1.603085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.22126"
                                 y3="-0.761678"
                                 z3="1.617144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.507229"
                                 y3="0.941898"
                                 z3="2.366442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.506617"
                                 y3="0.901014"
                                 z3="-2.383965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.702768"
                                 y3="-0.75743"
                                 z3="-1.792908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.703239"
                                 y3="-0.719073"
                                 z3="1.80632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.006474"
                                 y3="0.97703"
                                 z3="2.16768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.005833"
                                 y3="0.94166"
                                 z3="-2.185828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H12F2O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.2932063999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12F2O8S2/c17-27(21,22)13-5-1-11(2-6-13)25-15(19)9-10-16(20)26-12-3-7-14(8-4-12)28(18,23)24/h1-8H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,22,24,25,27,26,28,13,14,15,16,17,18,19,20,3,4,7,8,9,10,11,12,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:40SSFFOOO1O1O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;s1;s1;s2;s2;;s13;s5;s6;s1;s2;s5s7s13;s6s8s14;s15;s16;s15;s16;s17s21;s18s22;s17s23;s18s24;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0208472 0.0265541 0.0262885</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.11808 -0.11558 -0.08950 -0.08924 -0.08214 -0.07488 -0.02492 -0.02479 0.00306 0.00320 0.03202 0.04037 0.05089 0.05371 0.06018 0.06880 0.06908 0.07148 0.07188 0.07333 0.09040 0.09466 0.10779 0.11221 0.11415 0.11844 0.12090 0.12349 0.13411 0.13669 0.14643 0.14879 0.16955 0.17050 0.17532 0.17774 0.17817 0.19820 0.20873 0.20905 0.21590 0.21750 0.22127 0.23207 0.24297 0.24682 0.25710 0.26940 0.27544 0.28708 0.28757 0.28879 0.29849 0.30437 0.30815 0.30948 0.31078 0.31559 0.31706 0.32577 0.33127 0.33212 0.33470 0.34558 0.35328 0.35581 0.35635 0.36221 0.36397 0.37359 0.37420 0.38053 0.38261 0.39100 0.39223 0.40545 0.40566 0.41266 0.41622 0.42233 0.42319 0.43825 0.44287 0.45059 0.45521 0.48376 0.48681 0.50811 0.51299 0.51457 0.53584 0.53604 0.55566 0.56936 0.57188 0.57902 0.57972 0.58332 0.58498 0.59729 0.60040 0.61006 0.61436 0.61956 0.62447 0.65114 0.65364 0.66398 0.66680 0.68232 0.68614 0.69124 0.70329 0.70628 0.73558 0.75096 0.76615 0.77666 0.77756 0.77804 0.78488 0.80462 0.80978 0.82486 0.82495 0.83624 0.83846 0.85546 0.87954 0.88551 0.88763 0.89014 0.89179 0.89500 0.89709 0.90003 0.90491 0.91545 0.92990 0.94667 0.94970 0.95534 0.95818 0.99978 1.00123 1.00679 1.00727 1.04934 1.05516 1.06106 1.10419 1.13093 1.16469 1.16981 1.20678 1.22347 1.24963 1.26102 1.30187 1.36641 1.40123 1.40701 1.43508 1.47259 1.47490 1.51575 1.51581 1.60908 1.62361 1.69553 1.72187 1.84810 1.84945 4.97009 4.97015 5.02880 5.02893 5.13073 5.13077 7.26487 7.26551 22.23706 22.24129 22.34147 22.39294 22.48879 22.49020 22.52076 22.52078 22.56033 22.58583 22.58633 22.62333 22.66907 22.66930 22.73933 22.73964 41.45755 41.46312 41.49464 41.49621 41.50274 41.51128 41.51153 41.51212 52.90398 52.90416 191.51873 191.51972</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="320">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="320">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="320"
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                  </module>
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                  </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>
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                              </property>
                           </atom>
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                           </atom>
                           <atom elementType="F"
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                                 x3="9.129949"
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                                 y3="0.7666"
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                                 y3="0.225187"
                                 z3="-0.49894">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.909593"
                                 y3="-0.020446"
                                 z3="-0.202319">
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                                 id="a20"
                                 x3="1.909528"
                                 y3="-0.015377"
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                                 x3="-4.899582"
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                                 id="a22"
                                 x3="4.899543"
                                 y3="-0.313134"
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                                 x3="5.16198"
                                 y3="0.506402"
                                 z3="-1.524657">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a25"
                                 x3="-6.30327"
                                 y3="-0.434007"
                                 z3="-0.899303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="6.303289"
                                 y3="-0.413542"
                                 z3="0.906525">
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                           </atom>
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                                 id="a27"
                                 x3="-6.560833"
                                 y3="0.43003"
                                 z3="1.411249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="6.560781"
                                 y3="0.408461"
                                 z3="-1.419312">
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                                 x3="-0.44301"
                                 y3="-0.553024"
                                 z3="1.259724">
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                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-0.648863"
                                 y3="1.182783"
                                 z3="1.054335">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="-0.576403"
                                 z3="-1.25023">
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                                 y3="1.163094"
                                 z3="-1.077599">
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                                 id="a33"
                                 x3="-4.258504"
                                 y3="-0.61762"
                                 z3="-1.6253">
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                                 x3="4.258469"
                                 y3="-0.585933"
                                 z3="1.635098">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-4.68868"
                                 y3="0.897303"
                                 z3="2.429027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a36"
                                 x3="4.688491"
                                 y3="0.855077"
                                 z3="-2.446086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a37"
                                 x3="-6.76656"
                                 y3="-0.795995"
                                 z3="-1.822349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.766627"
                                 y3="-0.758151"
                                 z3="1.836167">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a40"
                                 x3="7.215548"
                                 y3="0.68665"
                                 z3="-2.250307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
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                           <bond atomRefs2="a1 a10" order="S"/>
