<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129763</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-5.3872"
                        y3="4.6440"
                        z3="1.2283"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.8641"
                        y3="-3.4978"
                        z3="0.1315"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.8011"
                        y3="-1.9954"
                        z3="-0.5040"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.8245"
                        y3="2.7791"
                        z3="-0.3615"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.9079"
                        y3="-1.0583"
                        z3="-2.0194"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.8485"
                        y3="-0.9180"
                        z3="-2.9627"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.7769"
                        y3="-2.7280"
                        z3="2.4845"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.5970"
                        y3="-3.4619"
                        z3="1.3807"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.5612"
                        y3="-4.1220"
                        z3="0.0229"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.8548"
                        y3="-0.5359"
                        z3="3.0648"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.3696"
                        y3="1.3353"
                        z3="0.0916"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.9256"
                        y3="0.5116"
                        z3="-0.8381"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.1195"
                        y3="0.3057"
                        z3="-0.6003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.9703"
                        y3="1.4241"
                        z3="-0.0608"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.3552"
                        y3="0.4363"
                        z3="-1.0029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0744"
                        y3="2.2639"
                        z3="0.9529"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0890"
                        y3="0.1535"
                        z3="0.3136"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0329"
                        y3="-1.0034"
                        z3="0.1655"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.7971"
                        y3="1.6008"
                        z3="-0.3644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.2574"
                        y3="2.4184"
                        z3="0.6091"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.2997"
                        y3="0.5182"
                        z3="-0.8825"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.7628"
                        y3="-1.1861"
                        z3="0.9861"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.1263"
                        y3="2.5067"
                        z3="0.4572"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.0841"
                        y3="0.6066"
                        z3="-1.0344"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.2708"
                        y3="1.6952"
                        z3="-0.5265"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.5104"
                        y3="3.4998"
                        z3="0.1818"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.6385"
                        y3="-0.5789"
                        z3="-2.0910"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.5026"
                        y3="-1.4117"
                        z3="2.2870"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.9198"
                        y3="-4.2020"
                        z3="-1.1090"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.1782"
                        y3="0.5927"
                        z3="-0.6655"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.8286"
                        y3="0.1904"
                        z3="-1.6514"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.7057"
                        y3="1.4025"
                        z3="-1.3873"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.9795"
                        y3="1.7678"
                        z3="1.3317"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.5245"
                        y3="2.5111"
                        z3="1.8676"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.8560"
