<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280456</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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="Cl"
                        id="a1"
                        x3="-6.82233"
                        y3="0.71061"
                        z3="1.21788"/>
                  <atom elementType="S"
                        id="a2"
                        x3="6.05806"
                        y3="0.27269"
                        z3="1.61031"/>
                  <atom elementType="F"
                        id="a3"
                        x3="6.3204"
                        y3="-0.29299"
                        z3="3.07007"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.28291"
                        y3="-0.46929"
                        z3="1.41428"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.43778"
                        y3="-0.84277"
                        z3="0.08485"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.23232"
                        y3="-0.14491"
                        z3="0.89741"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.75893"
                        y3="1.65668"
                        z3="1.83581"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.42876"
                        y3="4.22459"
                        z3="-2.68145"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.5235"
                        y3="4.46574"
                        z3="-2.19938"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.16945"
                        y3="-2.93637"
                        z3="-0.5400"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.12064"
                        y3="-2.57722"
                        z3="-0.01576"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.44606"
                        y3="3.90265"
                        z3="-2.08713"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.34503"
                        y3="-2.57342"
                        z3="0.67883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.58295"
                        y3="-2.49329"
                        z3="-0.64969"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.13863"
                        y3="-1.36492"
                        z3="1.58642"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.68884"
                        y3="-1.93972"
                        z3="0.76178"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.28699"
                        y3="-1.85746"
                        z3="0.36382"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.66272"
                        y3="-0.58158"
                        z3="1.13427"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.49915"
                        y3="-2.57514"
                        z3="0.37672"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.25972"
                        y3="-0.49639"
                        z3="0.73282"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.44136"
                        y3="0.1194"
                        z3="1.11253"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.18972"
                        y3="-2.01971"
                        z3="-0.12767"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.95048"
                        y3="-2.72705"
                        z3="0.77908"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.20905"
                        y3="0.56427"
                        z3="0.53514"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.44374"
                        y3="1.24832"
                        z3="0.3643"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.06161"
                        y3="0.98728"
                        z3="-0.15428"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.36697"
                        y3="2.75208"
                        z3="-1.17609"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.52454"
                        y3="2.3405"
                        z3="-0.48527"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.14142"
                        y3="2.08301"
                        z3="-1.00642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.08238"
                        y3="-3.5007"
                        z3="1.22602"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.43614"
                        y3="-2.66773"
                        z3="0.4666"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.07248"
                        y3="-3.14113"
                        z3="-1.41371"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.60732"
                        y3="-1.45118"
                        z3="-1.05444"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.18404"
                        y3="-0.83045"
                        z3="1.41738"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.24523"
                        y3="-1.61872"
                        z3="2.65956"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.52827"
                        y3="-3.62357"
                        z3="0.0909"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.01475"
                        y3="-3.93831"
                        z3="-0.49818"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.32138"
                        y3="0.06971"
                        z3="0.71341"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.42289"
                        y3="1.18207"
                        z3="1.40018"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.26831"
                        y3="-3.54973"
                        z3="-0.30047"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.80619"
                        y3="-2.17855"
                        z3="0.32685"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.26483"
                        y3="-2.97599"
                        z3="1.80627"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.87979"
                        y3="-3.67766"
                        z3="0.23395"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.10081"
                        y3="0.47308"
                        z3="-0.01251"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.46987"
                        y3="2.88143"
                        z3="-0.62704"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.25431"
                        y3="2.43294"
                        z3="-1.55022"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C17H17ClFN3O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.7148031999998</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/C17H17ClFN3O6S/c1-11-9-12(3-6-16(11)29(19,26)27)21-17(23)20-7-2-8-28-15-5-4-13(22(24)25)10-14(15)18/h3-6,9-10,20-21H,2,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,20,29,26,21,14,15,19,28,16,17,27,25,24,18,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1/rA:46ClSFOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;;s10s13;s4s13;;s11;s2s16;s16s17;s17;s18s20;s5s10s11;s16;s4;s1s24;s24;s12;s25s27;s26s27;s13;s13;s14;s14;s15;s15;s19;s10;s20;s21;s11;s23;s23;s23;s26;s28;s29;/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-28021.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=000280456.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000280456</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 32 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 0 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 2 4 4 5 8 9 10 10 10 11 11 11 12 13 13 13 13 14 14 15 15 16 16 16 17 17 18 19 20 20 21 23 23 23 24 24 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">25 3 6 7 18 15 24 22 12 12 14 22 37 17 22 40 27 14 15 30 31 32 33 34 35 18 19 23 19 20 21 36 21 38 39 41 42 43 25 26 28 29 44 28 29 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.7083 1.5874 1.4358 1.4338 1.7039 1.4633 1.3589 1.2214 1.2214 1.2209 1.4854 1.4036 1.0147 1.4222 1.4284 1.024 1.4697 1.5337 1.5254 1.1083 1.1156 1.1149 1.1182 1.107 1.1079 1.4085 1.4026 1.4873 1.4088 1.4105 1.4084 1.0871 1.3855 1.0961 1.1011 1.1125 1.1027 1.0981 1.4218 1.4039 1.3861 1.3904 1.0989 1.4095 1.4066 1.0983 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">3 3 3 6 6 7 15 14 14 22 17 17 22 8 8 9 14 14 14 15 15 30 10 10 10 13 13 32 4 4 4 13 13 34 18 18 19 11 11 19 2 2 16 16 16 17 17 17 21 18 18 20 5 5 10 16 16 16 41 41 42 4 4 25 1 1 24 24 24 29 12 12 28 25 25 27 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 2 2 4 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 7 18 7 18 18 24 22 37 37 22 40 40 9 27 27 15 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 19 23 23 19 20 20 16 21 21 17 36 36 21 38 38 20 39 39 10 11 11 41 42 43 42 43 43 25 26 26 24 28 28 29 44 44 28 29 29 27 45 45 27 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">102.5793 103.5229 102.3332 121.9689 112.6559 110.9186 119.943 119.4135 116.2748 121.7594 125.1497 115.8867 118.7617 124.6628 117.5915 117.7453 114.0023 110.7102 109.0038 109.6973 108.2114 104.7728 113.1602 107.1637 108.9938 110.1861 110.5729 106.4931 108.0059 111.1527 100.3069 114.1003 112.4457 109.9679 119.5829 121.5401 118.8741 116.7623 122.8445 120.3873 122.8277 117.7055 119.4661 120.1022 119.1025 120.7952 118.9535 120.6847 120.3603 121.5075 119.3979 119.0942 122.5908 123.2824 114.1059 112.7536 111.8504 113.4462 105.7067 105.9342 106.5805 113.3573 126.2499 120.3843 119.2953 120.4815 120.2231 119.4404 120.6816 119.8686 119.2241 119.6068 121.1691 118.8583 121.1556 119.9859 119.9222 120.558 119.5198</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">3 3 6 6 7 7 24 24 24 15 15 22 22 22 37 37 37 14 14 37 37 22 22 40 40 17 17 40 40 8 8 9 9 15 15 15 30 30 30 31 31 31 14 14 14 30 30 30 31 31 31 19 19 23 23 18 18 23 23 18 18 18 19 19 19 11 11 20 20 11 11 19 19 2 2 16 16 17 17 38 38 4 4 26 26 4 4 25 25 1 1 24 24 24 24 44 44 12 12 29 29 12 12 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">2 2 2 2 2 2 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">18 18 18 18 18 18 15 15 15 24 24 14 14 14 14 14 14 22 22 22 22 17 17 17 17 22 22 22 22 27 27 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">16 21 16 21 16 21 13 34 35 25 26 13 32 33 13 32 33 5 11 5 11 19 20 19 20 5 10 5 10 28 29 28 29 10 32 33 10 32 33 10 32 33 4 34 35 4 34 35 4 34 35 2 21 2 21 17 36 17 36 41 42 43 41 42 43 16 36 16 36 21 38 21 38 20 39 20 39 18 39 18 39 1 28 1 28 29 44 29 44 27 45 27 45 27 46 27 46 25 45 25 45 26 46 26 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-74.5072 105.8056 34.9341 -144.7532 175.627 -4.0603 -94.9227 30.9613 147.227 173.1301 -7.9348 -85.2251 153.111 38.2416 76.9868 -44.677 -159.5464 -3.7304 177.8836 -164.9359 16.678 -178.0717 2.8138 -3.322 177.5635 0.6982 179.0716 -173.9132 4.4602 -179.2189 0.8821 0.5595 -179.3394 83.4121 -156.6375 -39.1809 -40.8368 79.1135 -163.4299 -155.5784 -35.628 81.8286 98.5363 -25.5933 -151.7191 -136.6727 99.1976 -26.9282 -22.9132 -147.0428 86.8314 -179.7778 -0.0958 0.8504 -179.4676 -0.0189 -179.9914 179.3696 -0.6028 -44.9788 73.9984 -165.4024 135.6451 -105.3777 15.2214 -178.9352 1.0368 0.2024 -179.8256 178.8163 -1.6284 -0.2671 179.2882 179.7267 -0.0663 0.0285 -179.7645 0.1522 179.9458 -179.4046 0.389 -0.9472 178.9776 -179.9518 -0.0269 -178.8193 0.059 0.0474 178.9257 -179.7871 0.0535 0.289 -179.8704 -0.3337 179.6538 -179.2212 0.7663 179.52 -0.3226 -0.5827 179.5747 -179.4934 0.5189 0.6097 -179.378</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 23436 NPrTT= 118999 LenC2= 16842 LenP2D= 50418.</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= 340 RedAO= T EigKep= 3.85D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 27 out of a maximum of 241</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="132">0.00026 0.00118 0.00491 0.00688 0.00769 0.00778 0.00998 0.01063 0.01358 0.01388 0.01455 0.01609 0.01633 0.01696 0.01835 0.01881 0.01945 0.01956 0.02002 0.02011 0.02024 0.02039 0.02074 0.02104 0.02110 0.02132 0.02154 0.02161 0.02179 0.02366 0.03468 0.04269 0.04848 0.04990 0.05246 0.05525 0.05719 0.07215 0.07403 0.08012 0.08719 0.09674 0.09788 0.10081 0.11536 0.12831 0.13197 0.13912 0.14194 0.14883 0.15820 0.15952 0.15993 0.16000 0.16000 0.16006 0.16011 0.16042 0.16074 0.16167 0.16778 0.20295 0.21905 0.22058 0.22616 0.22788 0.23139 0.23337 0.23885 0.24371 0.24641 0.24928 0.24975 0.24995 0.25019 0.25041 0.25058 0.25200 0.25311 0.25419 0.26132 0.26886 0.28038 0.28552 0.29404 0.29908 0.31493 0.32017 0.32132 0.32342 0.32462 0.32826 0.32892 0.33173 0.33428 0.33500 0.33670 0.33875 0.33905 0.33936 0.33981 0.34096 0.34408 0.34808 0.35167 0.36631 0.37015 0.37612 0.40523 0.40965 0.41658 0.42036 0.42588 0.43709 0.43828 0.44442 0.44525 0.45024 0.45181 0.45782 0.46009 0.46080 0.47642 0.50883 0.53363 0.55687 0.65875 0.87015 0.93429 0.94894 1.02593 1.09758</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.35675500D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00112138 0.00000453 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000061 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">3.42325 3.54039 3.03926 3.03672 3.52607 2.81566 2.61598 2.39908 2.44515 2.44520 2.79459 2.62170 1.92985 2.67256 2.66663 1.93210 2.78461 2.93244 2.90685 2.09312 2.09059 2.08747 2.08593 2.08259 2.08595 2.67895 2.66618 2.86192 2.69228 2.68717 2.65662 2.07421 2.65580 2.05962 2.06859 2.08656 2.08817 2.08158 2.69832 2.68694 2.64113 2.65651 2.06811 2.67317 2.66735 2.06456 2.06496 1.82494 1.86514 1.70195 2.11113 1.98289 1.92286 2.14245 2.13856 2.04557 2.09825 2.23069 2.00737 2.04511 2.16244 2.05931 2.06144 2.00660 1.90485 1.91049 1.90249 1.87069 1.86334 1.99113 1.86813 1.88676 1.91479 1.92687 1.87159 1.89281 1.94686 1.81848 1.96108 1.92780 1.91165 2.01020 2.16143 2.11139 2.03816 2.15260 2.09242 2.09756 2.01692 2.16871 2.13783 2.05708 2.08822 2.07559 2.09355 2.11404 2.08155 2.09981 2.10182 2.14337 2.15599 1.98382 1.94238 1.93094 1.93402 1.86067 1.89763 1.89605 2.02168 2.18902 2.07219 2.08173 2.07912 2.12233 2.09889 2.10551 2.07826 2.07390 2.08793 2.12134 2.06558 2.12462 2.09298 2.08599 2.11343 2.08372 -1.12575 2.01894 0.78605 -2.35244 -3.06504 0.07966 -2.08489 0.08384 2.14458 -2.90348 0.26471 -1.56670 2.59494 0.58388 1.53166 -0.58988 -2.60094 0.05548 -3.08220 -3.04162 0.10389 3.09580 -0.04066 -0.05324 3.09349 0.07834 -3.06720 -3.05567 0.08197 3.14115 -0.00653 -0.00197 3.13354 1.55144 -2.63619 -0.57723 -0.59200 1.50355 -2.72067 -2.62555 -0.52999 1.52897 1.45597 -0.70426 -2.84460 -2.68251 1.44044 -0.69989 -0.67191 -2.83215 1.31071 -3.12617 0.01203 0.03434 -3.11064 -0.00601 -3.13660 3.11725 -0.01334 -1.04182 1.02342 3.12755 2.11975 -2.09820 0.00593 -3.13428 -0.00389 0.00236 3.13276 3.13245 -0.01321 -0.00385 3.13367 3.12430 -0.01593 -0.01405 3.12890 0.00931 -3.13365 -3.12817 0.01206 0.01947 -3.12424 3.13635 -0.00736 3.12274 0.01646 0.00844 -3.09784 3.13976 0.00299 0.00028 -3.13649 -0.00254 -3.13413 3.10429 -0.02730 3.14129 -0.00504 0.00590 -3.14042 -3.14014 -0.00838 -0.00481 3.12696</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="231">3.42322 3.54117 3.03926 3.03663 3.52578 2.81568 2.61597 2.39902 2.44510 2.44516 2.79458 2.62173 1.92985 2.67252 2.66667 1.93209 2.78470 2.93254 2.90678 2.09312 2.09056 2.08744 2.08592 2.08259 2.08595 2.67898 2.66620 2.86192 