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                        <formula concise="C16H12F2O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.2932063999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12F2O8S2/c17-27(21,22)13-5-1-11(2-6-13)25-15(19)9-10-16(20)26-12-3-7-14(8-4-12)28(18,23)24/h1-8H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,22,24,25,27,26,28,13,14,15,16,17,18,19,20,3,4,7,8,9,10,11,12,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:40SSFFOOO1O1O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;s1;s1;s2;s2;;s13;s5;s6;s1;s2;s5s7s13;s6s8s14;s15;s16;s15;s16;s17s21;s18s22;s17s23;s18s24;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 17.884257 0.000000 1.857829 18.167408 0.000000 18.168445 1.857775 18.307730 0.000000 6.036484 11.933984 6.552495 12.365892 0.000000 11.934122 6.036552 12.365064 6.553310 6.080063 0.000000 7.015521 11.097339 7.486335 11.316712 2.359438 5.132761 0.000000 11.096950 7.015383 11.315147 7.486598 5.132708 2.359461 4.956365 0.000000 1.606265 18.380480 2.770236 18.603914 6.805960 12.377651 7.311910 11.807196 0.000000 1.606623 18.668105 2.767688 19.070181 6.736015 12.764139 8.080389 11.805210 2.820217 0.000000 18.379652 1.606234 18.602025 2.769999 12.376862 6.805602 11.807062 7.311354 18.998879 19.074984 0.000000 18.668328 1.606620 19.069417 2.767878 12.764031 6.736114 11.805582 8.080319 19.076100 19.461442 2.820128 0.000000 8.376575 9.552947 8.805324 10.017509 2.381810 3.742337 2.471646 2.878215 9.028332 9.116254 10.027605 10.394318 0.000000 9.553067 8.376660 10.016842 8.806445 3.742252 2.381832 2.878402 2.471636 10.028343 10.394338 9.027858 9.116330 1.538061 0.000000 4.622902 13.299952 5.210147 13.675081 1.420956 7.392621 2.949481 6.514103 5.402923 5.401838 13.772568 14.110857 3.760179 5.019287 0.000000 13.300014 4.622944 13.674112 5.210729 7.392601 1.420970 6.514208 2.949480 13.773300 14.110874 5.402626 5.401920 5.019308 3.760217 8.733357 0.000000 1.865492 16.031601 2.800533 16.345971 4.171971 10.093058 5.265888 9.241986 2.861159 2.859007 16.519026 16.825461 6.512594 7.711297 2.757433 11.452018 0.000000 16.031628 1.865512 16.344946 2.800696 10.092994 4.172014 9.242248 5.265842 16.519800 16.825360 2.861066 2.859031 7.711251 6.512667 11.452000 2.757458 14.180244 0.000000 7.038305 10.853943 7.513277 11.209148 1.417364 4.904910 1.245528 4.299039 7.585653 7.907960 11.418887 11.639034 1.515458 2.526521 2.520913 6.261741 5.193338 8.996994 0.000000 10.853863 7.038281 11.208046 7.513938 4.904886 1.417375 4.299071 1.245535 11.419389 11.638939 7.585167 7.907974 2.526493 1.515457 6.261709 2.520917 8.996924 5.193342 3.840422 0.000000 4.130440 13.863198 4.750704 14.118667 2.523694 7.885191 2.885198 7.298571 4.537022 5.251649 14.463305 14.610664 4.534864 5.522817 1.417796 9.264994 2.418119 12.004958 3.063349 6.888468 0.000000 13.862841 4.130373 14.116968 4.750007 7.885130 2.523694 7.298336 2.885099 14.463508 14.610428 4.536909 5.251862 5.522738 4.534804 9.264857 1.417807 12.004686 2.418125 6.888333 3.063278 9.927236 0.000000 4.117634 14.206537 4.723413 14.660827 2.361708 8.420716 4.331872 7.301276 5.242586 4.529295 14.559613 15.063133 4.696437 6.099494 1.416164 9.711742 2.403054 12.382183 3.718892 7.213204 2.476247 10.122467 0.000000 14.206981 4.117752 14.660508 4.725023 8.420715 2.361755 7.301791 4.331896 14.560877 15.063340 5.242194 4.529213 6.099570 4.696587 9.711863 1.416157 12.382468 2.403063 7.213410 3.718949 10.122802 2.476237 10.762101 0.000000 2.813397 15.272026 3.561631 15.505359 3.775800 9.294323 4.254929 8.676103 3.141097 4.102158 15.867704 16.015987 5.920736 6.933701 2.432215 10.675458 1.402942 13.414507 4.467798 8.296821 1.411581 11.331193 2.838946 11.520738 0.000000 15.271669 2.813300 15.503679 3.560362 9.294223 3.775800 8.675986 4.254818 15.867955 16.015690 3.141187 4.102399 6.933583 5.920697 10.675309 2.432217 13.414235 1.402946 8.296715 4.467731 11.331262 1.411568 11.520319 2.838930 12.735257 0.000000 2.812772 15.581946 3.540365 15.998620 3.674292 9.752116 5.347083 8.677434 4.109190 3.139833 15.952673 16.427408 6.046493 7.401895 2.441894 11.064141 1.406207 13.751086 4.943740 8.567888 2.862437 11.500848 1.406162 12.085103 2.480232 12.901627 0.000000 15.582348 2.812920 15.998231 3.542170 9.752095 3.674349 8.677979 5.347090 15.953923 16.427545 4.108858 3.139642 7.401933 6.046645 11.064246 2.441910 13.751344 1.406206 8.568096 4.943791 11.501241 2.862437 12.085010 1.406177 12.902092 2.480223 13.423460 0.000000 8.594185 9.482145 8.806410 9.857019 2.721745 4.016617 3.081597 2.520712 9.359171 9.320637 9.831497 10.470120 1.108018 2.181803 4.053389 5.124466 6.747265 7.686759 2.138242 2.634990 4.911393 5.367896 4.848780 6.347525 6.246457 6.756978 6.198154 7.560077 0.000000 8.464284 9.746945 9.029323 10.397944 2.496861 4.107217 3.247315 3.182532 9.208141 9.026749 10.133122 10.550924 1.103712 2.204089 3.890783 5.312137 6.610988 7.933107 2.148576 2.950958 4.875232 5.752276 4.583161 6.393324 6.197018 7.134600 5.970377 7.661428 1.759996 0.000000 9.482372 8.594511 9.856768 8.807963 4.016743 2.721389 2.520820 3.081915 9.832157 10.470262 9.359163 9.320764 2.181862 1.108025 5.124617 4.053266 7.686929 6.747416 2.635101 2.138232 5.368210 4.911082 6.347557 4.849002 6.757286 6.246317 7.560131 6.198464 2.661978 3.098190 0.000000 9.747310 8.464344 10.397607 9.030663 4.106904 2.497168 3.183040 3.247123 10.134344 10.551030 9.207421 9.026858 2.204089 1.103717 5.312017 3.890974 7.933252 6.611092 2.950989 2.148593 5.752147 4.875411 6.393343 4.583319 7.134644 6.197131 7.661560 5.970496 3.098147 2.495490 1.759979 0.000000 4.990938 13.303358 5.545946 13.485201 2.811951 7.335394 2.207675 7.003117 5.136641 6.219991 13.999042 14.002114 4.323223 5.045971 2.187714 8.721047 3.413519 11.449411 2.810493 6.461020 1.089679 9.477936 3.463194 9.487838 2.177580 10.862930 3.952078 10.869783 4.783882 4.842664 4.717014 5.248335 0.000000 13.302666 4.990831 13.482934 5.544721 7.335306 2.811913 7.002531 2.207487 13.998794 14.001707 5.136597 6.220267 5.045821 4.323050 8.720792 2.187708 11.448899 3.413523 6.460717 2.810346 9.477758 1.089674 9.487380 3.463174 10.862625 2.177573 10.869203 3.952073 4.716555 5.248576 4.783304 4.842836 9.119760 0.000000 4.993985 13.893028 5.525669 14.434810 2.521391 8.284164 4.797081 6.974279 6.225491 5.150726 14.140592 14.788829 4.583108 6.071390 2.169369 9.504861 3.409452 12.102558 3.935679 7.023594 3.453766 9.801117 1.093067 10.621672 3.931549 11.174064 2.181553 11.899540 4.636424 4.276844 6.484360 6.391211 4.349438 9.103943 0.000000 13.893811 4.994134 14.435057 5.527870 8.284217 2.521454 6.975078 4.797159 14.142282 14.789253 6.225015 5.150545 6.071557 4.583346 9.505105 2.169363 12.103083 3.409455 7.023941 3.935790 9.801568 3.453761 10.621858 1.093068 11.174663 3.931534 11.899874 2.181559 6.484449 6.391220 4.636815 4.277024 9.104463 4.349424 10.568815 0.000000 2.931299 15.822206 3.626770 15.977793 4.693051 9.852423 4.728586 9.402424 2.690815 4.415817 16.496213 16.521445 6.678605 7.541551 3.433336 11.239363 2.178264 13.968806 5.178426 8.943161 2.182540 11.966344 3.933101 12.003121 1.094388 13.357169 3.464334 13.387724 7.038856 7.043939 7.235951 7.705120 2.522101 11.556354 5.025837 11.590224 0.000000 15.821571 2.931100 15.975640 3.624228 9.852285 4.693037 9.402117 4.728426 16.496117 16.520968 2.691242 4.416162 7.541370 6.678510 11.239119 3.433332 13.968341 2.178254 8.942954 5.178321 11.966319 2.182521 12.002557 3.933081 13.357024 1.094383 13.387065 3.464318 7.235553 7.705062 7.038618 7.044033 11.556600 2.522091 11.589481 5.025817 14.019034 0.000000 2.933666 16.341372 3.593194 16.807457 4.546938 10.598491 6.384201 9.401649 4.426710 2.697950 16.636407 17.213420 6.870983 8.283839 3.443684 11.878475 2.183618 14.529362 5.887100 9.378575 3.956134 12.244369 2.185471 12.938499 3.465264 13.631717 1.093916 14.256913 6.960715 6.688346 8.515340 8.545175 5.045806 11.564192 2.540271 12.792971 4.357524 14.066198 0.000000 16.341965 2.933965 16.807444 3.596081 10.598434 4.546966 9.402370 6.384203 16.637944 17.213621 4.426384 2.697545 8.283861 6.871139 11.878601 3.443678 14.529734 2.183657 9.378829 5.887141 12.244831 3.956138 12.938428 2.185452 13.632298 3.465288 14.256981 1.093920 8.515317 8.544927 6.961144 6.688385 11.564844 5.045805 12.792622 2.540219 14.067009 4.357551 15.112887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8773995 0.0253514 0.0251043</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= 259 261 261 261 265 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 20100 NPrTT= 103000 LenC2= 12284 LenP2D= 37620.</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= 320 RedAO= T EigKep= 7.06D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 253 256 257 259 259 MxSgAt= 40 MxSgA2= 40.