                        y3="0.9600"
                        z3="1.0221"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.1737"
                        y3="0.2106"
                        z3="0.1537"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.4302"
                        y3="-0.8735"
                        z3="1.1794"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.0020"
                        y3="-1.3587"
                        z3="0.2577"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.7179"
                        y3="3.1647"
                        z3="1.2463"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.7957"
                        y3="-0.2704"
                        z3="-1.4372"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.4114"
                        y3="-0.3623"
                        z3="-0.8791"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.0165"
                        y3="-2.0057"
                        z3="0.3050"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.6921"
                        y3="-1.2542"
                        z3="1.2075"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.6649"
                        y3="3.2880"
                        z3="0.9873"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.5634"
                        y3="-0.0975"
                        z3="-1.7080"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.1762"
                        y3="3.2347"
                        z3="-0.6458"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.6538"
                        y3="4.0354"
                        z3="-0.2382"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.4239"
                        y3="-4.1289"
                        z3="-2.0787"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.0901"
                        y3="-5.2502"
                        z3="-0.8548"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.8679"
                        y3="-3.6608"
                        z3="-1.1157"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.0955"
                        y3="-1.7038"
                        z3="-2.7337"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.2723"
                        y3="-2.8768"
                        z3="3.3180"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
               </bondArray>
               <formula concise="C 17 H 23 Cl 1 N 2 O 8 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.7084999999998</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/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14,19,21,24H,6-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,24,20,21,17,22,26,16,13,18,19,14,15,28,25,27,1,12,11,7,10,4,5,6,8,9,3,2/E:(2,3)(4,5)(26,27)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1,25.1,26.1,27.1/rA:52ClSOO1OO1OO1O1O1NNCC3CCCCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s2;s2;;;;s11;s11;s12;s11;s15;s3s13;;s14;s14;s17;s19s20;s19s21;s4s12s19;s1s16;s5s6s15;s7s10s22;s2;s13;s13;s15;s16;s16;s17;s17;s18;s18;s20;s21;s12;s22;s22;s23;s24;s26;s26;s29;s29;s29;s5;s7;/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-1800.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=000129763.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129763</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 32 16 16 16 16 16 16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 2 2 3 4 5 5 6 7 7 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 24 26 26 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">26 3 8 9 29 18 25 27 51 27 28 52 28 13 14 16 15 25 41 18 30 31 20 21 17 27 32 26 33 34 22 35 36 37 38 23 24 25 23 39 24 40 28 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.7813 1.6325 1.4488 1.4488 1.7746 1.4221 1.2283 1.3588 0.9809 1.2243 1.359 0.981 1.2231 1.4495 1.4104 1.4494 1.441 1.3881 1.0148 1.5191 1.0988 1.0967 1.3949 1.3948 1.5335 1.5149 1.0973 1.5206 1.0995 1.0955 1.534 1.0985 1.0979 1.0967 1.0943 1.3949 1.3949 1.4856 1.3948 1.084 1.3949 1.0842 1.5135 1.0954 1.0955 1.087 1.0859 1.0948 1.0941 1.0916 1.0919 1.0917</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">3 3 3 8 8 9 2 27 28 13 13 14 15 15 25 11 11 11 18 18 30 11 11 20 12 12 12 17 17 27 11 11 11 26 26 33 15 15 15 22 22 35 3 3 3 13 13 37 23 23 24 14 14 23 14 14 24 17 17 17 28 28 42 19 19 20 19 19 21 4 4 12 1 1 1 16 16 46 5 5 6 7 7 10 2 2 2 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 2 3 5 7 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">8 