2.69228 2.68721 2.65670 2.07422 2.65577 2.05960 2.06858 2.08654 2.08820 2.08160 2.69832 2.68699 2.64118 2.65649 2.06811 2.67314 2.66737 2.06456 2.06496 1.82490 1.86522 1.70177 2.11107 1.98305 1.92286 2.14247 2.13847 2.04567 2.09826 2.23074 2.00736 2.04506 2.16249 2.05928 2.06141 2.00638 1.90484 1.91061 1.90243 1.87085 1.86338 1.99104 1.86818 1.88681 1.91485 1.92681 1.87158 1.89276 1.94691 1.81866 1.96087 1.92782 1.91169 2.01023 2.16147 2.11132 2.03819 2.15259 2.09239 2.09761 2.01695 2.16862 2.13786 2.05704 2.08823 2.07559 2.09357 2.11401 2.08160 2.09976 2.10182 2.14335 2.15607 1.98375 1.94248 1.93095 1.93400 1.86062 1.89761 1.89601 2.02179 2.18892 2.07216 2.08174 2.07917 2.12228 2.09895 2.10544 2.07826 2.07391 2.08794 2.12132 2.06565 2.12456 2.09297 2.08596 2.11346 2.08372 -1.12661 2.01793 0.78508 -2.35356 -3.06591 0.07864 -2.08713 0.08133 2.14224 -2.90176 0.26710 -1.56639 2.59519 0.58409 1.53293 -0.58867 -2.59977 0.05568 -3.08218 -3.04240 0.10291 3.09626 -0.04011 -0.05275 3.09406 0.07824 -3.06711 -3.05580 0.08204 3.14106 -0.00669 -0.00190 3.13353 1.55267 -2.63491 -0.57595 -0.59051 1.50509 -2.71913 -2.62416 -0.52856 1.53040 1.45442 -0.70570 -2.84595 -2.68429 1.43878 -0.70148 -0.67359 -2.83371 1.30922 -3.12627 0.01210 0.03435 -3.11046 -0.00615 -3.13673 3.11701 -0.01357 -1.04203 1.02321 3.12731 2.11964 -2.09830 0.00580 -3.13407 -0.00368 0.00249 3.13288 3.13232 -0.01347 -0.00390 3.13349 3.12446 -0.01572 -0.01405 3.12896 0.00930 -3.13371 -3.12805 0.01213 0.01991 -3.12382 3.13616 -0.00756 3.12226 0.01605 0.00865 -3.09757 3.13981 0.00305 0.00035 -3.13641 -0.00261 -3.13410 3.10414 -0.02734 3.14129 -0.00505 0.00597 -3.14036 -3.14013 -0.00848 -0.00487 3.12679</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">0.000126 0.000015 0.004825 0.001122</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.551332e-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="47">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 2 4 4 5 8 9 10 10 10 11 11 11 12 13 13 13 13 14 14 15 15 16 16 16 17 17 18 19 20 20 21 23 23 23 24 24 25 26 26 27 27 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">25 3 6 7 18 15 24 22 12 12 14 22 37 17 22 40 27 14 15 30 31 32 33 34 35 18 19 23 19 20 21 36 21 38 39 41 42 43 25 26 28 29 44 28 29 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8115 1.8735 1.6083 1.607 1.8659 1.49 1.3843 1.2695 1.2939 1.2939 1.4788 1.3873 1.0212 1.4143 1.4111 1.0224 1.4736 1.5518 1.5382 1.1076 1.1063 1.1046 1.1038 1.1021 1.1038 1.4176 1.4109 1.5145 1.4247 1.422 1.4058 1.0976 1.4054 1.0899 1.0946 1.1042 1.105 1.1015 1.4279 1.4219 1.3976 1.4058 1.0944 1.4146 1.4115 1.0925 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">3 3 3 6 6 7 15 14 14 22 17 17 22 8 8 9 14 14 14 15 15 30 10 10 10 13 13 32 4 4 4 13 13 34 18 18 19 11 11 19 2 2 16 16 16 17 17 17 21 18 18 20 5 5 10 16 16 16 41 41 42 4 4 25 1 1 24 24 24 29 12 12 28 25 25 27 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 2 2 4 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">6 7 18 7 18 18 24 22 37 37 22 40 40 9 27 27 15 30 31 30 31 31 13 32 33 32 33 33 13 34 35 34 35 35 19 23 23 19 20 20 16 21 21 17 36 36 21 38 38 20 39 39 10 11 11 41 42 43 42 43 43 25 26 26 24 28 28 29 44 44 28 29 29 27 45 45 27 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">104.5616 106.8646 97.5148 120.9587 113.6114 110.1718 122.7533 122.5302 117.2026 120.2207 127.8089 115.0136 117.1762 123.8989 117.9895 118.1116 114.9697 109.1399 109.463 109.0048 107.1825 106.7613 114.0836 107.036 108.1035 109.7094 110.4013 107.234 108.45 111.5471 104.1915 112.3616 110.4547 109.5296 115.1761 123.8409 120.974 116.7778 123.3349 119.8866 120.1813 115.5608 124.2577 122.4887 117.8619 119.6464 118.9224 119.9516 121.1256 119.2641 120.3102 120.4256 122.8058 123.5292 113.6646 111.2902 110.6346 110.811 106.6084 108.7264 108.6354 115.8337 125.4217 118.7276 119.2742 119.125 121.6007 120.2578 120.6366 119.0753 118.8256 119.6295 121.544 118.3491 121.7315 119.9188 119.5186 121.0909 119.3881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">3 3 6 6 7 7 24 24 24 15 15 22 22 22 37 37 37 14 14 37 37 22 22 40 40 17 17 40 40 8 8 9 9 15 15 15 30 30 30 31 31 31 14 14 14 30 30 30 31 31 31 19 19 23 23 18 18 23 23 18 18 18 19 19 19 11 11 20 20 11 11 19 19 2 2 16 16 17 17 38 38 4 4 26 26 4 4 25 25 1 1 24 24 24 24 44 44 12 12 29 29 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">2 2 2 2 2 2 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">18 18 18 18 18 18 15 15 15 24 24 14 14 14 14 14 14 22 22 22 22 17 17 17 17 22 22 22 22 27 27 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 23 23 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">16 21 16 21 16 21 13 34 35 25 26 13 32 33 13 32 33 5 11 5 11 19 20 19 20 5 10 5 10 28 29 28 29 10 32 33 10 32 33 10 32 33 4 34 35 4 34 35 4 34 35 2 21 2 21 17 36 17 36 41 42 43 41 42 43 16 36 16 36 21 38 21 38 20 39 20 39 18 39 18 39 1 28 1 28 29 44 29 44 27 45 27 45 27 46 27 46 25 45 25 45 26 46 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-64.5007 115.6769 45.0373 -134.7851 -175.6136 4.564 -119.4552 4.8037 122.8755 -166.3569 15.1667 -89.7654 148.6794 33.4538 87.7577 -33.7976 -149.0232 3.1786 -176.5969 -174.2718 5.9526 177.376 -2.3299 -3.0504 177.2437 4.4886 -175.7377 -175.0771 4.6966 179.9744 -0.3744 -0.1126 179.5386 88.8909 -151.0428 -33.0728 -33.9192 86.147 -155.883 -150.4327 -30.3665 87.6035 83.4212 -40.3513 -162.9833 -153.6963 82.5312 -40.1008 -38.4975 -162.27 75.098 -179.1166 0.6895 1.9674 -178.2264 -0.3446 -179.714 178.6052 -0.7641 -59.6916 58.6375 179.1954 121.4526 -120.2182 0.3396 -179.5812 -0.2227 0.1354 179.4939 179.4763 -0.7566 -0.2209 179.5462 179.009 -0.9128 -0.8053 179.273 0.5335 -179.5448 -179.2307 0.6909 1.1153 -179.0059 179.6995 -0.4218 178.9198 0.943 0.4836 -177.4931 179.8951 0.1715 0.0162 -179.7074 -0.1455 -179.5724 177.8627 -1.5642 179.9825 -0.2887 0.3383 -179.9329 -179.9168 -0.4801 -0.2754</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-6.822329"
                                 y3="0.710608"
                                 z3="1.217879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.058055"
                                 y3="0.272687"
                                 z3="1.61031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.3204"
                                 y3="-0.292994"
                                 z3="3.070073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.282908"
                                 y3="-0.469288"
                                 z3="1.414284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.43778"
                                 y3="-0.842768"
                                 z3="0.084846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.232317"
                                 y3="-0.144912"
                                 z3="0.897411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.758933"
                                 y3="1.656683"
                                 z3="1.835811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.428764"
                                 y3="4.224588"
                                 z3="-2.681453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.523501"
                                 y3="4.465742"
                                 z3="-2.199376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.169445"
                                 y3="-2.936374"
                                 z3="-0.539999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.120642"
                                 y3="-2.577224"
                                 z3="-0.01576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.446055"
                                 y3="3.90265"
                                 z3="-2.087132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.34503"
                                 y3="-2.573417"
                                 z3="0.678832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.582948"
                                 y3="-2.493293"
                                 z3="-0.64969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.138627"
                                 y3="-1.364915"
                                 z3="1.586417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.688839"
                                 y3="-1.93972"
                                 z3="0.761782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.286989"
                                 y3="-1.857455"
                                 z3="0.363816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.662722"
                                 y3="-0.581582"
                                 z3="1.134269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.499153"
                                 y3="-2.57514"
                                 z3="0.376723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.259724"
                                 y3="-0.49639"
                                 z3="0.732818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.441356"
                                 y3="0.119404"
                                 z3="1.112529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.189715"
                                 y3="-2.019705"
                                 z3="-0.127668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.950484"
                                 y3="-2.72705"
                                 z3="0.779083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.209051"
                                 y3="0.564272"
                                 z3="0.535138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.443745"
                                 y3="1.248323"
                                 z3="0.364297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.061607"
                                 y3="0.987279"
                                 z3="-0.154283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.366969"
                                 y3="2.752081"
                                 z3="-1.176088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.524538"
                                 y3="2.340499"
                                 z3="-0.485274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.141425"
                                 y3="2.083012"
                                 z3="-1.006422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.082384"
                                 y3="-3.500703"
                                 z3="1.226021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.436145"
                                 y3="-2.667732"
                                 z3="0.466601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.072477"
                                 y3="-3.141128"
                                 z3="-1.413709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.607323"
                                 y3="-1.451178"
                                 z3="-1.054444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.184043"
                                 y3="-0.830446"
                                 z3="1.417376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.245232"
                                 y3="-1.618723"
                                 z3="2.659558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.52827"
                                 y3="-3.623571"
                                 z3="0.090898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.014751"
                                 y3="-3.938306"
                                 z3="-0.49818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.321378"
                                 y3="0.069706"
                                 z3="0.713406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.42289"
                                 y3="1.182068"
                                 z3="1.400176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.268307"
                                 y3="-3.549731"
                                 z3="-0.300466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.806188"
                                 y3="-2.178554"
                                 z3="0.326846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.264835"
                                 y3="-2.975993"
                                 z3="1.806269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.879785"
                                 y3="-3.677659"
                                 z3="0.233947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.100807"
                                 y3="0.473083"
                                 z3="-0.012509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.469865"
                                 y3="2.881433"
                                 z3="-0.627044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.254307"
                                 y3="2.432935"