</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">-2211.08558943168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2210.85401302364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.231576408041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2211.84000336187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.985990338226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2211.94430998546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104306623595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.14570495467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201394969207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.17502598913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029321034457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18306314467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008037155543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18363029918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000567154505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18366428722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033988047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18367176264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007475422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18382024570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148483055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18382380736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003561664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18382242740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001379962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18382425482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001827417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18382432833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18382433062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18382433072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.18382433076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-2212.18382433</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.208188506744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.053761814179e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.453595671694e+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=      329670 IEndB=      329670 NGot=   402653184 MDV=   402442875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402442875 LenY=   402340034</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.52735991e-05 2.07393815e-01 -1.99344410e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 16 9 9 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.096765266 0.003137251 0.005733833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.096763685 0.002963112 -0.005798372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030042819 -0.129794952 0.054125813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030139925 -0.130777241 -0.051684849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003330089 0.005085110 0.012008226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003334701 0.004862326 -0.012107133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002296858 -0.028713785 -0.067286360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002329115 -0.027462620 0.067812148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054872536 -0.004735604 -0.191749269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077923246 0.132958335 0.126241701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054860428 -0.001081932 0.191805391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.077832287 0.130617205 -0.128699145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007330785 -0.000703633 0.007966338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007335001 -0.000840332 -0.007941026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001530504 0.003225332 0.009671977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001530312 0.003045727 -0.009735404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061831659 -0.000809352 0.004875023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061834344 -0.000949513 -0.004860037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009979645 0.025973680 0.061727381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010004587 0.024813593 -0.062191600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001255358 -0.005044790 -0.013037958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001250792 -0.004804417 0.013133355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001624894 -0.000547887 -0.002820270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001625454 -0.000496561 0.002828078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009954580 -0.005716698 -0.012098292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009958807 -0.005482134 0.012206209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012191885 0.005852911 0.014557114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012188106 0.005591067 -0.014667630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001033276 0.003396930 -0.006751333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002462480 -0.005741946 -0.005598835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001039219 0.003519382 0.006674862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002462260 -0.005638648 0.005705274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003037572 0.001560860 0.003324321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003029277 0.001506528 -0.003355862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001479813 0.000338295 0.000972210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001480363 0.000319941 -0.000978044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130079 0.001030204 0.001977764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124302 0.000991889 -0.001998887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054167 -0.000743390 -0.002064958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000054012 -0.000704241 0.002078247</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.191805391</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.045609179</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">-2212.38388282547</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390597193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023146454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38389720255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008769377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390623597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009033417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390651185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000275879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390656676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390658036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390658098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390658090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390658104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</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">-2212.38390658</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">2.204000515553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.032842172738e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.352704032272e+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=      329670 IEndB=      329670 NGot=   402653184 MDV=   402442875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402442875 LenY=   402340034</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="320">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="320">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="320">-88.349708 -88.349703 -24.265434 -24.265420 -18.868225 -18.868222 -18.819457 -18.819440 -18.819301 -18.819299 -18.818406 -18.818403 -10.087671 -10.087663 -10.031806 -10.031804 -10.001892 -10.001891 -9.975943 -9.975939 -9.975113 -9.975110 -9.967445 -9.967443 -9.964316 -9.964312 -9.963883 -9.963790 -7.940379 -7.940375 -5.960252 -5.960247 -5.958763 -5.958758 -5.957510 -5.957506 -1.068254 -1.068235 -1.067609 -1.067067 -1.005122 -1.005113 -0.998810 -0.998529 -0.938171 -0.938170 -0.849112 -0.848932 -0.789439 -0.769209 -0.757033 -0.744418 -0.744397 -0.709997 -0.685030 -0.658885 -0.631519 -0.624841 -0.611946 -0.594878 -0.566816 -0.559572 -0.519231 -0.519159 -0.517075 -0.495609 -0.490608 -0.487508 -0.478340 -0.477697 -0.473919 -0.463514 -0.455925 -0.450766 -0.448171 -0.445031 -0.441778 -0.441707 -0.437842 -0.432628 -0.428511 -0.421922 -0.419872 -0.400125 -0.394095 -0.380863 -0.377774 -0.374928 -0.361786 -0.360343 -0.355856 -0.351196 -0.349206 -0.335363 -0.335351 -0.328151 -0.328114 -0.317229 -0.317195 -0.297439 -0.297165 -0.292196 -0.292186 -0.287077 -0.287066 -0.284366 -0.283707 -0.283504 -0.278442 -0.272184 -0.271638 -0.162046 -0.162026 -0.122445 -0.120765 -0.099488 -0.097990 -0.096838 -0.094165 -0.064619 -0.063476 -0.023589 -0.023546 -0.008351 -0.008323 0.007511 0.023099 0.045997 0.046295 0.052648 0.069863 0.072506 0.079924 0.099506 0.102224 0.109402 0.109443 0.117742 0.119496 0.122378 0.127409 0.132733 0.136628 0.155997 0.158320 0.167139 0.167203 0.173475 0.186316 0.196539 0.200641 0.207321 0.214024 0.215512 0.229833 