9 29 9 29 29 18 51 52 14 16 16 25 41 41 18 30 31 30 31 31 20 21 21 17 27 32 27 32 32 26 33 34 33 34 34 22 35 36 35 36 36 13 37 38 37 38 38 24 25 25 23 39 39 24 40 40 28 42 43 42 43 43 20 44 44 21 45 45 12 19 19 16 46 47 46 47 47 6 15 15 10 22 22 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">109.413 109.4282 96.6634 122.0223 108.1573 108.1571 118.6556 111.8691 111.8596 120.4257 119.1528 120.4185 122.5623 116.9407 120.2881 109.9978 109.9525 113.2619 108.0539 112.1748 103.0707 120.0043 119.9845 120.0112 112.7166 107.6192 108.115 113.8011 108.0753 106.1837 111.0269 108.4181 113.3678 107.7833 112.5776 103.1422 115.8266 108.4703 109.7633 108.2572 108.6237 105.3851 109.451 108.7942 108.7879 110.0801 112.0846 107.5686 119.9999 120.0039 119.9962 119.9897 123.7766 116.2229 119.9958 123.6297 116.3719 113.7691 109.3626 110.5317 108.0411 107.1441 107.7887 120.0071 121.0494 118.9435 119.9963 122.3083 117.6661 124.7478 119.249 115.9933 111.4256 107.4761 107.2446 111.157 111.5965 107.7282 122.8611 111.9192 125.194 122.888 111.5897 125.4943 108.9136 108.1178 108.9176 109.9948 110.8474 109.9902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">8 9 29 3 3 3 8 8 8 9 9 9 2 2 2 51 51 52 52 14 14 14 16 16 16 13 13 16 16 13 13 13 14 14 14 25 25 25 41 41 41 15 15 41 41 11 11 11 30 30 30 31 31 31 11 11 21 21 11 11 20 20 12 12 12 27 27 27 32 32 32 12 12 17 17 32 32 11 11 11 33 33 33 34 34 34 15 15 15 35 35 35 36 36 36 24 24 25 25 23 23 25 25 23 23 24 24 14 14 39 39 14 14 40 40 17 17 42 42 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">3 3 3 29 29 29 29 29 29 29 29 29 18 18 18 27 27 28 28 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 25 25 25 25 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 17 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">18 18 18 48 49 50 48 49 50 48 49 50 13 37 38 6 15 10 22 18 30 31 18 30 31 20 21 20 21 26 33 34 26 33 34 17 27 32 17 27 32 4 19 4 19 3 37 38 3 37 38 3 37 38 23 39 23 39 24 40 24 40 22 35 36 22 35 36 22 35 36 5 6 5 6 5 6 1 46 47 1 46 47 1 46 47 28 42 43 28 42 43 28 42 43 20 44 20 44 21 45 21 45 4 12 4 12 19 44 19 44 19 45 19 45 7 10 7 10 7 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">68.0522 -68.04 -179.9958 60.5073 -179.9931 -60.4969 173.4921 -67.0084 52.4879 -52.4939 67.0057 -173.498 -179.9995 -59.6811 57.2274 -0.7571 -179.0006 0.6831 178.8548 81.4108 -159.7094 -45.0046 -97.9609 20.9189 135.6236 179.9973 0.0563 -0.639 179.42 -90.8529 27.3685 141.2558 89.7753 -152.0033 -38.116 88.704 -144.9974 -30.693 -86.0517 40.2469 154.5513 -0.0066 -178.8475 174.5787 -4.2622 178.4649 58.9349 -60.7449 58.4274 -61.1027 179.2176 -54.5095 -174.0395 66.2807 -179.9414 -1.1802 -0.0004 178.7608 179.9391 0.548 -0.0019 -179.3931 62.4758 -59.4359 -174.096 -60.4331 177.6553 62.9952 -178.1042 59.9841 -54.676 -159.1356 22.6699 -33.4791 148.3264 85.2787 -92.9158 179.6343 59.7806 -60.5084 61.0293 -58.8243 -179.1134 -52.0473 -171.9009 67.81 -179.4808 59.6245 -58.8912 -57.4557 -178.3504 63.1338 56.4967 -64.398 177.0863 0.0117 179.995 179.9791 -0.0375 -0.014 177.9691 -179.9815 -1.9984 -25.8839 153.0246 154.0836 -27.008 -0.0045 -179.9882 -178.8566 1.1597 0.0091 -178.0662 179.4433 1.368 -147.5763 30.538 -25.9447 152.1695 89.9502 -91.9356</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">273</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 26106 NPrTT= 130981 LenC2= 18629 LenP2D= 54605.</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= 352 RedAO= T EigKep= 4.86D-04 NBF= 352</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 273</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00031 0.00181 0.00310 0.00323 0.00398 0.00494 0.00516 0.00704 0.00715 0.01042 0.01084 0.01188 0.01201 0.01424 0.01771 0.01780 0.02077 0.02100 0.02115 0.02153 0.02155 0.02158 0.02163 0.02174 0.02203 0.02226 0.02313 0.02926 0.03496 0.03624 0.04036 0.04361 0.04504 0.04603 0.04647 0.04836 0.05130 0.05273 0.05415 0.05486 0.05622 0.05688 0.05800 0.05853 0.05923 0.06598 0.06653 0.06658 0.08062 0.08353 0.09266 0.09315 0.09475 0.10880 0.11200 0.12196 0.12809 0.12924 0.13026 0.13389 0.14767 0.15429 0.15762 0.15948 0.15975 0.16000 0.16001 0.16005 0.16055 0.16073 0.16105 0.16124 0.16256 0.18022 0.18512 0.19401 0.20609 0.21592 0.21855 0.21944 0.22003 0.22069 0.22177 0.22377 0.22556 0.23006 0.23994 0.24364 0.24690 0.24873 0.24980 0.24998 0.25036 0.25199 0.25545 0.25845 0.26612 0.27522 0.28074 0.28689 0.29103 0.30085 0.30456 0.30941 0.31789 0.32970 0.33756 0.33799 0.33893 0.33913 0.33927 0.34008 0.34018 0.34131 0.34227 0.34275 0.34326 0.34408 0.34568 0.34614 0.34628 