                                 z3="-1.550219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C17H17ClFN3O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.7148031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17ClFN3O6S/c1-11-9-12(3-6-16(11)29(19,26)27)21-17(23)20-7-2-8-28-15-5-4-13(22(24)25)10-14(15)18/h3-6,9-10,20-21H,2,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,20,29,26,21,14,15,19,28,16,17,27,25,24,18,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1/rA:46ClSFOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;;s10s13;s4s13;;s11;s2s16;s16s17;s17;s18s20;s5s10s11;s16;s4;s1s24;s24;s12;s25s27;s26s27;s13;s13;s14;s14;s15;s15;s19;s10;s20;s21;s11;s23;s23;s23;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 12.893800 0.000000 13.310491 1.587365 0.000000 2.807025 10.369401 10.733259 0.000000 6.667774 6.765142 7.408565 4.085572 0.000000 14.084306 1.435794 2.360928 11.531383 7.744524 0.000000 12.631906 1.433796 2.374845 10.273072 6.907415 2.509422 0.000000 6.250530 11.137167 12.187485 6.287853 6.502038 12.064802 10.555263 0.000000 5.240765 12.892938 13.809079 6.241164 7.698215 13.912552 12.307187 2.162979 0.000000 6.953108 8.195039 8.724555 4.427120 2.304116 8.969282 8.645407 7.808311 8.746580 0.000000 8.684612 5.928250 6.463556 5.973841 2.333911 6.640978 6.547368 8.606257 9.925532 2.376618 0.000000 5.172901 11.712559 12.653725 5.603604 6.580482 12.715134 11.161345 1.221369 1.220885 7.739641 8.790191 0.000000 4.813211 9.868433 10.214641 2.418236 3.435123 10.854754 10.105171 7.583627 7.910725 2.520011 4.519369 7.127570 0.000000 5.632508 9.350143 9.896846 3.353573 2.804554 10.210183 9.642976 7.069186 7.712104 1.485377 3.758389 6.815093 1.533675 0.000000 4.244205 9.341374 9.634492 1.463269 3.133995 10.465162 9.399938 7.038568 7.349586 3.296787 4.709356 6.553745 1.525382 2.565578 0.000000 11.821136 2.736695 3.271377 9.114833 5.286187 3.115929 3.902916 10.758719 12.413311 6.083374 3.707157 11.211418 8.059250 7.428161 7.891746 0.000000 9.502844 4.506905 5.102918 6.796620 2.920921 5.260589 5.154642 8.884523 10.370946 3.732008 1.422150 9.193467 5.686077 5.014755 5.583427 2.435986 0.000000 11.557817 1.703920 2.564862 8.950716 5.213888 2.617174 2.589145 10.155351 11.846848 6.508640 4.225102 10.651553 8.264316 7.703044 7.853604 1.408534 2.804560 0.000000 10.864468 4.022417 4.519044 8.128445 4.311119 4.484823 5.014366 10.177661 11.731095 4.771444 2.410677 10.543181 6.850848 6.168645 6.854789 1.402634 1.408751 2.429412 0.000000 9.174738 3.973511 4.689693 6.578082 2.795778 4.987716 4.254031 8.142713 9.684994 4.396906 2.487518 8.501244 5.977476 5.417603 5.534000 2.825711 1.410462 2.437790 2.446260 0.000000 10.281238 2.668032 3.505844 7.752539 4.126694 3.806248 2.873591 8.856940 10.498954 5.773051 3.732365 9.314614 7.313987 6.798812 6.761949 2.432947 2.408548 1.408399 2.793800 1.385510 0.000000 7.297717 6.878245 7.455781 4.640651 1.221425 7.723483 7.263435 7.483612 8.648831 1.403627 1.428421 7.551835 3.303491 2.494866 3.473171 4.959618 2.530206 5.216016 3.764394 3.010096 4.393012 0.000000 13.234606 3.114632 3.363049 10.498728 6.696447 2.885227 4.513367 12.176653 13.865778 7.244114 4.897101 12.659231 9.297324 8.655374 9.226003 1.487258 3.788118 2.527355 2.488774 4.312736 3.809096 6.246966 0.000000 2.704953 10.327366 10.864168 1.358896 4.050310 11.469049 10.111667 4.934898 4.942349 4.759164 6.211128 4.251734 3.257648 3.660155 2.443923 9.246285 6.934886 8.965506 8.324507 6.558135 7.685051 4.824035 10.682156 0.000000 1.708284 11.610160 12.169305 2.323834 5.432351 12.763536 11.306286 4.711146 4.114677 6.049717 7.607262 3.748378 4.371411 4.817885 3.692717 10.629716 8.331273 10.299616 9.725968 7.907165 8.987732 6.207002 12.074937 1.421823 0.000000 4.012780 9.316258 10.002881 2.464461 3.207916 10.409265 9.067001 4.123295 4.726842 4.373112 5.496915 3.761913 3.667828 3.548087 2.927249 8.335221 6.080166 7.986673 7.484408 5.595068 6.681807 4.158176 9.792099 1.403875 2.451867 0.000000 3.990925 11.072151 11.896311 4.134527 5.472789 12.134060 10.620985 2.305348 2.306798 6.556469 7.737036 1.469716 5.731144 5.565409 5.107829 10.381522 8.239799 9.898807 9.626338 7.622962 8.552116 6.427953 11.844552 2.782039 2.406973 2.421277 0.000000 2.691010 11.950890 12.644300 3.611768 6.027714 13.070059 11.540007 3.572851 2.730349 6.842165 8.280269 2.483826 5.500179 5.660877 4.869761 11.143989 8.908632 10.721089 10.311816 8.374152 9.374086 6.899246 12.607727 2.434487 1.386054 2.829627 1.409464 0.000000 4.514428 9.734218 10.573048 3.698248 4.130466 10.779738 9.352883 2.733979 3.574189 5.412993 6.392529 2.486177 4.956195 4.624037 4.314049 8.978973 6.846350 8.519820 8.228532 6.233031 7.188791 5.130018 10.439709 2.413049 2.806466 1.390375 1.406555 2.452982 0.000000 5.632264 9.896150 10.104567 3.265911 3.919289 10.851837 10.253749 8.664205 9.008698 2.663950 4.478868 8.224732 1.108268 2.186916 2.166712 7.940031 5.681006 8.277461 6.700344 6.148761 7.461718 3.520421 9.076949 4.274426 5.373252 4.695493 6.820381 6.558375 6.013748 0.000000 4.203745 10.958210 11.319042 2.398904 4.411706 11.945845 11.158625 7.643895 7.692609 3.428810 5.578418 7.049225 1.115558 2.170455 2.152876 9.158737 6.772566 9.358802 7.936347 7.044165 8.380953 4.336503 10.391498 3.240697 4.044899 3.953980 5.663708 5.212777 5.139617 1.761598 0.000000 5.985191 10.206147 10.790844 4.074484 3.803913 10.977585 10.562773 7.482505 8.030521 2.104002 4.455838 7.207983 2.185248 1.114923 3.487128 8.149489 5.790621 8.536789 6.834640 6.327289 7.709927 3.349897 9.294817 4.338179 5.296366 4.316250 6.038384 6.076416 5.240446 2.664126 2.370498 0.000000 5.253860 9.228293 9.902387 3.141068 2.524888 10.116056 9.381184 5.961228 6.695140 2.130247 4.030455 5.754203 2.192687 1.118223 2.695157 7.534675 5.111831 7.642003 6.371858 5.272008 6.614304 2.650842 8.844531 3.025614 4.164783 2.638700 4.558348 4.817770 3.574643 3.102701 2.671736 1.789237 0.000000 4.891661 8.317831 8.680197 2.129713 2.196639 9.455589 8.333773 6.625941 7.230663 3.048878 4.003256 6.308762 2.220650 2.682713 1.107006 6.992625 4.706895 6.857133 6.035365 4.508578 5.713166 2.789058 8.377055 2.612325 4.006983 2.558194 4.932111 4.983360 3.908915 2.823810 3.058031 3.760799 2.583480 0.000000 4.505535 9.551414 9.665785 1.987128 3.887549 10.726431 9.616747 7.918609 8.112981 4.035128 5.209310 7.379607 2.201062 3.486347 1.107888 8.164195 5.994405 8.120216 7.184205 5.939402 7.079890 4.155189 9.451231 3.194930 4.280378 3.839618 5.922365 5.546228 5.210857 2.371370 2.706982 4.351904 3.772109 1.813979 0.000000 11.277859 4.887663 5.269176 8.527330 4.843806 5.145046 5.991799 10.848034 12.353821 4.789446 2.627335 11.179342 6.977875 6.258833 7.196223 2.152292 2.175874 3.410176 1.087084 3.435190 3.880869 4.055067 2.672914 8.809172 10.213087 8.046523 10.226876 10.856124 8.846131 6.708528 8.030360 6.787227 6.608828 6.495507 7.516499 0.000000 7.634476 8.497222 8.934493 5.135412 3.202369 9.184315 9.090336 8.787888 9.687668 1.014666 2.577824 8.705125 2.945926 2.137817 3.934302 6.173556 3.996807 6.794570 4.795728 4.907579 6.238292 2.121083 7.184222 5.616450 6.874662 5.345023 7.513867 7.730572 6.406038 2.727539 3.775063 2.389126 3.005249 3.833457 4.508527 4.591853 0.000000 8.184449 4.825116 5.538560 5.673603 2.079022 5.917695 4.844604 7.166028 8.640706 4.100212 2.752856 7.469790 5.363083 4.865260 4.765704 3.921725 2.183705 3.430143 3.442567 1.096054 2.157794 2.712277 5.408769 5.555360 6.875893 4.561292 6.566781 7.311628 5.189202 5.692426 6.379933 5.842947 4.568706 3.686980 5.243303 4.347204 4.794747 0.000000 10.257681 2.795572 3.655124 7.880768 4.553551 4.065142 2.423249 8.535912 10.187110 6.466482 4.630064 9.026803 7.773593 7.333507 7.040974 3.428664 3.406320 2.172177 3.894854 2.148382 1.101062 5.063257 4.696349 7.705614 8.927186 6.671056 8.353681 9.217014 7.049372 8.017310 8.800963 8.294442 7.023006 5.957198 7.341275 4.981915 7.036664 2.474945 0.000000 9.268994 6.419005 6.891336 6.576130 3.222863 6.971163 7.199732 9.389974 10.676250 2.525117 1.024028 9.559503 4.816128 4.008763 5.268284 3.926900 2.083934 4.731852 2.526873 3.372458 4.492354 2.120535 4.874937 6.901066 8.277371 6.273275 8.499170 8.992870 7.188317 4.610974 5.822979 4.499852 4.471344 4.718497 5.732588 2.294788 2.324314 3.759133 5.470314 0.000000 13.959859 2.866281 3.364019 11.272629 7.370072 2.154723 4.252383 12.442039 14.231996 8.058315 5.709794 13.016194 10.164991 9.445028 10.057230 2.174713 4.530743 2.792257 3.331103 4.864650 4.149699 7.012451 1.112473 11.353500 12.720289 10.374361 12.304853 13.157818 10.903832 10.017008 11.253838 10.076909 9.542077 9.155922 10.333731 3.590055 8.058814 5.940307 4.887998 5.739492 0.000000 13.609228 3.261147 2.966272 10.848599 7.241477 3.126830 4.660311 12.882309 14.504809 7.795836 5.471885 13.311554 9.684146 9.194999 9.543008 2.156056 4.376649 2.958303 3.138994 4.831319 4.246739 6.805572 1.102679 11.128861 12.530562 10.321522 12.439475 13.134138 11.044568 9.379899 10.788916 9.878306 9.445842 8.725718 9.644255 3.294031 7.696032 5.908333 5.052824 5.452779 1.765691 0.000000 13.474743 4.187050 4.437760 10.722274 6.926071 3.840551 5.570976 12.553651 14.222200 7.130227 4.891089 13.018121 9.301316 8.590773 9.407960 2.171956 4.029664 3.446377 2.627421 4.845017 4.597339 6.302254 1.098102 10.948484 12.349276 10.092614 12.178905 12.914879 10.775253 9.018647 10.367859 9.118423 8.868380 8.633218 9.663785 2.356483 6.938197 5.920448 5.568965 4.644103 1.764701 1.764312 0.000000 4.884981 8.321101 9.000328 2.772249 2.122876 9.397717 8.160436 4.791714 5.695485 3.573525 4.436453 4.643940 3.362619 3.072108 2.647994 7.247099 4.982548 6.940659 6.387700 4.528755 5.666248 3.143171 8.700043 2.180121 3.452277 1.098924 3.418075 3.928445 2.159310 4.276497 3.943104 3.996251 2.246100 1.936669 3.581243 6.962742 4.568998 3.521508 5.745395 5.255177 9.299511 9.229737 8.998847 0.000000 2.870619 12.990769 13.687094 4.491896 7.124781 14.114975 12.534320 3.908063 2.424431 7.870763 9.369440 2.696395 6.420693 6.632972 5.833355 12.234747 10.006066 11.791064 11.408903 9.458575 10.434904 7.981905 13.700268 3.439649 2.168577 3.927791 2.177235 1.098340 3.443823 7.459258 6.010433 6.959334 5.820088 6.027103 6.438277 11.949612 8.734055 8.390833 10.240316 10.067067 14.239626 14.226842 14.009884 5.026576 0.000000 5.612094 9.151556 10.114514 4.618051 4.086984 10.130756 8.733830 2.422614 3.904016 5.570184 6.232699 2.692972 5.587657 5.018633 5.004415 8.524831 6.534091 8.008688 7.867415 5.845484 6.699495 5.110009 9.968435 3.414914 3.903997 2.165708 2.169140 3.440503 1.097789 6.603127 5.902947 5.635443 3.931507 4.411486 5.926220 8.533037 6.575409 4.847099 6.519207 7.054288 10.338364 10.634768 10.328894 2.495823 4.338702 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2357835 0.0476753 0.0428580</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="340">1   Cl 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   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  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|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="340">0.74382 1.22404 0.97448 1.00951 1.09217 0.91496 1.78954 1.80151 1.79785 0.22784 0.22707 0.22750 0.76211 0.91183 0.86371 0.64193 0.90421 0.84025 0.74092 1.22755 0.97479 1.00608 1.18132 0.29096 1.80175 1.80121 1.79721 0.20708 0.20696 0.20801 0.77990 0.77126 0.71964 0.35587 0.29162 0.38674 1.13100 0.86130 1.01548 0.95702 1.39093 1.36779 1.17583 0.51334 0.50598 0.41039 1.13228 0.85936 0.94456 0.88949 1.16514 1.09389 1.19606 0.33215 0.26013 0.35904 1.13237 0.85932 0.96140 0.84823 1.28600 1.06402 1.08912 0.43285 0.20701 0.40060 1.13253 0.85902 0.96122 1.00956 1.05024 1.21808 1.14956 0.31125 0.43492 0.40435 1.13253 0.85899 0.96376 1.00483 1.24279 0.97906 1.19432 0.44510 0.26363 0.44342 1.13259 0.85895 0.98107 0.90487 1.04077 1.22492 1.08683 0.24425 0.38861 0.32931 1.13259 0.85895 0.98097 0.90511 1.00251 1.15961 1.19070 0.22173 0.35036 0.39026 1.15915 0.83118 0.82082 0.71519 0.95427 0.96407 1.19023 0.14984 0.13012 0.48520 1.15911 0.83118 0.81735 0.75986 0.95944 0.99064 1.16982 0.15711 0.21148 0.46184 1.15948 0.83052 0.90057 0.55703 0.96906 1.01467 1.00353 0.06524 0.22720 0.24284 1.17428 0.81421 0.72897 0.60236 0.92267 0.88805 0.86322 0.18785 0.12690 0.05743 1.17433 0.81423 0.72940 0.66965 0.75511 0.95773 0.91182 0.05061 0.23735 0.11519 1.17439 0.81407 0.74648 0.66086 0.81681 0.82563 0.95279 0.11279 0.07576 0.17830 1.17440 0.81387 0.76311 0.33911 0.93343 0.89568 0.75429 -0.12896 -0.27832 0.10483 1.17443 0.81400 0.77303 0.29454 0.85423 0.92454 0.78640 -0.09816 -0.21845 0.15711 1.17409 0.81384 0.73603 0.62926 0.87734 0.92637 0.91377 0.04617 0.10215 0.22359 1.17428 0.81401 0.74463 0.57134 0.90498 0.92310 0.82749 0.19227 0.24690 0.26036 1.17429 0.81404 0.74855 0.56466 0.96326 0.89532 0.79290 0.10178 0.07582 0.20263 1.17438 0.81395 0.75347 0.57191 0.90578 0.95647 0.75268 -0.08134 0.17056 0.20518 1.17444 0.81436 0.79423 0.11555 0.85378 0.86902 0.79010 0.08539 0.04295 0.13604 1.17411 0.81430 0.71784 0.74824 0.90462 0.92463 0.93790 0.16552 0.21364 0.24475 1.17440 0.81389 0.77987 0.23707 0.95232 0.80007 0.80499 -0.24575 0.04090 0.09541 1.17427 0.81391 0.73900 0.69828 0.83933 0.91547 0.87335 -0.01278 0.15798 0.16973 1.17426 0.81404 0.74620 0.53246 0.93327 0.88648 0.84335 0.10516 0.14049 0.14740 1.17432 0.81400 0.76405 0.35500 0.94609 0.81616 0.83879 -0.24755 0.06135 0.10422 1.17434 0.81400 0.75138 0.54634 0.94445 0.86514 0.82152 0.15902 0.14633 0.15304 1.17436 0.81402 0.75254 0.57587 0.93170 0.85819 0.83360 0.13054 0.16310 0.20158 0.51072 0.27613 0.50345 0.24731 0.51062 0.25383 0.50443 0.22628 0.50862 0.23008 0.51397 0.24877 0.51820 0.23416 0.49966 0.20608 0.50077 0.18205 0.50492 0.20810 0.49531 0.19915 0.49576 0.20644 0.50496 0.23348 0.51321 0.25815 0.50183 0.18215 0.50133 0.19513 0.50524 0.20796</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1958 -13.5059 0.1293</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.6839</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-249.6386 -173.8020 -198.1316</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5020 -21.0075 12.7217</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-42.4479 33.3887 9.0592 7.5020 -21.0075 12.7217</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-107.4211 -237.7162 -184.9643 145.6960 -208.2028 -128.9915 37.5998 -43.4941 -0.0615 -78.8671</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26552.3663 -5046.3854 -2111.8927 2020.9447 -2224.2910 2473.8793 1030.7512 -1730.4020 737.7184 -4953.9836 -4581.1162 -1393.3620 396.6945 -872.0032 877.0324</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-7.182573"
                                 y3="0.615171"
                                 z3="0.463335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.176894"
                                 y3="0.461486"
                                 z3="1.343004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.563836"
                                 y3="-0.343224"
                                 z3="2.990032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.606867"
                                 y3="-0.72755"
                                 z3="0.891987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.556079"
                                 y3="-0.91021"
                                 z3="0.054747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.431944"
                                 y3="0.091928"
                                 z3="0.407632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.797123"
                                 y3="1.992466"
                                 z3="1.649935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.933767"
                                 y3="4.727085"
                                 z3="-2.018742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.205834"
                                 y3="4.940825"
                                 z3="-1.928677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.143778"
                                 y3="-3.141818"
                                 z3="-0.290918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.10896"
                                 y3="-2.586272"
                                 z3="0.031718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.109381"
                                 y3="4.295118"
                                 z3="-1.693842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.418283"
                                 y3="-2.876587"
                                 z3="0.815494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.584287"
                                 y3="-2.875365"
                                 z3="-0.493121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.513084"
                                 y3="-1.515754"
                                 z3="1.52636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.71747"
                                 y3="-1.915952"
                                 z3="0.735637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.264498"
                                 y3="-1.831908"
                                 z3="0.341218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.637567"
                                 y3="-0.516756"
                                 z3="0.949109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.493984"
                                 y3="-2.546696"
                                 z3="0.426074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.243477"