0.238644 0.243540 0.253829 0.261125 0.264698 0.267385 0.281695 0.284545 0.286319 0.288625 0.297575 0.299845 0.304919 0.305259 0.308589 0.318224 0.320381 0.325395 0.325662 0.340849 0.342603 0.346936 0.352406 0.359514 0.359605 0.361025 0.361166 0.370058 0.370438 0.375777 0.376760 0.398383 0.401178 0.402399 0.407807 0.411789 0.417973 0.428696 0.433029 0.444459 0.448384 0.469928 0.470244 0.481541 0.481733 0.496222 0.500191 0.506554 0.542627 0.558607 0.559336 0.562435 0.565823 0.580213 0.580609 0.595982 0.596913 0.605412 0.607780 0.610210 0.616266 0.641569 0.648290 0.663151 0.667482 0.677382 0.680890 0.693901 0.700665 0.702789 0.723852 0.735864 0.751066 0.754563 0.761985 0.769411 0.775117 0.775944 0.782012 0.791160 0.801385 0.823391 0.826884 0.843449 0.867632 0.880127 0.880799 0.886447 0.890502 0.897420 0.897473 0.899952 0.900141 0.904230 0.928260 0.931427 0.933895 0.953922 0.955191 0.992034 0.994130 0.995378 1.000285 1.029956 1.035071 1.057946 1.103998 1.117946 1.155131 1.155271 1.207960 1.215688 1.248576 1.250738 1.297405 1.339051 1.339840 1.349215 1.389091 1.392692 1.392773 1.400891 1.432246 1.614888 1.621821 1.661048 1.684240 1.733238 1.740249 4.965136 4.965186 5.016756 5.016904 5.053433 5.053476 7.243573 7.244651 22.219451 22.221495 22.326365 22.376662 22.464739 22.466168 22.513663 22.513678 22.556336 22.563035 22.563816 22.615422 22.650405 22.650667 22.714880 22.714949 41.385799 41.385800 41.391566 41.391586 41.456824 41.458507 41.484750 41.497406 52.843236 52.843318 191.470384 191.471781</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="320">121.098338 121.098338 37.171908 37.171909 29.114630 29.114743 29.117780 29.117780 29.117807 29.117807 29.116487 29.116508 15.957137 15.957959 15.957411 15.957447 15.952862 15.952862 15.954656 15.954655 15.954410 15.954411 15.954193 15.954192 15.954229 15.954230 15.955877 15.954901 18.407642 18.407645 17.469305 17.469306 17.476888 17.476893 17.477328 17.477328 3.330671 3.330594 2.514231 2.520052 3.193013 3.193117 2.799468 2.807204 2.881686 2.881678 1.588648 1.588581 1.595348 1.896871 1.866673 1.640103 1.643062 2.020160 2.379784 2.392394 2.055583 1.562233 1.865598 2.009441 1.532237 1.494898 2.001766 1.729320 1.666414 1.272583 1.566033 1.735340 2.432002 2.466361 2.000920 1.669899 1.654827 1.484270 1.869817 2.284518 1.582107 1.874140 1.838570 1.606931 1.717538 1.834900 1.657818 1.221312 1.417826 1.419280 1.721234 1.568612 1.439459 2.035775 2.221791 1.955278 1.818322 2.965530 2.965439 2.994179 2.990647 2.637953 2.638363 2.235273 2.235240 1.965172 1.965888 1.586720 1.585898 2.427016 2.515413 2.492443 2.505062 1.762882 1.765044 3.499650 3.497703 2.286006 2.336224 2.315341 1.580837 1.721040 2.475840 2.431989 2.427757 2.951846 2.951655 3.037965 3.038846 2.628857 2.381910 1.868588 1.889669 1.471915 1.400806 1.630301 1.747165 1.770586 2.148122 1.304339 1.314421 1.377525 1.514384 1.463870 1.891863 1.769078 1.251948 1.602138 1.585026 1.269210 1.209817 1.371726 1.458363 1.805843 2.074393 1.326160 1.227267 1.468271 1.412229 1.435487 1.369868 1.765443 1.496450 1.744081 1.542388 1.597544 1.377712 1.366962 1.918029 1.981628 1.582889 1.676954 1.675866 1.574488 1.850786 2.028556 1.469899 1.622023 1.828097 1.759005 2.213558 1.903973 1.841483 2.258308 2.496162 1.868000 2.048705 1.824108 2.153351 2.221400 2.219171 2.020956 1.939778 2.396825 1.651849 1.483754 2.361191 2.670879 1.621361 1.608189 3.105206 2.813532 2.520472 2.566462 2.647132 2.812402 2.299784 2.410865 3.227429 3.407131 2.738762 2.571203 2.283160 2.285098 2.526187 2.469824 2.170991 2.144394 2.322590 2.108852 2.692081 2.684468 2.683320 2.593444 2.535541 2.564090 2.517692 2.363986 2.586110 2.614793 2.734659 2.711920 2.640810 2.628077 2.688568 2.739320 2.735078 2.720015 2.589022 2.608999 2.720669 2.701762 2.829504 2.804488 2.835312 2.914983 2.864624 2.966716 3.176822 3.177242 3.249757 3.432010 3.076915 3.110060 3.192489 3.101747 3.119884 3.163866 3.074483 2.974823 3.047525 3.061196 3.005024 3.033208 2.709799 2.782157 2.820831 2.632683 2.655650 2.967892 2.802974 2.826381 2.900882 2.790508 5.064490 5.074926 3.080000 3.252715 4.726963 4.647454 3.187469 3.027958 5.002831 5.033899 5.401853 5.523351 5.605605 5.543296 13.792647 13.792604 13.871095 13.871144 13.883223 13.883195 29.692933 29.694139 57.407429 57.407061 57.406173 57.403087 57.407484 57.407686 57.407177 57.407158 57.402521 57.394935 57.395000 57.377635 57.397150 57.396442 57.383980 57.384033 105.854490 105.854490 105.854558 105.854558 105.850242 105.849920 105.840845 105.840375 135.458446 135.458433 495.278674 495.280227</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.204000515553D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7157.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T12:04:38.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S F F O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">1.261404 1.261378 -0.325810 -0.325800 -0.268328 -0.268327 -0.174335 -0.174336 -0.523276 -0.524434 -0.523266 -0.524435 -0.525534 -0.525527 0.388693 0.388678 -0.224211 -0.224233 0.222418 0.222416 -0.285571 -0.285541 -0.382471 -0.382475 -0.192391 -0.192349 -0.168550 -0.168560 0.286205 0.271640 0.286196 0.271644 0.315444 0.315433 0.280307 0.280308 0.283651 0.283643 0.285148 0.285152</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.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="320">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</array>
                        <array dataType="xsd:string"
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                               size="320">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  O  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  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
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                     </module>
                  </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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S F F O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">1.095216 1.095207 -0.342320 -0.342301 -0.279881 -0.279877 -0.209916 -0.209943 -0.474125 -0.475154 -0.474102 -0.475184 -0.509136 -0.509155 0.382159 0.382145 -0.125801 -0.125813 0.231113 0.231142 -0.281716 -0.281700 -0.369258 -0.369252 -0.199741 -0.199553 -0.183307 -0.183498 0.290211 0.270837 0.290220 0.270838 0.318422 0.318422 0.279105 0.279102 0.290356 0.290341 0.292940 0.292957</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">-5.85273325e-04 1.26528925e+00 -1.39155789e-02</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">-0.0015 3.2160 -0.0354</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2162</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-357.5555 -182.4956 -173.4816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1551 -7.3681 0.0725</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-119.7113 55.3486 64.3627 -0.1551 -7.3681 0.0725</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.2704 57.1300 -0.6144 -0.4118 169.4754 -1.8885 0.5318 22.1503 -0.1421 -30.0726</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-69302.3172 -577.4004 -1057.0637 -12.7243 524.1737 -2.7628 -1.9514 286.8722 -2.1166 -8485.6077 -8147.4427 -273.0849 2.9216 233.8702 -4.9077</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">-2212.3839066</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.094E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.27E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-89.0024069,41.1503512,47.8520556,-0.1152923,-5.4780292,0.0538942</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H12F2O8S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0005853 1.2652893 -0.0139156</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
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               <parameter dictRef="cc:jobname">
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               <parameter dictRef="g:keyword">
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                        x3="6.30329"
                        y3="-0.41354"
                        z3="0.90653"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.56083"
                        y3="0.43003"
                        z3="1.41125"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.56078"
                        y3="0.40846"
                        z3="-1.41931"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.44301"
                        y3="-0.55302"
                        z3="1.25972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.64886"
                        y3="1.18278"
                        z3="1.05434"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.4434"
                        y3="-0.5764"
                        z3="-1.25023"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.64803"
                        y3="1.16309"