0.34786 0.34870 0.35156 0.35320 0.35479 0.35917 0.36900 0.38331 0.39740 0.40441 0.41672 0.42352 0.42969 0.44569 0.45156 0.46205 0.46560 0.47229 0.47565 0.48162 0.51119 0.51270 0.52629 0.52997 0.68797 0.90209 0.93489 0.93909 0.96481</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.12372277D-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">0.00147086 0.00000126 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="263">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000014 0.005484 0.001471</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">-1.409189e-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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 2 2 3 4 5 5 6 7 7 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 24 26 26 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">26 3 8 9 29 18 25 27 51 27 28 52 28 13 14 16 15 25 41 18 30 31 20 21 17 27 32 26 33 34 22 35 36 37 38 23 24 25 23 39 24 40 28 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.889 1.8894 1.6191 1.6188 1.897 1.4725 1.2768 1.3903 0.9955 1.2539 1.405 0.9958 1.2497 1.4699 1.4085 1.4744 1.4659 1.3879 1.0228 1.5522 1.1037 1.1032 1.4313 1.4305 1.5608 1.5239 1.1077 1.5407 1.1043 1.1039 1.538 1.1026 1.1037 1.1071 1.1063 1.4187 1.4194 1.4978 1.4018 1.0937 1.4053 1.0934 1.5157 1.1078 1.1071 1.0951 1.0967 1.1002 1.0992 1.0973 1.0986 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">3 3 3 8 8 9 2 27 28 13 13 14 15 15 25 11 11 11 18 18 30 11 11 20 12 12 12 17 17 27 11 11 11 26 26 33 15 15 15 22 22 35 3 3 3 13 13 37 23 23 24 14 14 23 14 14 24 17 17 17 28 28 42 19 19 20 19 19 21 4 4 12 1 1 1 16 16 46 5 5 6 7 7 10 2 2 2 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 2 3 5 7 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">8 9 29 9 29 29 18 51 52 14 16 16 25 41 41 18 30 31 30 31 31 20 21 21 17 27 32 27 32 32 26 33 34 33 34 34 22 35 36 35 36 36 13 37 38 37 38 38 24 25 25 23 39 39 24 40 40 28 42 43 42 43 43 20 44 44 21 45 45 12 19 19 16 46 47 46 47 47 6 15 15 10 22 22 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">109.3281 109.3374 93.5945 119.9176 110.729 110.7404 113.5765 109.8391 109.0845 121.6269 116.8605 121.4726 120.5969 116.5654 122.4256 111.5724 109.1572 110.9941 108.4614 109.57 106.942 121.291 121.2985 117.4089 113.6055 107.4535 108.9308 111.5289 106.3788 108.847 110.9397 109.1282 110.9306 109.0655 110.0866 106.571 112.9152 106.8962 108.5369 110.3242 110.5512 107.4 104.6628 110.5248 110.7319 110.4427 110.7142 109.6815 117.6246 117.5215 124.8489 120.8864 120.7833 118.3282 120.9906 120.7917 118.2168 112.2193 112.2559 110.8235 107.5449 107.8672 105.8108 121.6765 117.6755 120.6457 121.4119 121.3442 117.2414 120.4567 122.1198 117.4228 109.1888 105.9109 106.0198 112.2234 112.6017 110.4767 122.7135 111.6866 125.5921 121.8997 110.7757 127.3245 105.9603 105.9353 105.9079 112.7917 112.6798 112.8218</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">8 9 29 3 3 3 8 8 8 9 9 9 2 2 2 51 51 52 52 14 14 14 16 16 16 13 13 16 16 13 13 13 14 14 14 25 25 25 41 41 41 15 15 41 41 11 11 11 30 30 30 31 31 31 11 11 21 21 11 11 20 20 12 12 12 27 27 27 32 32 32 12 12 17 17 32 32 11 11 11 33 33 33 34 34 34 15 15 15 35 35 35 36 36 36 24 24 25 25 23 23 25 25 23 23 24 24 14 14 39 39 14 14 40 40 17 17 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">3 3 3 29 29 29 29 29 29 29 29 29 18 18 18 27 27 28 28 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 25 25 25 25 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 17 27 27 27 27 27 27 26 26 26 26 26 26 26 26 26 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">18 18 18 48 49 50 48 49 50 48 49 50 13 37 38 6 15 10 22 18 30 31 18 30 31 20 21 20 21 26 33 34 26 33 34 17 27 32 17 27 32 4 19 4 19 3 37 38 3 37 38 3 37 38 23 39 23 39 24 40 24 40 22 35 36 22 35 36 22 35 36 5 6 5 6 5 6 1 46 47 1 46 47 1 46 47 28 42 43 28 42 43 28 42 43 20 44 20 44 21 45 21 45 4 12 4 12 19 44 19 44 19 45 19 45 7 10 7 10 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">64.3878 -68.7088 177.8322 59.4483 179.4928 -60.4539 171.6802 -68.2753 51.778 -52.7964 67.2481 -172.6985 177.7912 -63.2975 58.453 0.3616 179.3936 0.5064 -179.5518 84.7318 -155.4115 -37.7831 -92.9986 26.8581 144.4865 176.7138 -2.8024 -5.6602 174.8236 -95.8735 24.3188 141.4385 86.3923 -153.4154 -36.2956 77.4215 -158.7158 -40.9519 -109.7693 14.0934 131.8573 -4.3606 175.9406 -176.7385 3.5627 179.1129 60.1461 -61.537 58.8467 -60.1201 178.1968 -57.5593 -176.526 61.7908 -179.6624 -0.2013 -0.128 179.3331 179.5858 -0.7734 0.0514 179.6922 59.132 -62.3686 -177.9306 -62.4866 176.0127 60.4508 178.9647 57.464 -58.0979 172.616 -8.3856 -62.2651 116.7333 54.7977 -126.2039 179.4188 62.3055 -63.1043 59.1892 -57.9242 176.666 -57.4059 -174.5192 60.071 -177.4938 61.2404 -56.8337 -57.9515 -179.2173 62.7086 60.6967 -60.5691 -178.6432 0.3278 -179.1213 179.5573 0.1082 -0.4045 178.9957 -179.5719 -0.1716 -8.0144 171.679 171.1537 -9.1528 -0.0652 179.3677 -179.5393 -0.1064 0.2207 -179.2032 -179.4292 1.147 -178.7781 1.1597 -54.8445 125.0933 58.8683</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.3872"