                                 y3="-0.428622"
                                 z3="0.570117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.446587"
                                 y3="0.227193"
                                 z3="0.882445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.223279"
                                 y3="-2.130046"
                                 z3="-0.059146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.999504"
                                 y3="-2.71434"
                                 z3="0.847698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.389875"
                                 y3="0.492097"
                                 z3="0.274163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.558538"
                                 y3="1.260169"
                                 z3="-0.014206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.12166"
                                 y3="1.006424"
                                 z3="-0.111585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.203865"
                                 y3="2.989104"
                                 z3="-1.018006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.480458"
                                 y3="2.500101"
                                 z3="-0.654388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.028665"
                                 y3="2.252898"
                                 z3="-0.754879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.992697"
                                 y3="-3.620942"
                                 z3="1.51668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.452047"
                                 y3="-3.202047"
                                 z3="0.593471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.964485"
                                 y3="-3.654301"
                                 z3="-1.177919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.684306"
                                 y3="-1.906378"
                                 z3="-1.012245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.557404"
                                 y3="-0.96715"
                                 z3="1.510873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.845583"
                                 y3="-1.648331"
                                 z3="2.570548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.504332"
                                 y3="-3.631152"
                                 z3="0.25686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.845422"
                                 y3="-4.118497"
                                 z3="-0.289117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.304737"
                                 y3="0.120453"
                                 z3="0.498196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.45751"
                                 y3="1.30549"
                                 z3="1.070623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.276408"
                                 y3="-3.578125"
                                 z3="-0.151406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.761321"
                                 y3="-2.351474"
                                 z3="0.135562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.436068"
                                 y3="-2.610264"
                                 z3="1.857465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.813658"
                                 y3="-3.782464"
                                 z3="0.652951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.209536"
                                 y3="0.425695"
                                 z3="0.057217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.372826"
                                 y3="3.091695"
                                 z3="-0.871847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061804"
                                 y3="2.65793"
                                 z3="-1.063404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C17H17ClFN3O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.7148031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17ClFN3O6S/c1-11-9-12(3-6-16(11)29(19,26)27)21-17(23)20-7-2-8-28-15-5-4-13(22(24)25)10-14(15)18/h3-6,9-10,20-21H,2,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,20,29,26,21,14,15,19,28,16,17,27,25,24,18,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1/rA:46ClSFOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;;s10s13;s4s13;;s11;s2s16;s16s17;s17;s18s20;s5s10s11;s16;s4;s1s24;s24;s12;s25s27;s26s27;s13;s13;s14;s14;s15;s15;s19;s10;s20;s21;s11;s23;s23;s23;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.394518 9.830271 8.004054 9.108419 6.321437 12.252671 1.427889 0.000000 4.120028 9.427401 10.259162 2.493925 3.206767 10.605868 9.144393 4.185196 4.808858 4.599140 5.552130 3.780825 4.003153 3.937337 3.032731 8.408925 6.105069 7.978142 7.528645 5.595424 6.688584 4.270926 9.897472 1.421866 2.451988 0.000000 4.086885 10.941818 11.962949 4.198095 5.446264 12.075517 10.398604 2.373857 2.375390 6.890646 7.772570 1.473551 6.195578 6.106597 5.219648 10.330782 8.181037 9.712441 9.591003 7.468012 8.352800 6.555164 11.837181 2.817684 2.414947 2.433883 0.000000 2.774790 12.001641 12.900826 3.684042 6.031799 13.177910 11.521781 3.647815 2.767014 7.125318 8.352386 2.486444 5.943222 6.108145 4.975270 11.199617 8.929831 10.679281 10.352689 8.350808 9.339169 7.030683 12.697881 2.466507 1.397626 2.844228 1.414579 0.000000 4.628298 9.610026 10.619806 3.753126 4.095659 10.744560 9.151257 2.779921 3.652783 5.733325 6.415313 2.494045 5.378614 5.154131 4.431867 8.922083 6.775297 8.327405 8.183869 6.061489 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2.154726 2.186683 3.385689 1.097627 3.456021 3.909158 4.030913 2.723145 8.906176 10.302141 8.096087 10.240574 10.915543 8.850181 6.618054 7.975048 6.626063 6.548642 6.738998 7.956505 0.000000 7.945646 8.541253 8.938827 5.200192 3.239609 9.312784 9.231859 9.251871 10.186887 1.021235 2.504048 9.133214 3.063025 2.147242 4.145678 6.070181 3.911191 6.675995 4.670386 4.888227 6.219238 2.096160 7.079338 5.842774 7.156752 5.610490 7.894835 8.088437 6.751160 2.849431 3.824472 2.344327 2.966122 4.012709 4.824974 4.410890 0.000000 8.501788 4.956604 5.838011 5.985085 2.172913 6.127943 5.001247 6.746922 8.456550 4.154557 2.753596 7.179521 5.602664 5.008208 5.190925 3.981215 2.181169 3.423026 3.451331 1.089903 2.178660 2.776727 5.495365 5.711122 6.976106 4.555191 6.393178 7.282173 4.989579 5.788202 6.647454 5.940065 4.722493 4.138180 5.826580 4.355571 4.817857 0.000000 10.679733 2.860347 4.006451 8.318614 4.695767 4.208137 2.506258 7.880349 9.862301 6.542492 4.662706 8.592902 8.051794 7.511868 7.533678 3.475256 3.434906 2.174369 3.905907 2.175207 1.094648 5.160184 4.761351 7.929527 9.081191 6.691228 8.117486 9.180960 6.804448 8.128584 9.116285 8.420064 7.237150 6.444991 8.019352 5.003483 7.055761 2.523176 0.000000 9.461289 6.524300 6.949109 6.620224 3.243189 7.188355 7.396836 9.496790 10.851298 2.463154 1.022421 9.663010 4.844293 3.938985 5.477910 3.923082 2.065980 4.677660 2.512961 3.372712 4.500997 2.086745 4.904281 6.989605 8.375225 6.353162 8.597260 9.102365 7.273146 4.583623 5.788909 4.364023 4.384408 4.927319 6.112931 2.265643 2.193884 3.755298 5.486370 0.000000 14.259755 3.116443 3.495722 11.508476 7.458426 2.548327 4.700300 12.195973 14.165151 7.955949 5.658189 12.872298 10.215792 9.381370 10.401738 2.174189 4.531408 2.922051 3.286031 4.929211 4.265539 6.990822 1.104162 11.508878 12.839211 10.440780 12.251032 13.191776 10.855273 9.932769 11.254900 9.900196 9.525516 9.520844 10.905502 3.501467 7.820823 6.001353 5.016263 5.627726 0.000000 14.064652 3.125299 2.537421 11.243807 7.418228 3.224225 4.651499 12.516209 14.383592 7.896339 5.631342 13.095899 9.912864 9.325361 10.014650 2.166598 4.506311 2.905597 3.272427 4.898433 4.235425 6.946288 1.105011 11.372446 12.741821 10.407101 12.362420 13.207151 10.957001 9.488900 10.977201 9.933477 9.587070 9.148907 10.351143 3.492740 7.739683 5.969505 4.982375 5.620891 1.771359 0.000000 13.721413 4.315000 4.225291 10.861721 7.012934 4.205941 5.860381 12.492710 14.289499 7.050336 4.893975 13.008515 9.277704 8.524189 9.637891 2.166179 4.061820 3.483640 2.638083 4.899113 4.661871 6.299380 1.101523 11.069211 12.457933 10.166507 12.206432 12.989873 10.797882 8.850086 10.282272 8.967960 8.860473 8.873371 10.076341 2.347930 6.733778 5.965490 5.622558 4.612525 1.792620 1.792289 0.000000 4.993188 8.484501 9.282495 2.788191 2.125693 9.653618 8.312528 4.830742 5.771306 3.739544 4.481630 4.652746 3.597376 3.367537 2.761673 7.343499 5.019404 6.968967 6.442151 4.563140 5.719452 3.238915 8.824570 2.192111 3.452139 1.094399 3.421187 3.938079 2.160820 4.372487 4.298480 4.329188 2.609161 2.043072 3.646240 7.010432 4.757146 3.554962 5.823783 5.312806 9.391224 9.338331 9.079381 0.000000 2.927725 13.012266 13.930902 4.562494 7.120981 14.184758 12.476994 3.977059 2.428589 8.157029 9.435723 2.692042 6.869995 7.078295 5.929427 12.274169 10.015826 11.728835 11.438095 9.418735 10.378043 8.108267 13.774667 3.464584 2.180160 3.936552 2.176300 1.092517 3.449736 7.886053 6.741494 7.564320 6.213343 6.058797 6.380039 12.001204 9.103771 8.345674 10.178371 10.174297 14.253028 14.283881 14.074426 5.030279 0.000000 5.720671 8.859533 9.991944 4.665016 4.031017 9.943820 8.340731 2.440162 3.980607 5.922549 6.225327 2.696369 6.000098 5.587089 5.121790 8.373500 6.391284 7.681823 7.757156 5.543522 6.327494 5.226225 9.874122 3.449613 3.909182 2.180993 2.167986 3.446650 1.092731 6.851834 6.542005 6.377476 4.606847 4.473670 5.910276 8.501619 6.928137 4.495663 6.070090 7.131885 10.216613 10.416294 10.317338 2.502098 4.337022 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2153357 0.0475578 0.0408266</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= 306 306 306 306 306 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 23436 NPrTT= 118999 LenC2= 16601 LenP2D= 49394.</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= 340 RedAO= T EigKep= 4.31D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 307 307 307 307 307 MxSgAt= 46 MxSgA2= 46.</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">-2228.49094172426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.36579753128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.125144192983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.14849705379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.782699522516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.23782636369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089329309898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.33296551587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095139152175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.33548020943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002514693564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.40032975950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064849550065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.40939780114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009068041647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.40981054898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412747841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.40993249769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121948706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.40994104578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008548095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.40994342771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002381931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41015542881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212001099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41017231604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016887228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41017003895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002277087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41017256573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002526780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41017265053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41017265561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41017265609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41017265617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.41017265618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-2229.41017266</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">2.223871381147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.120642236108e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.773277851652e+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=      369522 IEndB=      369522 NGot=   939524096 MDV=   939287155</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939287155 LenY=   939171114</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">-8.63898034e-01 -5.31363233e+00 5.08674176e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">17 16 9 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040478178 -0.014017678 0.023764324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073592506 -0.046457826 -0.032188494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017786217 -0.053824196 0.129193065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001816287 -0.003118847 0.007529417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012680249 0.060179169 0.009056623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.157065205 -0.048385358 -0.101715508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041704831 0.188639547 0.024125604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.082162624 0.024546994 -0.046614622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.087472295 0.044046023 -0.007615396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000455904 0.013703801 0.004030149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005402104 0.006974395 -0.000670834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004269660 -0.055739623 0.044074432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006865650 -0.009794284 0.000211493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001164294 -0.002145731 -0.014461967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001282531 -0.000146208 0.018578554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005499008 -0.009968565 -0.002867363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016924289 -0.013060743 -0.003755490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061976597 -0.027335014 -0.017812997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001994106 0.010064343 0.001940312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011617735 0.007485658 -0.000803364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005964977 0.016323500 0.006470801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016261831 -0.069846779 -0.015342931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024593684 -0.010121005 -0.005270190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010720942 0.006691309 -0.002102546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031491071 0.012284485 -0.018844188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010463746 -0.005828362 0.003796585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001664669 -0.009214257 0.007558605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006185149 0.010956460 -0.007267700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006932009 0.010856439 -0.011165061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002649904 -0.000526451 -0.002146515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004632244 0.002565869 0.002537086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003151323 0.002666745 0.004017140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002407392 -0.010181866 0.003052092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002850666 -0.004881704 0.002520282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005832043 -0.004263063 -0.003568027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545299 -0.005493137 -0.001368744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004091940 -0.005414699 -0.000975261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004742508 -0.003695075 -0.000220001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000802688 -0.003539320 -0.000871317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001737721 0.001924350 0.000230071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005889978 -0.002077584 0.003279417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000578628 0.000541122 0.003551721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005404997 -0.002924108 -0.000767117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002811250 0.003105908 -0.001957252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003275776 -0.001255799 -0.000200063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003064794 -0.000298837 0.001055175</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.188639547</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033041961</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">-2229.53439371791</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443382915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040111238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53442545560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008373545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443438339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008927787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443469713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443472834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443476737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443476958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443476974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443476976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53443476977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-2229.53443477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.220995983050e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.103717911895e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.691066526173e+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=      369522 IEndB=      369522 NGot=   939524096 MDV=   939287155</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939287155 LenY=   939171114</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="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-100.716238 -88.338912 -24.255166 -18.824203 -18.809915 -18.808752 -18.793610 -18.793598 -18.779351 -14.205700 -14.090061 -14.073445 -10.079360 -10.008814 -10.007635 -9.987694 -9.987087 -9.983170 -9.977452 -9.977048 -9.975176 -9.959844 -9.954981 -9.946096 -9.944308 -9.941974 -9.938357 -9.934121 -9.918888 -9.195071 -7.929516 -7.021257 -7.007104 -7.006307 -5.949380 -5.947877 -5.946676 -1.102383 -1.056201 -1.010175 -1.001574 -0.995806 -0.946799 -0.926859 -0.916563 -0.888085 -0.833986 -0.832845 -0.789956 -0.761713 -0.748405 -0.744795 -0.731399 -0.698740 -0.690361 -0.672728 -0.653154 -0.635829 -0.615276 -0.600724 -0.590319 -0.576575 -0.570211 -0.555287 -0.537956 -0.519691 -0.512776 -0.501632 -0.485278 -0.476446 -0.473772 -0.466842 -0.463345 -0.461810 -0.453474 -0.443361 -0.436780 -0.432092 -0.430389 -0.429637 -0.418651 -0.415024 -0.409053 -0.406373 -0.402108 -0.401402 -0.396227 -0.389327 -0.378411 -0.370130 -0.367643 -0.358769 -0.355627 -0.354718 -0.347424 -0.327752 -0.323347 -0.318115 -0.315716 -0.308176 -0.306032 -0.304247 -0.286741 -0.280429 -0.277571 -0.274268 -0.267318 -0.265425 -0.262782 -0.259958 -0.251474 -0.248058 -0.240471 -0.232571 -0.224295 -0.153285 -0.132247 -0.106242 -0.082148 -0.069964 -0.069065 -0.042698 -0.033880 -0.031677 -0.018326 -0.009894 0.002887 0.022206 0.038048 0.054839 0.061906 0.065565 0.069574 0.071031 0.077009 0.081727 0.087472 0.089516 0.102622 0.109690 0.115100 0.117085 0.125478 0.132267 0.138318 0.142773 0.148731 0.153870 0.154636 0.161453 0.163563 0.174135 0.180585 0.182156 0.185484 0.193494 0.205664 0.208885 0.213803 0.216038 0.223455 0.232918 0.235543 0.241681 0.243448 0.254865 0.260607 0.261964 0.264673 0.274220 0.275913 0.283429 0.290185 0.293236 0.294019 0.306634 0.315392 0.319091 0.319632 0.321949 0.324112 0.328683 0.331122 0.334979 0.341745 0.345426 0.346997 0.353565 0.356953 0.365241 0.365657 0.368786 0.371335 0.380640 0.385315 0.386475 0.390053 0.393173 0.398097 0.411286 0.414240 0.417931 0.428468 0.439328 0.448753 0.451100 0.461397 0.469391 0.477781 0.481819 0.503362 0.508112 0.512549 0.519098 0.524530 0.528973 0.533891 0.534688 0.551794 0.572595 0.578049 0.579204 0.586925 0.593640 0.600617 0.602824 0.605432 0.610163 0.621793 0.636791 0.665304 0.667666 0.671038 0.677797 0.685301 0.690233 0.706051 0.710955 0.726029 0.727976 0.735030 0.738143 0.742000 0.751030 0.767496 0.784987 0.798775 0.805249 0.814467 0.820990 0.836725 0.842545 0.847812 0.850159 0.871647 0.879777 0.887287 0.898863 0.904062 0.916142 0.926342 0.931361 0.948857 0.958233 0.968051 0.976978 0.997840 1.006286 1.016036 1.019626 1.032828 1.033439 1.055488 1.070270 1.081609 1.083919 1.105100 1.114672 1.118053 1.121293 1.126552 1.128645 1.182838 1.209700 1.242885 1.263619 1.280777 1.290269 1.294375 1.316248 1.345028 1.371259 1.380976 1.383141 1.410454 1.441027 1.463480 1.526181 1.543562 1.713974 1.752247 1.756764 1.790079 4.984455 5.036640 5.082097 5.866223 5.900745 5.902495 7.289277 8.819773 22.224027 22.247850 22.353010 22.451780 22.506299 22.512062 22.538876 22.555442 22.561334 22.605307 22.606908 22.610232 22.613404 22.677363 22.682383 22.746018 22.755276 31.349771 31.425428 31.472012 41.390576 41.412436 41.452530 41.524765 41.533804 41.562445 52.854466 191.519050 217.723441</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">137.016894 121.098296 37.172007 29.115791 29.117576 29.117988 29.116243 29.117615 29.117082 22.046911 22.044902 22.045988 15.959776 15.956367 15.957007 15.955167 15.952165 15.958655 15.955702 15.959148 15.954448 15.953991 15.953596 15.953558 15.953946 15.954319 15.957121 15.953568 15.955097 21.398371 18.407793 20.478785 20.497772 20.498435 17.469561 17.476848 17.477392 2.490557 3.336001 2.332750 2.536816 3.191119 2.815088 2.883738 2.181547 1.954391 1.793095 1.623190 2.331973 1.662154 1.724810 1.753566 1.844941 2.046878 1.963102 1.804717 1.862882 2.069910 1.727582 1.687678 1.647305 1.609673 1.710015 1.561748 1.964097 1.383427 1.453792 2.002924 2.253108 1.483570 1.875140 1.503497 1.688493 2.097502 1.355833 1.358328 1.490266 2.121012 2.208888 1.747060 1.524497 1.626884 1.639689 1.131648 1.696809 1.606601 1.618514 1.485835 1.362926 1.256584 1.263426 1.275300 1.466578 1.455137 1.534859 2.304723 2.662360 2.549930 1.827378 1.796047 2.474953 1.924489 2.243749 2.385870 2.456647 2.305724 1.798142 1.769731 2.387133 2.189067 2.391217 1.665904 1.664227 2.582509 1.962865 3.518004 2.497838 2.477158 1.460883 2.317342 1.697439 2.016464 2.333280 2.677703 1.714715 2.559247 2.845198 2.255252 1.381931 1.809472 1.900746 1.629887 2.515901 1.268893 1.392600 1.915438 1.484866 1.359702 1.554594 1.505498 1.648557 1.631057 1.568915 1.439966 1.544726 1.747330 1.431529 0.927181 1.728369 1.665615 1.984683 1.810933 1.774528 1.744602 1.641389 1.479562 1.561853 1.396097 1.743929 1.580115 1.518839 1.517028 1.604694 1.648020 1.299181 1.585337 1.310373 1.857086 2.019856 1.634279 1.507056 1.844740 1.559417 1.547327 2.236785 1.572855 1.598668 1.964453 1.834970 1.955727 1.683549 1.761957 1.834708 1.792824 1.776490 2.027317 1.807964 2.229190 2.127844 1.782616 1.790005 2.206605 2.010521 2.107578 2.080807 2.180501 2.413673 1.915836 2.274190 2.269654 1.899959 2.213689 2.051868 1.760976 1.918350 2.232914 2.574494 1.945196 2.223726 2.376107 2.410030 2.172423 2.051295 2.188056 2.670399 2.157878 2.695328 2.604501 2.194463 2.563812 2.906836 3.074132 2.818641 2.467406 2.366196 2.383990 2.471378 2.422124 2.256504 2.340425 2.481050 2.445983 2.892949 2.656825 2.425855 2.766021 2.606499 2.628844 2.614025 2.661628 2.538379 2.368139 2.764979 2.652075 2.637355 2.806698 2.702170 2.744559 2.680322 2.366055 2.793321 3.088287 2.696438 2.765765 2.778162 2.768445 2.866785 2.713756 3.335038 2.849839 2.925999 2.795851 2.882418 3.011499 2.882853 3.249959 2.910734 2.923662 3.088765 3.019565 2.842306 2.968496 2.759048 2.922826 2.985726 2.873514 2.891460 3.011974 2.877945 2.966494 2.864325 2.724037 3.051321 2.931638 2.772438 2.762331 2.792862 3.092468 3.060706 2.970793 4.886264 3.816998 3.523862 3.244916 3.428170 4.708577 3.702167 3.452125 4.754919 5.154669 5.460183 5.423887 5.254646 13.797135 13.876708 13.877928 16.517379 16.574302 16.518483 29.702808 34.870030 57.409211 57.409469 57.394659 57.411473 57.410039 57.411683 57.407044 57.397777 57.408125 57.389467 57.397488 57.382363 57.391572 57.396112 57.399380 57.385444 57.384552 80.066631 80.071801 80.073077 105.855565 105.852368 105.852111 105.845816 105.841432 105.838393 135.457858 495.320246 561.950065</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.220995983050D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20750.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T22:08:18.000+01:00</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl S F O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">0.045678 1.251111 -0.329066 -0.232087 -0.280917 -0.530726 -0.528442 -0.192166 -0.192775 -0.400074 -0.517840 0.029859 -0.365933 -0.415424 -0.357885 0.628576 0.538323 -0.442610 -0.659359 -0.333239 -0.223035 0.324145 -0.845539 0.546827 -0.368540 -0.323114 0.373581 -0.375560 -0.435503 0.213149 0.249243 0.235546 0.269284 0.261291 0.237260 0.247647 0.294256 0.317182 0.286974 0.305541 0.297806 0.261561 0.228638 0.316015 0.303542 0.286798</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-18.80875 -18.79361 -18.79360 -18.77935 -14.20570 -14.09006 -14.07344 -10.07936 -10.00881 -10.00763 -9.98769 -9.98709 -9.98317 -9.97745 -9.97705 -9.97518 -9.95984 -9.95498 -9.94610 -9.94431 -9.94197 -9.93836 -9.93412 -9.91889 -9.19507 -7.92952 -7.02126 -7.00710 -7.00631 -5.94938 -5.94788 -5.94668 -1.10238 -1.05620 -1.01018 -1.00157 -0.99581 -0.94680 -0.92686 -0.91656 -0.88808 -0.83399 -0.83285 -0.78996 -0.76171 -0.74841 -0.74480 -0.73140 -0.69874 -0.69036 -0.67273 -0.65315 -0.63583 -0.61528 -0.60072 -0.59032 -0.57657 -0.57021 -0.55529 -0.53796 -0.51969 -0.51278 -0.50163 -0.48528 -0.47645 -0.47377 -0.46684 -0.46334 -0.46181 -0.45347 -0.44336 -0.43678 -0.43209 -0.43039 -0.42964 -0.41865 -0.41502 -0.40905 -0.40637 -0.40211 -0.40140 -0.39623 -0.38933 -0.37841 -0.37013 -0.36764 -0.35877 -0.35563 -0.35472 -0.34742 -0.32775 -0.32335 -0.31811 -0.31572 -0.30818 -0.30603 -0.30425 -0.28674 -0.28043 -0.27757 -0.27427 -0.26732 -0.26543 -0.26278 -0.25996 -0.25147 -0.24806 -0.24047 -0.23257 -0.22430</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="225">-0.15328 -0.13225 -0.10624 -0.08215 -0.06996 -0.06907 -0.04270 -0.03388 -0.03168 -0.01833 -0.00989 0.00289 0.02221 0.03805 0.05484 0.06191 0.06557 0.06957 0.07103 0.07701 0.08173 0.08747 0.08952 0.10262 0.10969 0.11510 0.11709 0.12548 0.13227 0.13832 0.14277 0.14873 0.15387 0.15464 0.16145 0.16356 0.17414 0.18059 0.18216 0.18548 0.19349 0.20566 0.20888 0.21380 0.21604 0.22346 0.23292 0.23554 0.24168 0.24345 0.25486 0.26061 0.26196 0.26467 0.27422 0.27591 0.28343 0.29019 0.29324 0.29402 0.30663 0.31539 0.31909 0.31963 0.32195 0.32411 0.32868 0.33112 0.33498 0.34175 0.34543 0.34700 0.35356 0.35695 0.36524 0.36566 0.36879 0.37133 0.38064 0.38531 0.38648 0.39005 0.39317 0.39810 0.41129 0.41424 0.41793 0.42847 0.43933 0.44875 0.45110 0.46140 0.46939 0.47778 0.48182 0.50336 0.50811 0.51255 0.51910 0.52453 0.52897 0.53389 0.53469 0.55179 0.57260 0.57805 0.57920 0.58693 0.59364 0.60062 0.60282 0.60543 0.61016 0.62179 0.63679 0.66530 0.66767 0.67104 0.67780 0.68530 0.69023 0.70605 0.71095 0.72603 0.72798 0.73503 0.73814 0.74200 0.75103 0.76750 0.78499 0.79877 0.80525 0.81447 0.82099 0.83673 0.84254 0.84781 0.85016 0.87165 0.87978 0.88729 0.89886 0.90406 0.91614 0.92634 0.93136 0.94886 0.95823 0.96805 0.97698 0.99784 1.00629 1.01604 1.01963 1.03283 1.03344 1.05549 1.07027 1.08161 1.08392 1.10510 1.11467 1.11805 1.12129 1.12655 1.12864 1.18284 1.20970 1.24289 1.26362 1.28078 1.29027 1.29437 1.31625 1.34503 1.37126 1.38098 1.38314 1.41045 1.44103 1.46348 1.52618 1.54356 1.71397 1.75225 1.75676 1.79008 4.98446 5.03664 5.08210 5.86622 5.90074 5.90249 7.28928 8.81977 22.22403 22.24785 22.35301 22.45178 22.50630 22.51206 22.53888 22.55544 22.56133 22.60531 22.60691 22.61023 22.61340 22.67736 22.68238 22.74602 22.75528 31.34977 31.42543 31.47201 41.39058 41.41244 41.45253 41.52477 41.53380 41.56245 52.85447 191.51905 217.72344</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="340">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <atom elementType="H"
                        id="a44"
                        x3="-2.20953638"
                        y3="0.42569484"
                        z3="0.0572174"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.37282646"
                        y3="3.09169501"
                        z3="-0.8718471"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.06180386"
                        y3="2.6579303"
                        z3="-1.06340439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.7148031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17ClFN3O6S/c1-11-9-12(3-6-16(11)29(19,26)27)21-17(23)20-7-2-8-28-15-5-4-13(22(24)25)10-14(15)18/h3-6,9-10,20-21H,2,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,20,29,26,21,14,15,19,28,16,17,27,25,24,18,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1/rA:46ClSFOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;;s10s13;s4s13;;s11;s2s16;s16s17;s17;s18s20;s5s10s11;s16;s4;s1s24;s24;s12;s25s27;s26s27;s13;s13;s14;s14;s15;s15;s19;s10;s20;s21;s11;s23;s23;s23;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280456</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17ClFN3O6S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-7.18257"
                        y3="0.61517"
                        z3="0.46334"/>
                  <atom elementType="S"
                        id="a2"