                        z3="-1.0776"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.2585"
                        y3="-0.61762"
                        z3="-1.6253"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.25847"
                        y3="-0.58593"
                        z3="1.6351"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.68868"
                        y3="0.8973"
                        z3="2.42903"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.68849"
                        y3="0.85508"
                        z3="-2.44609"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.76656"
                        y3="-0.7960"
                        z3="-1.82235"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.76663"
                        y3="-0.75815"
                        z3="1.83617"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.21567"
                        y3="0.72257"
                        z3="2.23724"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.21555"
                        y3="0.68665"
                        z3="-2.25031"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
               </bondArray>
               <formula concise="C16H12F2O8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.2932063999998</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/C16H12F2O8S2/c17-27(21,22)13-5-1-11(2-6-13)25-15(19)9-10-16(20)26-12-3-7-14(8-4-12)28(18,23)24/h1-8H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,22,24,25,27,26,28,13,14,15,16,17,18,19,20,3,4,7,8,9,10,11,12,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:40SSFFOOO1O1O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;s1;s1;s2;s2;;s13;s5;s6;s1;s2;s5s7s13;s6s8s14;s15;s16;s15;s16;s17s21;s18s22;s17s23;s18s24;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1780.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=000285223-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">000285223</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 32 19 19 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 1 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000115 0.000035 0.008965 0.003084</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">-4.292699e-07</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">2559.3332114715</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">111</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-8.941987"
                                 y3="-0.174535"
                                 z3="0.04147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="8.942095"
                                 y3="-0.167963"
                                 z3="-0.037429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-9.12735"
                                 y3="-1.902269"
                                 z3="0.698819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="9.129949"
                                 y3="-1.908526"
                                 z3="-0.659104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.960084"
                                 y3="0.311309"
                                 z3="0.689493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.959862"
                                 y3="0.299298"
                                 z3="-0.696605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.072837"
                                 y3="-0.465444"
                                 z3="-1.35413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.072981"
                                 y3="-0.437546"
                                 z3="1.361928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-9.379753"
                                 y3="-0.239686"
                                 z3="-1.502617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-9.666488"
                                 y3="0.780965"
                                 z3="1.110748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="9.379055"
                                 y3="-0.20117"
                                 z3="1.50787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="9.666052"
                                 y3="0.7666"
                                 z3="-1.125412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.587607"
                                 y3="0.234167"
                                 z3="0.493482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.587403"
                                 y3="0.225187"
                                 z3="-0.49894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.346143"
                                 y3="0.149293"
                                 z3="0.421713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.346018"
                                 y3="0.143582"
                                 z3="-0.425536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.08733"
                                 y3="-0.049882"
                                 z3="0.198853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="7.087356"
                                 y3="-0.048621"
                                 z3="-0.198161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.909593"
                                 y3="-0.020446"
                                 z3="-0.202319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.909528"
                                 y3="-0.015377"
                                 z3="0.201577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.899582"
                                 y3="-0.330155"
                                 z3="-0.792364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.899543"
                                 y3="-0.313134"
                                 z3="0.797247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.162117"
                                 y3="0.531361"
                                 z3="1.514293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.16198"
                                 y3="0.506402"
                                 z3="-1.524657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.30327"
                                 y3="-0.434007"
                                 z3="-0.899303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.303289"
                                 y3="-0.413542"
                                 z3="0.906525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.560833"
                                 y3="0.43003"
                                 z3="1.411249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.560781"
                                 y3="0.408461"
                                 z3="-1.419312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.44301"
                                 y3="-0.553024"
                                 z3="1.259724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.648863"
                                 y3="1.182783"
                                 z3="1.054335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.443395"
                                 y3="-0.576403"
                                 z3="-1.25023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.648033"
                                 y3="1.163094"
                                 z3="-1.077599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.258504"
                                 y3="-0.61762"
                                 z3="-1.6253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.258469"
                                 y3="-0.585933"
                                 z3="1.635098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.68868"
                                 y3="0.897303"
                                 z3="2.429027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.688491"
                                 y3="0.855077"
                                 z3="-2.446086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.76656"
                                 y3="-0.795995"
                                 z3="-1.822349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.766627"
                                 y3="-0.758151"
                                 z3="1.836167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.215666"
                                 y3="0.722566"
                                 z3="2.237244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.215548"
                                 y3="0.68665"