                                 y3="4.6440"
                                 z3="1.2283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.8641"
                                 y3="-3.4978"
                                 z3="0.1315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.8011"
                                 y3="-1.9954"
                                 z3="-0.5040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.8245"
                                 y3="2.7791"
                                 z3="-0.3615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.9079"
                                 y3="-1.0583"
                                 z3="-2.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.8485"
                                 y3="-0.9180"
                                 z3="-2.9627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.7769"
                                 y3="-2.7280"
                                 z3="2.4845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.5970"
                                 y3="-3.4619"
                                 z3="1.3807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.5612"
                                 y3="-4.1220"
                                 z3="0.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.8548"
                                 y3="-0.5359"
                                 z3="3.0648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.3696"
                                 y3="1.3353"
                                 z3="0.0916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.9256"
                                 y3="0.5116"
                                 z3="-0.8381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.1195"
                                 y3="0.3057"
                                 z3="-0.6003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.9703"
                                 y3="1.4241"
                                 z3="-0.0608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.3552"
                                 y3="0.4363"
                                 z3="-1.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.0744"
                                 y3="2.2639"
                                 z3="0.9529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.0890"
                                 y3="0.1535"
                                 z3="0.3136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.0329"
                                 y3="-1.0034"
                                 z3="0.1655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.7971"
                                 y3="1.6008"
                                 z3="-0.3644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.2574"
                                 y3="2.4184"
                                 z3="0.6091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.2997"
                                 y3="0.5182"
                                 z3="-0.8825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.7628"
                                 y3="-1.1861"
                                 z3="0.9861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.1263"
                                 y3="2.5067"
                                 z3="0.4572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.0841"
                                 y3="0.6066"
                                 z3="-1.0344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.2708"
                                 y3="1.6952"
                                 z3="-0.5265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.5104"
                                 y3="3.4998"
                                 z3="0.1818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.6385"
                                 y3="-0.5789"
                                 z3="-2.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.5026"
                                 y3="-1.4117"