                        x3="6.17689"
                        y3="0.46149"
                        z3="1.3430"/>
                  <atom elementType="F"
                        id="a3"
                        x3="6.56384"
                        y3="-0.34322"
                        z3="2.99003"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.60687"
                        y3="-0.72755"
                        z3="0.89199"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.55608"
                        y3="-0.91021"
                        z3="0.05475"/>
                  <atom elementType="O"
                        id="a6"
                        x3="7.43194"
                        y3="0.09193"
                        z3="0.40763"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.79712"
                        y3="1.99247"
                        z3="1.64994"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.93377"
                        y3="4.72709"
                        z3="-2.01874"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-5.20583"
                        y3="4.94083"
                        z3="-1.92868"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-1.14378"
                        y3="-3.14182"
                        z3="-0.29092"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.10896"
                        y3="-2.58627"
                        z3="0.03172"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-4.10938"
                        y3="4.29512"
                        z3="-1.69384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.41828"
                        y3="-2.87659"
                        z3="0.81549"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.58429"
                        y3="-2.87537"
                        z3="-0.49312"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.51308"
                        y3="-1.51575"
                        z3="1.52636"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.71747"
                        y3="-1.91595"
                        z3="0.73564"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2645"
                        y3="-1.83191"
                        z3="0.34122"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.63757"
                        y3="-0.51676"
                        z3="0.94911"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.49398"
                        y3="-2.5467"
                        z3="0.42607"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.24348"
                        y3="-0.42862"
                        z3="0.57012"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.44659"
                        y3="0.22719"
                        z3="0.88245"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.22328"
                        y3="-2.13005"
                        z3="-0.05915"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.9995"
                        y3="-2.71434"
                        z3="0.8477"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.38987"
                        y3="0.4921"
                        z3="0.27416"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.55854"
                        y3="1.26017"
                        z3="-0.01421"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.12166"
                        y3="1.00642"
                        z3="-0.11159"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.20387"
                        y3="2.9891"
                        z3="-1.01801"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.48046"
                        y3="2.5001"
                        z3="-0.65439"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.02867"
                        y3="2.2529"
                        z3="-0.75488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.9927"
                        y3="-3.62094"
                        z3="1.51668"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.45205"
                        y3="-3.20205"
                        z3="0.59347"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.96449"
                        y3="-3.6543"
                        z3="-1.17792"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.68431"
                        y3="-1.90638"
                        z3="-1.01225"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.5574"
                        y3="-0.96715"
                        z3="1.51087"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.84558"
                        y3="-1.64833"
                        z3="2.57055"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.50433"
                        y3="-3.63115"
                        z3="0.25686"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.84542"
                        y3="-4.1185"
                        z3="-0.28912"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.30474"
                        y3="0.12045"
                        z3="0.4982"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.45751"
                        y3="1.30549"
                        z3="1.07062"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.27641"
                        y3="-3.57812"
                        z3="-0.15141"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.76132"
                        y3="-2.35147"
                        z3="0.13556"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.43607"
                        y3="-2.61026"
                        z3="1.85747"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.81366"
                        y3="-3.78246"
                        z3="0.65295"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.20954"
                        y3="0.4257"
                        z3="0.05722"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.37283"
                        y3="3.0917"
                        z3="-0.87185"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.0618"
                        y3="2.65793"
                        z3="-1.0634"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C17H17ClFN3O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">428.7148031999998</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/C17H17ClFN3O6S/c1-11-9-12(3-6-16(11)29(19,26)27)21-17(23)20-7-2-8-28-15-5-4-13(22(24)25)10-14(15)18/h3-6,9-10,20-21H,2,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,20,29,26,21,14,15,19,28,16,17,27,25,24,18,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1/rA:46ClSFOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;;s10s13;s4s13;;s11;s2s16;s16s17;s17;s18s20;s5s10s11;s16;s4;s1s24;s24;s12;s25s27;s26s27;s13;s13;s14;s14;s15;s15;s19;s10;s20;s21;s11;s23;s23;s23;s26;s28;s29;/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-29431.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=000280456-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">000280456</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 32 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">3 0 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000309 0.000070 0.098532 0.025232</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">-3.553511e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2895.5822382133</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">788</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">115</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">115</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="Cl"
                                 id="a1"
                                 x3="-7.182573"
                                 y3="0.615171"
                                 z3="0.463335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.176894"
                                 y3="0.461486"
                                 z3="1.343004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="6.563836"
                                 y3="-0.343224"
                                 z3="2.990032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.606867"
                                 y3="-0.72755"
                                 z3="0.891987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.556079"
                                 y3="-0.91021"
                                 z3="0.054747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.431944"
                                 y3="0.091928"
                                 z3="0.407632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.797123"
                                 y3="1.992466"
                                 z3="1.649935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.933767"
                                 y3="4.727085"
                                 z3="-2.018742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.205834"
                                 y3="4.940825"
                                 z3="-1.928677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.143778"
                                 y3="-3.141818"
                                 z3="-0.290918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.10896"
                                 y3="-2.586272"
                                 z3="0.031718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.109381"
                                 y3="4.295118"
                                 z3="-1.693842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.418283"
                                 y3="-2.876587"
                                 z3="0.815494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.584287"
                                 y3="-2.875365"
                                 z3="-0.493121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.513084"
                                 y3="-1.515754"
                                 z3="1.52636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.71747"
                                 y3="-1.915952"
                                 z3="0.735637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.264498"
                                 y3="-1.831908"
                                 z3="0.341218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.637567"
                                 y3="-0.516756"
                                 z3="0.949109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.493984"
                                 y3="-2.546696"
                                 z3="0.426074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.243477"
                                 y3="-0.428622"
                                 z3="0.570117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.446587"
                                 y3="0.227193"
                                 z3="0.882445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.223279"
                                 y3="-2.130046"
                                 z3="-0.059146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.999504"
                                 y3="-2.71434"
                                 z3="0.847698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.389875"
                                 y3="0.492097"
                                 z3="0.274163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.558538"
                                 y3="1.260169"
                                 z3="-0.014206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.12166"
                                 y3="1.006424"
                                 z3="-0.111585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.203865"
                                 y3="2.989104"
                                 z3="-1.018006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.480458"
                                 y3="2.500101"
                                 z3="-0.654388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.028665"
                                 y3="2.252898"
                                 z3="-0.754879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.992697"
                                 y3="-3.620942"
                                 z3="1.51668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.452047"
                                 y3="-3.202047"
                                 z3="0.593471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.964485"
                                 y3="-3.654301"
                                 z3="-1.177919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.684306"
                                 y3="-1.906378"
                                 z3="-1.012245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.557404"
                                 y3="-0.96715"
                                 z3="1.510873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.845583"
                                 y3="-1.648331"
                                 z3="2.570548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.504332"
                                 y3="-3.631152"
                                 z3="0.25686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.845422"
                                 y3="-4.118497"
                                 z3="-0.289117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.304737"
                                 y3="0.120453"
                                 z3="0.498196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.45751"
                                 y3="1.30549"
                                 z3="1.070623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.276408"
                                 y3="-3.578125"
                                 z3="-0.151406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.761321"
                                 y3="-2.351474"
                                 z3="0.135562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.436068"
                                 y3="-2.610264"
                                 z3="1.857465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.813658"
                                 y3="-3.782464"
                                 z3="0.652951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.209536"
                                 y3="0.425695"
                                 z3="0.057217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.372826"
                                 y3="3.091695"
                                 z3="-0.871847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.061804"
                                 y3="2.65793"