                                 z3="-2.250307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H12F2O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.2932063999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12F2O8S2/c17-27(21,22)13-5-1-11(2-6-13)25-15(19)9-10-16(20)26-12-3-7-14(8-4-12)28(18,23)24/h1-8H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,22,24,25,27,26,28,13,14,15,16,17,18,19,20,3,4,7,8,9,10,11,12,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:40SSFFOOO1O1O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;s1;s1;s2;s2;;s13;s5;s6;s1;s2;s5s7s13;s6s8s14;s15;s16;s15;s16;s17s21;s18s22;s17s23;s18s24;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 17.884257 0.000000 1.857830 18.167408 0.000000 18.168445 1.857775 18.307730 0.000000 6.036484 11.933984 6.552495 12.365892 0.000000 11.934123 6.036552 12.365064 6.553310 6.080064 0.000000 7.015522 11.097339 7.486336 11.316712 2.359438 5.132760 0.000000 11.096950 7.015383 11.315147 7.486598 5.132708 2.359461 4.956365 0.000000 1.606265 18.380480 2.770236 18.603914 6.805960 12.377652 7.311911 11.807196 0.000000 1.606623 18.668105 2.767689 19.070180 6.736014 12.764139 8.080389 11.805210 2.820217 0.000000 18.379652 1.606233 18.602025 2.769999 12.376863 6.805602 11.807062 7.311353 18.998879 19.074984 0.000000 18.668328 1.606620 19.069416 2.767878 12.764031 6.736114 11.805582 8.080319 19.076100 19.461442 2.820128 0.000000 8.376576 9.552947 8.805324 10.017509 2.381810 3.742337 2.471646 2.878216 9.028332 9.116254 10.027605 10.394317 0.000000 9.553067 8.376660 10.016842 8.806445 3.742253 2.381832 2.878402 2.471636 10.028343 10.394338 9.027858 9.116329 1.538061 0.000000 4.622903 13.299952 5.210147 13.675081 1.420956 7.392621 2.949481 6.514103 5.402923 5.401838 13.772568 14.110857 3.760179 5.019287 0.000000 13.300014 4.622944 13.674112 5.210729 7.392601 1.420970 6.514207 2.949480 13.773300 14.110873 5.402627 5.401920 5.019308 3.760217 8.733357 0.000000 1.865492 16.031601 2.800533 16.345972 4.171971 10.093059 5.265889 9.241987 2.861159 2.859006 16.519027 16.825461 6.512595 7.711297 2.757434 11.452019 0.000000 16.031629 1.865512 16.344946 2.800697 10.092994 4.172014 9.242248 5.265842 16.519800 16.825360 2.861066 2.859030 7.711251 6.512667 11.452000 2.757458 14.180245 0.000000 7.038305 10.853943 7.513276 11.209147 1.417364 4.904910 1.245528 4.299039 7.585653 7.907960 11.418887 11.639033 1.515458 2.526521 2.520913 6.261741 5.193339 8.996994 0.000000 10.853863 7.038281 11.208046 7.513938 4.904886 1.417375 4.299071 1.245535 11.419390 11.638939 7.585167 7.907974 2.526492 1.515457 6.261709 2.520917 8.996925 5.193342 3.840422 0.000000 4.130440 13.863198 4.750704 14.118667 2.523693 7.885191 2.885199 7.298571 4.537023 5.251649 14.463305 14.610663 4.534864 5.522817 1.417797 9.264994 2.418120 12.004958 3.063349 6.888467 0.000000 13.862841 4.130374 14.116967 4.750007 7.885130 2.523694 7.298336 2.885099 14.463508 14.610428 4.536910 5.251862 5.522737 4.534803 9.264857 1.417807 12.004687 2.418125 6.888333 3.063278 9.927235 0.000000 4.117635 14.206537 4.723412 14.660827 2.361709 8.420716 4.331873 7.301277 5.242586 4.529295 14.559613 15.063133 4.696437 6.099494 1.416164 9.711742 2.403054 12.382183 3.718892 7.213204 2.476247 10.122467 0.000000 14.206981 4.117752 14.660508 4.725022 8.420715 2.361755 7.301790 4.331896 14.560877 15.063340 5.242194 4.529212 6.099569 4.696587 9.711863 1.416157 12.382469 2.403064 7.213411 3.718949 10.122802 2.476237 10.762101 0.000000 2.813398 15.272025 3.561631 15.505359 3.775799 9.294323 4.254929 8.676103 3.141098 4.102158 15.867703 16.015987 5.920736 6.933700 2.432215 10.675458 1.402943 13.414507 4.467798 8.296821 1.411581 11.331192 2.838945 11.520738 0.000000 15.271669 2.813300 15.503679 3.560362 9.294224 3.775801 8.675986 4.254818 15.867955 16.015690 3.141187 4.102399 6.933583 5.920698 10.675309 2.432218 13.414236 1.402947 8.296716 4.467731 11.331262 1.411569 11.520319 2.838931 12.735257 0.000000 2.812772 15.581946 3.540365 15.998620 3.674292 9.752116 5.347084 8.677434 4.109190 3.139833 15.952673 16.427408 6.046494 7.401896 2.441894 11.064142 1.406207 13.751086 4.943740 8.567888 2.862437 11.500848 1.406162 12.085103 2.480232 12.901628 0.000000 15.582348 2.812920 15.998231 3.542170 9.752096 3.674349 8.677979 5.347090 15.953923 16.427545 4.108858 3.139641 7.401933 6.046645 11.064246 2.441910 13.751344 1.406206 8.568096 4.943791 11.501241 2.862437 12.085011 1.406177 12.902092 2.480224 13.423461 0.000000 8.594184 9.482145 8.806409 9.857019 2.721745 4.016617 3.081597 2.520713 9.359171 9.320637 9.831497 10.470120 1.108018 2.181803 4.053389 5.124466 6.747265 7.686759 2.138241 2.634990 4.911392 5.367896 4.848780 6.347525 6.246456 6.756978 6.198154 7.560078 0.000000 8.464285 9.746945 9.029323 10.397943 2.496862 4.107217 3.247315 3.182533 9.208141 9.026749 10.133122 10.550923 1.103712 2.204089 3.890783 5.312136 6.610989 7.933107 2.148576 2.950957 4.875232 5.752275 4.583162 6.393324 6.197018 7.134600 5.970378 7.661427 1.759996 0.000000 9.482372 8.594511 9.856768 8.807962 4.016743 2.721389 2.520819 3.081915 9.832157 10.470263 9.359163 9.320764 2.181862 1.108026 5.124617 4.053266 7.686929 6.747416 2.635101 2.138233 5.368210 4.911082 6.347558 4.849002 6.757286 6.246317 7.560131 6.198464 2.661978 3.098190 0.000000 9.747310 8.464345 10.397607 9.030664 4.106904 2.497169 3.183039 3.247124 10.134344 10.551030 9.207422 9.026858 2.204089 1.103717 5.312017 3.890975 7.933252 6.611093 2.950988 2.148594 5.752146 4.875411 6.393343 4.583320 7.134643 6.197132 7.661560 5.970496 3.098147 2.495490 1.759980 0.000000 4.990938 13.303358 5.545946 13.485201 2.811951 7.335395 2.207675 7.003118 5.136641 6.219991 13.999043 14.002115 4.323224 5.045971 2.187715 8.721047 3.413520 11.449412 2.810494 6.461021 1.089679 9.477936 3.463195 9.487838 2.177580 10.862930 3.952078 10.869784 4.783882 4.842665 4.717015 5.248335 0.000000 13.302667 4.990831 13.482934 5.544721 7.335306 2.811913 7.002531 2.207487 13.998794 14.001706 5.136597 6.220266 5.045820 4.323050 8.720792 2.187709 11.448900 3.413524 6.460717 2.810345 9.477758 1.089674 9.487380 3.463175 10.862624 2.177573 10.869204 3.952073 4.716555 5.248576 4.783304 4.842837 9.119760 0.000000 4.993985 13.893028 5.525669 14.434810 2.521391 8.284164 4.797081 6.974280 6.225491 5.150725 14.140592 14.788829 4.583109 6.071390 2.169369 9.504862 3.409451 12.102558 3.935679 7.023594 3.453765 9.801116 1.093067 10.621672 3.931548 11.174064 2.181553 11.899540 4.636424 4.276844 6.484361 6.391211 4.349438 9.103944 0.000000 13.893810 4.994135 14.435056 5.527871 8.284216 2.521454 6.975077 4.797159 14.142282 14.789252 6.225015 5.150546 6.071557 4.583346 9.505105 2.169363 12.103083 3.409456 7.023941 3.935790 9.801567 3.453762 10.621858 1.093068 11.174663 3.931535 11.899873 2.181559 6.484449 6.391219 4.636814 4.277024 9.104463 4.349424 10.568815 0.000000 2.931299 15.822206 3.626770 15.977793 4.693051 9.852424 4.728586 9.402425 2.690815 4.415817 16.496213 16.521446 6.678605 7.541551 3.433337 11.239363 2.178264 13.968806 5.178427 8.943162 2.182540 11.966344 3.933102 12.003121 1.094389 13.357169 3.464335 13.387725 7.038856 7.043940 7.235951 7.705120 2.522100 11.556355 5.025837 11.590223 0.000000 15.821571 2.931100 15.975640 3.624228 9.852285 4.693037 9.402117 4.728425 16.496117 16.520968 2.691243 4.416161 7.541370 6.678509 11.239119 3.433332 13.968342 2.178254 8.942954 5.178321 11.966319 2.182521 12.002557 3.933081 13.357023 1.094382 13.387065 3.464318 7.235553 7.705062 7.038618 7.044033 11.556601 2.522091 11.589481 5.025818 14.019034 0.000000 2.933666 16.341371 3.593194 16.807457 4.546938 10.598490 6.384201 9.401649 4.426710 2.697950 16.636407 17.213419 6.870983 8.283838 3.443684 11.878475 2.183617 14.529362 5.887100 9.378575 3.956133 12.244368 2.185470 12.938499 3.465264 13.631717 1.093916 14.256913 6.960714 6.688346 8.515340 8.545175 5.045805 11.564191 2.540270 12.792970 4.357524 14.066197 0.000000 16.341965 2.933966 16.807444 3.596081 10.598433 4.546965 9.402369 6.384203 16.637943 17.213620 4.426385 2.697545 8.283861 6.871138 11.878600 3.443677 14.529734 2.183657 9.378829 5.887141 12.244830 3.956139 12.938428 2.185452 13.632297 3.465289 14.256981 1.093920 8.515317 8.544926 6.961143 6.688385 11.564844 5.045806 12.792622 2.540219 14.067009 4.357551 15.112887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H12F2O8S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="8.940908"
                                 y3="0.148916"
                                 z3="0.056115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-8.940854"
                                 y3="-0.149789"
                                 z3="0.055564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="9.140425"
                                 y3="-0.488526"
                                 z3="1.789722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-9.141471"
                                 y3="0.483693"
                                 z3="1.790437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.97393"
                                 y3="-0.629659"