                                 z3="-1.063404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C17H17ClFN3O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.7148031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17ClFN3O6S/c1-11-9-12(3-6-16(11)29(19,26)27)21-17(23)20-7-2-8-28-15-5-4-13(22(24)25)10-14(15)18/h3-6,9-10,20-21H,2,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,20,29,26,21,14,15,19,28,16,17,27,25,24,18,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1/rA:46ClSFOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;;s10s13;s4s13;;s11;s2s16;s16s17;s17;s18s20;s5s10s11;s16;s4;s1s24;s24;s12;s25s27;s26s27;s13;s13;s14;s14;s15;s15;s19;s10;s20;s21;s11;s23;s23;s23;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 13.389279 0.000000 14.009514 1.873495 0.000000 2.936138 10.858486 11.372515 0.000000 6.812059 6.991000 7.722083 4.140437 0.000000 14.623987 1.608305 2.758942 12.076387 8.058370 0.000000 13.106390 1.606964 2.799849 10.780352 7.164728 2.797857 0.000000 6.412558 10.606640 11.874355 6.405049 6.460019 11.611199 9.857270 0.000000 5.323580 12.662341 13.807245 6.359668 7.732322 13.736214 11.940031 2.283875 0.000000 7.151986 8.321402 8.831992 4.384169 2.333441 9.191740 8.848948 8.252822 9.193023 0.000000 8.898598 6.057413 6.598375 6.071704 2.362640 6.877077 6.749988 8.604256 10.018830 2.342553 0.000000 5.257369 11.389759 12.544738 5.671084 6.540563 12.461348 10.706160 1.293918 1.293945 8.128408 8.806939 0.000000 5.146481 10.172926 10.525647 2.457019 3.554938 11.256370 10.455988 8.129174 8.475715 2.543200 4.603750 7.629399 0.000000 5.851742 9.553231 10.110996 3.259212 2.876738 10.485279 9.926555 7.761888 8.368163 1.478834 3.741538 7.428558 1.551781 0.000000 4.374473 9.891348 10.249950 1.489985 3.358006 11.118895 9.950017 7.202527 7.515989 3.400029 4.974259 6.670195 1.538241 2.605669 0.000000 12.169296 2.855000 3.311320 9.401064 5.411603 3.392276 4.156600 10.500380 12.352567 6.075425 3.737135 11.063140 8.192660 7.466323 8.278129 0.000000 9.759624 4.644359 5.264666 6.981304 2.981149 5.514350 5.368241 8.695502 10.335773 3.705645 1.414257 9.072389 5.797438 5.029477 5.906350 2.485901 0.000000 11.884147 1.865915 2.811760 9.247013 5.284756 2.910711 2.851653 9.676317 11.617202 6.469356 4.192323 10.327072 8.395438 7.732932 8.231909 1.417640 2.780398 0.000000 11.134975 4.133754 4.566526 8.315657 4.383946 4.740275 5.235100 10.010045 11.717280 4.730442 2.417731 10.445842 6.931083 6.156161 7.167459 1.410881 1.424696 2.387887 0.000000 9.484267 4.106265 4.952654 6.864413 2.887048 5.217045 4.433517 7.751604 9.516678 4.424512 2.496489 8.233956 6.173190 5.515826 5.935845 2.891399 1.421987 2.425504 2.463890 0.000000 10.644493 2.778774 3.805856 8.109855 4.242653 4.015821 3.038133 8.329155 10.246225 5.813645 3.755506 8.959795 7.534213 6.920223 7.203437 2.495950 2.435192 1.405823 2.811580 1.405388 0.000000 7.499398 7.045870 7.652134 4.699733 1.269538 7.984829 7.494085 7.629352 8.849758 1.387343 1.411120 7.684839 3.395640 2.513602 3.703242 5.008844 2.537363 5.219876 3.771880 3.061977 4.462184 0.000000 13.601490 3.219110 3.245036 10.790941 6.845387 3.181302 4.778971 11.974749 13.851693 7.246079 4.959803 12.561110 9.419240 8.689372 9.611791 1.514461 3.871108 2.587379 2.546272 4.405598 3.895024 6.315599 0.000000 2.801802 10.620733 11.316249 1.384316 4.088105 11.829343 10.388397 5.031181 5.030852 4.905283 6.306530 4.291234 3.547543 3.897265 2.523534 9.431617 7.048842 9.108680 8.450596 6.703482 7.864497 4.934293 10.888038 0.000000 1.811507 11.840620 12.591595 2.382832 5.453430 13.049726 11.500290 4.788225 4.163752 6.240526 7.697581 3.759275 4.730945 5.116461 3.776635 10.781760 8.419451 10.394518 9.830271 8.004054 9.108419 6.321437 12.252671 1.427888 0.000000 4.120027 9.427401 10.259162 2.493925 3.206768 10.605868 9.144393 4.185197 4.808858 4.599140 5.552130 3.780825 4.003153 3.937337 3.032731 8.408925 6.105068 7.978142 7.528644 5.595424 6.688585 4.270926 9.897471 1.421866 2.451988 0.000000 4.086885 10.941818 11.962950 4.198095 5.446264 12.075518 10.398604 2.373857 2.375390 6.890645 7.772570 1.473552 6.195578 6.106598 5.219648 10.330782 8.181037 9.712441 9.591002 7.468012 8.352801 6.555164 11.837181 2.817684 2.414947 2.433883 0.000000 2.774790 12.001641 12.900826 3.684042 6.031799 13.177910 11.521781 3.647815 2.767014 7.125318 8.352387 2.486444 5.943222 6.108146 4.975270 11.199617 8.929831 10.679282 10.352689 8.350809 9.339170 7.030683 12.697881 2.466507 1.397627 2.844228 1.414578 0.000000 4.628298 9.610025 10.619806 3.753127 4.095660 10.744560 9.151256 2.779920 3.652782 5.733325 6.415313 2.494045 5.378614 5.154131 4.431868 8.922082 6.775297 8.327405 8.183868 6.061489 6.979484 5.250184 10.428305 2.451987 2.816800 1.405764 1.411499 2.466272 0.000000 6.050558 10.038814 10.209874 3.371573 3.927139 11.121535 10.430199 9.065993 9.490644 2.629728 4.483218 8.615013 1.107632 2.182197 2.168574 7.934967 5.676306 8.257060 6.664867 6.205192 7.528265 3.517908 9.062513 4.518080 5.722971 4.907178 7.182219 6.954830 6.297878 0.000000 4.695089 11.267549 11.630393 2.497242 4.552066 12.333452 11.538829 8.485279 8.557791 3.424969 5.623126 7.845808 1.106294 2.185390 2.143716 9.260361 6.859511 9.484638 7.974767 7.247239 8.615777 4.411074 10.466012 3.708439 4.637345 4.469705 6.402250 5.926995 5.796593 1.776933 0.000000 6.222087 10.337290 10.914392 3.943070 3.853559 11.163957 10.800394 8.423512 8.914229 2.089111 4.381422 8.047995 2.187342 1.104645 3.491056 8.105306 5.742052 8.494683 6.746214 6.370518 7.772576 3.330048 9.237952 4.618755 5.677619 4.783736 6.759916 6.669398 5.922675 2.694953 2.356947 0.000000 5.363763 9.469680 10.197539 2.951606 2.580731 10.409025 9.706844 6.714023 7.354056 2.102344 3.992616 6.399529 2.195600 1.103825 2.698884 7.605358 5.131088 7.706347 6.375738 5.382442 6.762383 2.648599 8.917441 3.211930 4.391391 3.080078 5.125899 5.231021 4.181435 3.070879 2.716982 1.777972 0.000000 4.999326 8.851957 9.261437 2.154235 2.475651 10.105734 8.864355 6.710003 7.331361 3.158159 4.272199 6.353762 2.206947 2.767309 1.102057 7.377331 5.036530 7.230909 6.347523 4.921737 6.153802 3.043916 8.758604 2.648925 4.036536 2.616438 4.975742 5.025379 3.965404 2.689261 3.070189 3.823101 2.695251 0.000000 4.549647 10.315437 10.499299 2.060330 4.206532 11.614186 10.348174 7.908155 8.093842 4.209304 5.645608 7.319781 2.184356 3.533065 1.103839 8.761529 6.506666 8.710532 7.699031 6.524267 7.716413 4.502047 10.051384 3.186074 4.251416 3.842607 5.874682 5.502955 5.190897 2.393584 2.586632 4.341803 3.775124 1.801756 0.000000 11.501471 5.007193 5.257496 8.638625 4.891964 5.413889 6.230781 10.792943 12.414602 4.705787 2.623027 11.162420 6.985989 6.181017 7.438459 2.154726 2.186683 3.385689 1.097627 3.456021 3.909158 4.030913 2.723145 8.906177 10.302141 8.096088 10.240575 10.915543 8.850181 6.618054 7.975049 6.626064 6.548642 6.738998 7.956506 0.000000 7.945645 8.541252 8.938826 5.200192 3.239609 9.312783 9.231858 9.251871 10.186887 1.021235 2.504048 9.133214 3.063025 2.147242 4.145678 6.070181 3.911191 6.675995 4.670386 4.888226 6.219238 2.096160 7.079337 5.842774 7.156751 5.610489 7.894834 8.088437 6.751160 2.849430 3.824472 2.344328 2.966122 4.012709 4.824974 4.410891 0.000000 8.501788 4.956603 5.838010 5.985085 2.172913 6.127943 5.001247 6.746922 8.456550 4.154556 2.753596 7.179522 5.602664 5.008208 5.190924 3.981215 2.181169 3.423027 3.451331 1.089903 2.178661 2.776726 5.495365 5.711122 6.976106 4.555191 6.393178 7.282173 4.989578 5.788202 6.647454 5.940066 4.722493 4.138179 5.826580 4.355571 4.817857 0.000000 10.679733 2.860347 4.006451 8.318614 4.695767 4.208137 2.506258 7.880350 9.862301 6.542491 4.662705 8.592903 8.051794 7.511868 7.533677 3.475256 3.434905 2.174369 3.905907 2.175207 1.094648 5.160183 4.761351 7.929528 9.081191 6.691228 8.117487 9.180960 6.804447 8.128583 9.116285 8.420065 7.237150 6.444991 8.019352 5.003482 7.055760 2.523176 0.000000 9.461289 6.524299 6.949109 6.620224 3.243189 7.188354 7.396836 9.496791 10.851298 2.463154 1.022421 9.663011 4.844293 3.938985 5.477911 3.923082 2.065980 4.677660 2.512961 3.372712 4.500997 2.086745 4.904281 6.989605 8.375225 6.353163 8.597260 9.102366 7.273147 4.583623 5.788909 4.364024 4.384408 4.927319 6.112931 2.265643 2.193884 3.755298 5.486370 0.000000 14.259754 3.116443 3.495721 11.508475 7.458426 2.548327 4.700300 12.195973 14.165151 7.955949 5.658189 12.872298 10.215791 9.381369 10.401738 2.174189 4.531408 2.922051 3.286031 4.929210 4.265539 6.990821 1.104162 11.508878 12.839210 10.440779 12.251032 13.191776 10.855273 9.932769 11.254900 9.900197 9.525515 9.520844 10.905502 3.501466 7.820822 6.001353 5.016263 5.627725 0.000000 14.064651 3.125298 2.537421 11.243806 7.418227 3.224225 4.651499 12.516209 14.383591 7.896339 5.631342 13.095899 9.912864 9.325360 10.014650 2.166598 4.506311 2.905597 3.272427 4.898433 4.235425 6.946287 1.105011 11.372446 12.741820 10.407101 12.362420 13.207151 10.957000 9.488900 10.977201 9.933477 9.587070 9.148906 10.351142 3.492739 7.739682 5.969505 4.982375 5.620890 1.771359 0.000000 13.721413 4.315000 4.225291 10.861721 7.012934 4.205942 5.860381 12.492710 14.289499 7.050336 4.893975 13.008515 9.277703 8.524189 9.637891 2.166179 4.061820 3.483640 2.638083 4.899113 4.661871 6.299379 1.101523 11.069211 12.457933 10.166507 12.206433 12.989874 10.797882 8.850085 10.282272 8.967960 8.860472 8.873370 10.076341 2.347929 6.733777 5.965491 5.622558 4.612524 1.792621 1.792289 0.000000 4.993188 8.484500 9.282494 2.788191 2.125692 9.653617 8.312527 4.830742 5.771306 3.739544 4.481630 4.652747 3.597377 3.367537 2.761674 7.343499 5.019403 6.968967 6.442151 4.563140 5.719452 3.238915 8.824569 2.192112 3.452139 1.094400 3.421187 3.938080 2.160820 4.372487 4.298481 4.329189 2.609161 2.043072 3.646240 7.010432 4.757146 3.554961 5.823782 5.312806 9.391224 9.338330 9.079380 0.000000 2.927725 13.012265 13.930901 4.562494 7.120981 14.184757 12.476993 3.977059 2.428588 8.157028 9.435723 2.692041 6.869995 7.078295 5.929427 12.274168 10.015825 11.728834 11.438094 9.418735 10.378043 8.108267 13.774666 3.464584 2.180161 3.936551 2.176299 1.092517 3.449735 7.886053 6.741494 7.564320 6.213343 6.058797 6.380038 12.001204 9.103771 8.345674 10.178370 10.174297 14.253027 14.283881 14.074426 5.030278 0.000000 5.720671 8.859532 9.991943 4.665016 4.031016 9.943820 8.340730 2.440162 3.980607 5.922549 6.225327 2.696369 6.000098 5.587089 5.121790 8.373500 6.391283 7.681823 7.757155 5.543522 6.327494 5.226224 9.874122 3.449613 3.909182 2.180992 2.167986 3.446650 1.092730 6.851834 6.542005 6.377477 4.606846 4.473670 5.910276 8.501619 6.928136 4.495663 6.070090 7.131885 10.216613 10.416294 10.317337 2.502097 4.337022 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17ClFN3O6S</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="Cl"
                                 id="a1"
                                 x3="-6.857285"
                                 y3="-0.977938"
                                 z3="0.99908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="6.2627"
                                 y3="1.636683"
                                 z3="0.449047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.026481"
                                 y3="0.681111"
                                 z3="1.868027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.034428"
                                 y3="-1.779676"
                                 z3="0.901115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.184249"
                                 y3="-0.940278"
                                 z3="-0.369613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="7.422179"
                                 y3="1.704194"
                                 z3="-0.663471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.637395"
                                 y3="2.978685"
                                 z3="1.073831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.885963"
                                 y3="4.303666"
                                 z3="-1.097773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-6.120454"
                                 y3="4.001049"
                                 z3="-0.735067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.366245"
                                 y3="-3.16088"
                                 z3="-1.062976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.756702"
                                 y3="-2.188235"
                                 z3="-0.87694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.896947"
                                 y3="3.579972"
                                 z3="-0.739444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.470827"
                                 y3="-3.577956"
                                 z3="0.302547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.844882"
                                 y3="-3.184966"
                                 z3="-1.061923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.729657"
                                 y3="-2.402796"
                                 z3="1.260768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.226499"
                                 y3="-0.871712"
                                 z3="-0.437107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.77395"
                                 y3="-1.260578"
                                 z3="-0.553238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.904951"
                                 y3="0.423637"
                                 z3="0.040786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.119094"
                                 y3="-1.695116"
                                 z3="-0.730782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.510913"
                                 y3="0.049027"
                                 z3="-0.065595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.594021"
                                 y3="0.891694"
                                 z3="0.237564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.361598"
                                 y3="-2.023995"
                                 z3="-0.742891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.642822"
                                 y3="-1.379688"
                                 z3="-0.609102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.149099"
                                 y3="-0.458914"
                                 z3="0.502655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.474144"
                                 y3="0.072884"
                                 z3="0.485026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.07288"
                                 y3="0.37399"
                                 z3="0.090675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.638338"
                                 y3="2.193359"
                                 z3="-0.313085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.730745"
                                 y3="1.386574"
                                 z3="0.082865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.316722"
                                 y3="1.697722"
                                 z3="-0.314846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.813833"
                                 y3="-4.314862"
                                 z3="0.80472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.441586"
                                 y3="-4.080292"
                                 z3="0.131752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.157342"
                                 y3="-3.907361"
                                 z3="-1.837006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.204353"