                                 z3="-0.421523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.973957"
                                 y3="0.631215"
                                 z3="-0.419964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.043879"
                                 y3="1.401806"
                                 z3="0.336832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.043679"
                                 y3="-1.401304"
                                 z3="0.335351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="9.34599"
                                 y3="1.702432"
                                 z3="0.106969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="9.687647"
                                 y3="-0.913534"
                                 z3="-0.889834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-9.345086"
                                 y3="-1.703599"
                                 z3="0.103075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-9.687791"
                                 y3="0.914066"
                                 z3="-0.888642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.597858"
                                 y3="-0.483075"
                                 z3="-0.345284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.59784"
                                 y3="0.484363"
                                 z3="-0.344942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.354057"
                                 y3="-0.331207"
                                 z3="-0.262487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.354053"
                                 y3="0.332383"
                                 z3="-0.261252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.089964"
                                 y3="-0.048717"
                                 z3="-0.066393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-7.089944"
                                 y3="0.04896"
                                 z3="-0.065943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.904907"
                                 y3="0.24278"
                                 z3="-0.097547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.904837"
                                 y3="-0.241675"
                                 z3="-0.09748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.881829"
                                 y3="0.898621"
                                 z3="0.205623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.881555"
                                 y3="-0.897579"
                                 z3="0.206843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.192845"
                                 y3="-1.409771"
                                 z3="-0.634849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.193104"
                                 y3="1.410666"
                                 z3="-0.633806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.282965"
                                 y3="1.036114"
                                 z3="0.307963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.282663"
                                 y3="-1.035541"
                                 z3="0.308776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.589093"
                                 y3="-1.276301"
                                 z3="-0.534993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.589351"
                                 y3="1.276718"
                                 z3="-0.534378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.469615"
                                 y3="-1.244959"
                                 z3="0.44894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.670767"
                                 y3="-1.051172"
                                 z3="-1.288751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.469578"
                                 y3="1.245833"
                                 z3="0.449685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.670846"
                                 y3="1.053001"
                                 z3="-1.288082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.223362"
                                 y3="1.720436"
                                 z3="0.485696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.222885"
                                 y3="-1.719178"
                                 z3="0.487055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.738758"
                                 y3="-2.337608"
                                 z3="-0.992227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.739238"
                                 y3="2.338654"
                                 z3="-0.991077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.726731"
                                 y3="1.97201"
                                 z3="0.661315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.726207"
                                 y3="-1.971562"
                                 z3="0.662052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.261164"
                                 y3="-2.090932"
                                 z3="-0.820205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.261568"
                                 y3="2.091124"
                                 z3="-0.819913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                        </bondArray>
                        <formula concise="C16H12F2O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.2932063999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H12F2O8S2/c17-27(21,22)13-5-1-11(2-6-13)25-15(19)9-10-16(20)26-12-3-7-14(8-4-12)28(18,23)24/h1-8H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,23,22,24,25,27,26,28,13,14,15,16,17,18,19,20,3,4,7,8,9,10,11,12,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1,24.1/rA:40SSFFOOO1O1O1O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s2;;;;;s1;s1;s2;s2;;s13;s5;s6;s1;s2;s5s7s13;s6s8s14;s15;s16;s15;s16;s17s21;s18s22;s17s23;s18s24;s13;s13;s14;s14;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8773993 0.0253514 0.0251043</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= 20100 NPrTT= 103000 LenC2= 12284 LenP2D= 37620.</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= 320 RedAO= T EigKep= 7.06D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 257 257 258 258 258 MxSgAt= 40 MxSgA2= 40.</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">-2211.15667384558</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2210.29225589270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.864417952878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2210.96807736454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.675821471841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2210.44435908515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.523718279394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.34196009663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.897601011483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.19433597959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.147624117041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.35002605645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155690076863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38160384949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031577793037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38355118872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001947339234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38373009914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178910414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38376365667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033557535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38390615404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142497365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38387310602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033048018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38391162586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038519843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38391052958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001096276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38391174748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001217900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38391192924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38391193839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38391193890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38391193904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2212.38391193891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000127</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">-2212.38391194</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">2.204000509257e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.032842154348e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.352703910811e+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=      330190 IEndB=      330190 NGot=   939524096 MDV=   939313267</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313267 LenY=   939210426</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523372 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= 500000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 8.35D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 6.19D+02 4.