                                 y3="-2.190314"
                                 z3="-1.377959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.911634"
                                 y3="-1.664396"
                                 z3="1.249226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.880173"
                                 y3="-2.770692"
                                 z3="2.290554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.31772"
                                 y3="-2.709692"
                                 z3="-1.099519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.114777"
                                 y3="-4.036599"
                                 z3="-1.274291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.482217"
                                 y3="0.385149"
                                 z3="0.063615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.419902"
                                 y3="1.901914"
                                 z3="0.621482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.087734"
                                 y3="-3.077271"
                                 z3="-1.258226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.211463"
                                 y3="-0.750176"
                                 z3="-1.315881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.187611"
                                 y3="-1.347033"
                                 z3="0.351724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.644249"
                                 y3="-2.417083"
                                 z3="-0.97946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.050252"
                                 y3="-0.013978"
                                 z3="0.052961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.743141"
                                 y3="1.797124"
                                 z3="0.073028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.500786"
                                 y3="2.347472"
                                 z3="-0.640627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C17H17ClFN3O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">428.7148031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17ClFN3O6S/c1-11-9-12(3-6-16(11)29(19,26)27)21-17(23)20-7-2-8-28-15-5-4-13(22(24)25)10-14(15)18/h3-6,9-10,20-21H,2,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,13,20,29,26,21,14,15,19,28,16,17,27,25,24,18,22,1,3,10,11,12,5,8,9,6,7,4,2/E:(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1,27.1/rA:46ClSFOO1O1O1O1O1NNNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;;;s8s9;;s10s13;s4s13;;s11;s2s16;s16s17;s17;s18s20;s5s10s11;s16;s4;s1s24;s24;s12;s25s27;s26s27;s13;s13;s14;s14;s15;s15;s19;s10;s20;s21;s11;s23;s23;s23;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2153357 0.0475578 0.0408266</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= 23436 NPrTT= 118999 LenC2= 16601 LenP2D= 49394.</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= 340 RedAO= T EigKep= 4.31D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 307 307 307 307 307 MxSgAt= 46 MxSgA2= 46.</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">-2228.54113838585</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2227.66408096881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.877057417046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.34050611630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.676425147490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2226.15023470602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.190271410274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.18554592058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.035311214558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.09826218510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087283735476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.38110423084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282842045737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.47442645587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093322225033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.46689570651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007530749361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.52011602943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053220322916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53325520227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013139172845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53368412971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000428927439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53412518268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000441052972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53414740903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022226344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53432050899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173099962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53432751675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007007761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53431322151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014295247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53432919488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015973377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53433498880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005793916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53433512273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53433513810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53433513893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53433513943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.53433513939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2229.53433514</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.220996423453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.103718026532e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.691067268518e+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=      370078 IEndB=      370078 NGot=   939524096 MDV=   939286599</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939286599 LenY=   939170558</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523292 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 580000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 1.07D+03 2.13D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 1.10D+03 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 2.23D+00 1.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 3.55D-03 6.99D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">121 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 9.84D-07 1.09D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 1.01D-10 9.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 2.37D-14 2.52D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.28D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 705 with 141 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 293.94 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">393.041 24.414 333.925 -1.040 -7.478 154.857</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">736.296 30.529 740.014 -37.999 -26.619 318.184</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">PT7027.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T22:37:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="115">-100.71623 -88.33889 -24.25516 -18.82418 -18.80991 -18.80875 -18.79361 -18.79359 -18.77935 -14.20570 -14.09006 -14.07345 -10.07936 -10.00881 -10.00764 -9.98769 -9.98707 -9.98316 -9.97745 -9.97705 -9.97517 -9.95984 -9.95498 -9.94609 -9.94431 -9.94197 -9.93836 -9.93412 -9.91889 -9.19506 -7.92950 -7.02125 -7.00709 -7.00630 -5.94937 -5.94786 -5.94666 -1.10238 -1.05620 -1.01018 -1.00156 -0.99581 -0.94680 -0.92686 -0.91656 -0.88808 -0.83398 -0.83284 -0.78995 -0.76171 -0.74840 -0.74480 -0.73140 -0.69874 -0.69036 -0.67273 -0.65315 -0.63583 -0.61528 -0.60072 -0.59032 -0.57657 -0.57021 -0.55529 -0.53795 -0.51969 -0.51277 -0.50163 -0.48528 -0.47644 -0.47376 -0.46684 -0.46334 -0.46181 -0.45347 -0.44336 -0.43678 -0.43209 -0.43039 -0.42964 -0.41865 -0.41502 -0.40905 -0.40638 -0.40211 -0.40140 -0.39622 -0.38932 -0.37841 -0.37013 -0.36764 -0.35877 -0.35563 -0.35472 -0.34742 -0.32775 -0.32334 -0.31812 -0.31571 -0.30817 -0.30603 -0.30424 -0.28674 -0.28043 -0.27755 -0.27427 -0.26732 -0.26543 -0.26278 -0.25996 -0.25147 -0.24805 -0.24047 -0.23257 -0.22429</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="225">-0.15328 -0.13224 -0.10624 -0.08215 -0.06996 -0.06906 -0.04269 -0.03388 -0.03167 -0.01833 -0.00989 0.00292 0.02221 0.03804 0.05483 0.06191 0.06556 0.06958 0.07102 0.07701 0.08173 0.08747 0.08951 0.10262 0.10968 0.11510 0.11709 0.12549 0.13226 0.13832 0.14278 0.14874 0.15381 0.15464 0.16146 0.16357 0.17414 0.18059 0.18215 0.18548 0.19349 0.20566 0.20885 0.21381 0.21604 0.22344 0.23287 0.23557 0.24170 0.24346 0.25485 0.26060 0.26197 0.26470 0.27422 0.27594 0.28342 0.29020 0.29325 0.29402 0.30661 0.31540 0.31909 0.31964 0.32197 0.32412 0.32869 0.33113 0.33498 0.34178 0.34543 0.34701 0.35360 0.35698 0.36523 0.36566 0.36879 0.37135 0.38068 0.38530 0.38649 0.39007 0.39318 0.39812 0.41130 0.41427 0.41794 0.42845 0.43933 0.44877 0.45108 0.46139 0.46942 0.47780 0.48185 0.50336 0.50814 0.51260 0.51908 0.52456 0.52894 0.53390 0.53469 0.55182 0.57261 0.57805 0.57920 0.58693 0.59367 0.60063 0.60285 0.60545 0.61019 0.62181 0.63680 0.66534 0.66764 0.67106 0.67781 0.68529 0.69025 0.70607 0.71097 0.72607 0.72797 0.73504 0.73814 0.74200 0.75103 0.76749 0.78499 0.79881 0.80526 0.81447 0.82103 0.83674 0.84257 0.84784 0.85017 0.87167 0.87977 0.88728 0.89886 0.90411 0.91612 0.92634 0.93138 0.94885 0.95828 0.96807 0.97699 0.99781 1.00631 1.01600 1.01965 1.03284 1.03346 1.05548 1.07026 1.08157 1.08390 1.10509 1.11466 1.11806 1.12131 1.12653 1.12864 1.18284 1.20970 1.24290 1.26360 1.28075 1.29029 1.29436 1.31622 1.34505 1.37131 1.38098 1.38314 1.41046 1.44104 1.46350 1.52620 1.54354 1.71401 1.75225 1.75678 1.79010 4.98441 5.03663 5.08206 5.86621 5.90076 5.90249 7.28930 8.81976 22.22403 22.24785 22.35301 22.45178 22.50630 22.51206 22.53887 22.55545 22.56134 22.60531 22.60691 22.61023 22.61341 22.67736 22.68239 22.74602 22.75528 31.34978 31.42543 31.47201 41.39058 41.41244 41.45253 41.52477 41.53383 41.56245 52.85447 191.51907 217.72345</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl S F O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.011306 1.071217 -0.349862 -0.253630 -0.313081 -0.476839 -0.480138 -0.214806 -0.215101 -0.403728 -0.502278 0.019136 -0.349041 -0.389538 -0.322906 0.592598 0.529918 -0.328963 -0.644090 -0.343866 -0.224099 0.320209 -0.801938 0.517790 -0.303215 -0.330044 0.400955 -0.369475 -0.398845 0.204368 0.243759 0.231860 0.264987 0.251224 0.236246 0.235434 0.297193 0.319215 0.294512 0.303166 0.277051 0.276758 0.220706 0.318728 0.310812 0.288945</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl S F O O O O O O N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.011306 1.071217 -0.349862 -0.253630 -0.313081 -0.476839 -0.480138 -0.214806 -0.215101 -0.106535 -0.199113 0.019136 0.099086 0.107309 0.164564 0.592598 0.529918 -0.328963 -0.408656 -0.024650 0.070413 0.320209 -0.027423 0.517790 -0.303215 -0.011315 0.400955 -0.058663 -0.109900</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.97405360e-01 -5.77164692e+00 -9.45937606e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.93041136e+02 2.44138818e+01 3.33925032e+02 -1.03950750e+00 -7.47841018e+00 1.54856528e+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">-6.8792 -4.1252 -0.0013 0.0008 0.0019 1.0155 3.2179 11.1384 19.5659</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">-5.4066 11.0348 19.5410 25.3181 33.0379 48.8494 54.7786 60.1256 71.1511 80.2804 92.8087 99.4668 111.9922 119.7235 139.7924 162.9556 165.8386 172.9478 179.3787 195.0230 221.5194 227.5087 252.5902 261.7547 273.3474 277.4799 297.6391 311.6790 324.7685 329.2323 339.1685 353.7533 377.7639 397.8199 419.8031 428.4639 445.3265 447.6020 464.2973 479.1919 495.4505 523.7022 530.9490 550.6300 552.7687 572.5335 614.8737 617.3116 638.0108 675.1585 688.6113 690.1333 702.7969 710.4247 726.9279 730.5420 757.2488 825.5102 834.1233 850.6709 851.4730 858.1449 863.6614 880.4408 899.0237 919.0509 927.8106 958.2003 981.8301 985.8880 989.7725 994.2483 997.8467 1027.5054 1028.4893 1052.5129 1073.6295 1100.3437 1103.0725 1112.4478 1146.8099 1152.9787 1195.7148 1206.4037 1211.6646 1218.0607 1235.5653 1261.4563 1267.1767 1275.7658 1300.4890 1311.5094 1350.5767 1353.4917 1361.5310 1362.9999 1372.6328 1390.6220 1395.2336 1412.5625 1418.0188 1437.0372 1454.1220 1459.2183 1463.8633 1476.1854 1485.7031 1487.4185 1499.8547 1514.6039 1576.4767 1587.0056 1598.4463 1603.8398 1644.6492 2994.7085 2996.2008 3018.7941 3027.9050 3058.7039 3080.3574 3082.2113 3102.5556 3106.9833 3117.1229 3143.4256 3160.1149 3186.4275 3188.7319 3207.6468 3525.4733 3546.8331</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">9.1465 6.7918 9.5741 5.9391 8.5341 6.7353 4.8640 9.9834 5.2627 5.8418 8.6213 7.2193 1.3167 4.4883 7.4485 5.8905 12.0742 5.5761 4.5750 6.2308 3.5074 7.4647 3.8929 3.8243 6.4589 5.2744 5.8834 7.9208 9.1097 4.3242 5.6499 3.9424 3.6386 1.8709 5.3671 2.6965 3.0185 3.4999 3.3938 4.7347 4.3835 8.5898 4.7600 5.4932 7.2726 2.4955 7.1417 1.4681 6.0892 6.6318 4.5733 6.9608 5.5295 3.7752 7.0459 5.0845 4.9941 4.0192 3.5347 5.1476 1.5223 2.0026 1.6732 1.6199 3.5807 1.4216 2.5204 4.3864 7.1289 6.1403 1.3334 1.4374 2.0244 2.8029 2.0261 1.5296 2.6403 2.5204 3.3534 2.6820 1.4509 1.3127 1.6315 1.5785 3.8817 1.4388 1.7128 1.7005 1.6848 1.6407 1.1610 2.1736 2.5720 1.8994 1.8251 2.2639 1.3180 8.1642 3.6721 1.2775 5.4362 1.0843 1.1401 1.1283 2.1192 2.5585 1.1556 1.1889 1.6145 2.4397 7.6909 5.1461 7.0122 6.3336 4.0030 1.0617 1.0370 1.0627 1.0605 1.0983 1.0971 1.1037 1.1073 1.1003 1.0915 1.0923 1.0916 1.0939 1.0933 1.0947 1.0764 1.0775</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0002 0.0005 0.0022 0.0022 0.0055 0.0095 0.0086 0.0213 0.0157 0.0222 0.0438 0.0421 0.0097 0.0379 0.0858 0.0922 0.1957 0.0983 0.0867 0.1396 0.1014 0.2276 0.1463 0.1544 0.2843 0.2393 0.3071 0.4534 0.5661 0.2762 0.3829 0.2907 0.3059 0.1744 0.5573 0.2917 0.3527 0.4131 0.4311 0.6406 0.6340 1.3880 0.7906 0.9813 1.3093 0.4820 1.5908 0.3296 1.4604 1.7811 1.2777 1.9533 1.6092 1.1226 2.1937 1.5988 1.6873 1.6138 1.4490 2.1947 0.6503 0.8689 0.7353 0.7398 1.7051 0.7075 1.2783 2.3729 4.0490 3.5164 0.7696 0.8372 1.1876 1.7435 1.2627 0.9984 1.7931 1.7980 2.4041 1.9556 1.1243 1.0282 1.3743 1.3536 3.3577 1.2578 1.5406 1.5943 1.5939 1.5733 1.1569 2.2028 2.7642 2.0501 1.9934 2.4779 1.4631 9.3022 4.2117 1.5018 6.4403 1.3192 1.4203 1.4156 2.6756 3.2848 1.5029 1.5497 2.1398 3.2975 11.2617 7.6364 10.5560 9.5990 6.3794 5.6098 5.4849 5.7057 5.7284 6.0539 6.1334 6.1777 6.2797 6.2580 6.2486 6.3591 6.4226 6.5438 6.5496 6.6362 7.8827 7.9860</array>
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      </module>
   </module>
</module>