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 4.90D+00 3.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 9.18D-03 9.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">112 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 6.60D-06 1.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 5.29D-10 1.78D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.41D-13 6.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 2.32D-14 1.00D-09 XBig12= 6.54D-16 2.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 625 with 123 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 270.53 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">445.393 -2.414 224.039 0.016 0.017 142.165</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">664.451 -17.568 637.177 0.023 0.116 335.554</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4085.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T12:21:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-88.34971 -88.34970 -24.26543 -24.26542 -18.86823 -18.86822 -18.81946 -18.81944 -18.81930 -18.81930 -18.81841 -18.81840 -10.08767 -10.08766 -10.03181 -10.03181 -10.00189 -10.00189 -9.97594 -9.97594 -9.97511 -9.97511 -9.96745 -9.96744 -9.96432 -9.96431 -9.96388 -9.96379 -7.94038 -7.94037 -5.96025 -5.96025 -5.95876 -5.95876 -5.95751 -5.95751 -1.06825 -1.06824 -1.06761 -1.06707 -1.00512 -1.00511 -0.99881 -0.99853 -0.93817 -0.93817 -0.84911 -0.84893 -0.78944 -0.76921 -0.75703 -0.74442 -0.74440 -0.71000 -0.68503 -0.65889 -0.63152 -0.62484 -0.61195 -0.59488 -0.56682 -0.55957 -0.51923 -0.51916 -0.51708 -0.49561 -0.49061 -0.48751 -0.47834 -0.47770 -0.47392 -0.46351 -0.45592 -0.45077 -0.44817 -0.44503 -0.44178 -0.44171 -0.43784 -0.43263 -0.42851 -0.42192 -0.41987 -0.40013 -0.39410 -0.38086 -0.37777 -0.37493 -0.36179 -0.36034 -0.35586 -0.35120 -0.34921 -0.33536 -0.33535 -0.32815 -0.32811 -0.31723 -0.31719 -0.29744 -0.29716 -0.29220 -0.29219 -0.28708 -0.28707 -0.28437 -0.28371 -0.28350 -0.27844 -0.27218 -0.27164</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="209">-0.16205 -0.16203 -0.12245 -0.12077 -0.09949 -0.09799 -0.09684 -0.09416 -0.06462 -0.06348 -0.02359 -0.02355 -0.00835 -0.00832 0.00751 0.02310 0.04600 0.04629 0.05265 0.06986 0.07251 0.07992 0.09950 0.10223 0.10940 0.10944 0.11774 0.11950 0.12238 0.12741 0.13273 0.13663 0.15600 0.15831 0.16714 0.16720 0.17347 0.18631 0.19654 0.20064 0.20731 0.21401 0.21550 0.22982 0.23864 0.24353 0.25382 0.26112 0.26470 0.26738 0.28169 0.28455 0.28632 0.28862 0.29758 0.29984 0.30491 0.30525 0.30859 0.31823 0.32038 0.32539 0.32566 0.34085 0.34260 0.34694 0.35241 0.35951 0.35961 0.36103 0.36116 0.37006 0.37044 0.37578 0.37676 0.39839 0.40118 0.40240 0.40781 0.41179 0.41798 0.42870 0.43302 0.44446 0.44839 0.46993 0.47024 0.48154 0.48173 0.49622 0.50019 0.50655 0.54263 0.55861 0.55934 0.56244 0.56582 0.58021 0.58061 0.59598 0.59692 0.60541 0.60779 0.61021 0.61627 0.64157 0.64829 0.66315 0.66748 0.67738 0.68089 0.69390 0.70067 0.70279 0.72386 0.73586 0.75107 0.75456 0.76198 0.76941 0.77512 0.77595 0.78201 0.79116 0.80139 0.82339 0.82689 0.84345 0.86763 0.88012 0.88080 0.88644 0.89050 0.89742 0.89747 0.89995 0.90014 0.90423 0.92826 0.93142 0.93389 0.95392 0.95519 0.99203 0.99413 0.99538 1.00029 1.02995 1.03506 1.05795 1.10399 1.11794 1.15513 1.15527 1.20796 1.21569 1.24857 1.25074 1.29740 1.33905 1.33984 1.34921 1.38909 1.39270 1.39278 1.40089 1.43224 1.61489 1.62182 1.66105 1.68424 1.73324 1.74025 4.96514 4.96519 5.01676 5.01691 5.05343 5.05347 7.24358 7.24465 22.21945 22.22149 22.32636 22.37666 22.46474 22.46617 22.51366 22.51368 22.55634 22.56303 22.56382 22.61542 22.65040 22.65067 22.71488 22.71495 41.38580 41.38580 41.39157 41.39159 41.45682 41.45851 41.48475 41.49741 52.84324 52.84332 191.47038 191.47178</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S F F O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">1.095218 1.095227 -0.342317 -0.342305 -0.279881 -0.279877 -0.209914 -0.209935 -0.474127 -0.475153 -0.474110 -0.475188 -0.509140 -0.509163 0.382149 0.382143 -0.125806 -0.125831 0.231120 0.231141 -0.281707 -0.281708 -0.369269 -0.369260 -0.199755 -0.199568 -0.183289 -0.183470 0.290216 0.270839 0.290226 0.270840 0.318424 0.318436 0.279105 0.279100 0.290363 0.290350 0.292931 0.292946</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S F F O O O O O O O O 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="28">1.095218 1.095227 -0.342317 -0.342305 -0.279881 -0.279877 -0.209914 -0.209935 -0.474127 -0.475153 -0.474110 -0.475188 0.051915 0.051904 0.382149 0.382143 -0.125806 -0.125831 0.231120 0.231141 0.036717 0.036728 -0.090164 -0.090161 0.090608 0.090782 0.109641 0.109475</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">8.30830681e-05 2.34208074e-03 -1.26532500e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.45393483e+02 -2.41401741e+00 2.24039292e+02 1.56153095e-02 1.72599980e-02 1.42165105e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0016 -0.0011 0.0017 1.5246 2.5990 7.3210 8.2440 10.3162 15.6915</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">8.2412 10.3046 15.6890 25.8154 30.3444 35.1736 45.6137 46.9352 50.3581 75.4021 79.0354 99.6746 106.3413 111.8346 119.0398 148.7020 172.5368 183.3730 191.6146 215.8162 228.2158 241.8273 255.3319 288.1176 291.5595 296.6032 319.7007 328.7031 361.3765 364.8934 373.2077 380.6334 390.2089 412.1625 412.1700 436.5386 455.7709 506.7827 508.4988 533.0188 535.2477 555.6597 558.7181 600.8452 606.7388 610.2770 621.4860 675.1736 708.0831 708.5810 713.2176 761.3212 771.3256 798.9702 835.9510 836.0840 853.3317 853.7090 854.6745 855.0088 882.9675 923.0101 970.3486 970.4279 986.2454 986.5018 989.1764 989.1947 995.8100 995.8534 1018.6741 1047.6153 1047.6321 1066.0007 1088.5040 1101.8663 1116.9614 1117.6446 1153.7953 1156.3874 1164.1733 1194.0984 1199.3401 1251.4759 1290.9109 1291.1277 1304.6701 1374.1925 1387.5029 1388.1064 1403.8520 1403.9385 1440.3371 1446.6343 1459.8476 1460.5414 1578.0128 1578.8120 1596.8951 1597.0007 1656.9405 1662.5572 3002.2799 3007.6663 3061.7641 3080.3567 3164.8224 3164.8819 3165.4296 3165.4628 3185.1280 3185.1486 3215.9895 3216.0275</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">10.3911 9.8422 10.6676 9.2509 7.2163 10.3428 5.0500 6.7917 6.4919 8.8313 3.6890 10.5003 5.1159 8.8122 5.6944 8.4969 9.1326 9.2818 11.0726 9.6875 12.4536 9.3930 10.0708 9.6556 12.1387 9.7406 11.2097 10.6080 7.6423 8.2931 6.9151 5.8345 5.9117 3.0011 2.9953 16.3097 7.8297 3.2601 3.4589 4.1330 2.5837 10.5721 9.9462 7.1849 7.2875 9.2272 7.1852 7.8202 3.8989 3.7871 5.1780 7.7685 5.8333 1.8114 1.2766 1.2785 2.5813 2.2342 2.8032 3.3715 7.4931 5.0425 1.3320 1.3324 5.4188 5.2946 1.4242 1.4238 10.3918 10.5021 2.2136 2.4558 2.3920 5.7657 3.7833 2.5035 1.3121 1.3421 2.0386 1.5794 1.3180 1.5931 1.8679 1.1842 1.2533 1.2547 1.4527 1.8825 8.7457 7.6804 3.4028 3.4074 1.0799 1.1017 2.1797 2.2253 6.4674 6.4471 7.5734 7.5427 10.8925 9.6592 1.0652 1.0641 1.0942 1.0969 1.0923 1.0923 1.0899 1.0899 1.0973 1.0974 1.0948 1.0948</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">2.2998 0.0036 1.4441 0.1610 2.4615 0.5859 0.4991 2.3985 1.5107 0.0839 1.3811 0.2021 0.2511 4.5544 6.6223 1.9048 2.8042 4.5209 10.1131 13.0820 1.7720 33.6571 0.1516 1.5877 2.3868 1.1139 32.7742 0.4878 2.0179 3.6145 22.8208 0.4117 11.0131 0.1673 0.0261 0.5595 145.3202 3.0120 79.5729 15.2770 3.8957 214.6218 140.8326 8.9714 4.1532 17.2228 39.4565 10.8640 0.2636 2.6690 0.1346 4.2396 5.3088 16.8884 3.6175 9.0204 112.8034 187.5175 111.8300 3.8577 183.0561 0.2825 0.1007 3.5023 0.1074 8.6704 13.4475 0.5563 49.0524 96.1021 16.8423 1.2604 76.2817 1.7296 1649.7896 4.1482 84.1162 0.7157 424.1437 0.3674 0.2560 270.3828 0.3923 51.7138 3.6737 0.2128 260.3100 0.4631 25.3593 0.0058 43.9797 5.1866 1.6708 91.4148 183.3385 0.8539 144.0844 0.0570 27.0712 0.2478 271.6731 30.1945 0.0186 56.0762 1.4144 3.3215 4.3200 4.0734 2.1511 2.0566 3.6830 2.4472 8.0541 9.2468</array>
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      </module>
   </module>
</module>