                                 z3="2.2870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.9198"
                                 y3="-4.2020"
                                 z3="-1.1090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.1782"
                                 y3="0.5927"
                                 z3="-0.6655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.8286"
                                 y3="0.1904"
                                 z3="-1.6514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.7057"
                                 y3="1.4025"
                                 z3="-1.3873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.9795"
                                 y3="1.7678"
                                 z3="1.3317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.5245"
                                 y3="2.5111"
                                 z3="1.8676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.8560"
                                 y3="0.9600"
                                 z3="1.0221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.1737"
                                 y3="0.2106"
                                 z3="0.1537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.4302"
                                 y3="-0.8735"
                                 z3="1.1794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.0020"
                                 y3="-1.3587"
                                 z3="0.2577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.7179"
                                 y3="3.1647"
                                 z3="1.2463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.7957"
                                 y3="-0.2704"
                                 z3="-1.4372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.4114"
                                 y3="-0.3623"
                                 z3="-0.8791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.0165"
                                 y3="-2.0057"
                                 z3="0.3050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.6921"
                                 y3="-1.2542"
                                 z3="1.2075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.6649"
                                 y3="3.2880"
                                 z3="0.9873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.5634"
                                 y3="-0.0975"
                                 z3="-1.7080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.1762"
                                 y3="3.2347"
                                 z3="-0.6458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.6538"
                                 y3="4.0354"
                                 z3="-0.2382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.4239"
                                 y3="-4.1289"
                                 z3="-2.0787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.0901"
                                 y3="-5.2502"
                                 z3="-0.8548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.8679"
                                 y3="-3.6608"
                                 z3="-1.1157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.0955"
                                 y3="-1.7038"
                                 z3="-2.7337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.2723"
                                 y3="-2.8768"
                                 z3="3.3180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 23 Cl 1 N 2 O 8 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.7084999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14,19,21,24H,6-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,24,20,21,17,22,26,16,13,18,19,14,15,28,25,27,1,12,11,7,10,4,5,6,8,9,3,2/E:(2,3)(4,5)(26,27)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1,25.1,26.1,27.1/rA:52ClSOO1OO1OO1O1O1NNCC3CCCCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s2;s2;;;;s11;s11;s12;s11;s15;s3s13;;s14;s14;s17;s19s20;s19s21;s4s12s19;s1s16;s5s6s15;s7s10s22;s2;s13;s13;s15;s16;s16;s17;s17;s18;s18;s20;s21;s12;s22;s22;s23;s24;s26;s26;s29;s29;s29;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1387796 0.0550888 0.0450475</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="113">-18.78149 -18.77442 -18.77432 -18.76659 -18.73101 -14.04323 -14.02689 -10.05189 -10.04096 -9.99739 -9.97750 -9.96588 -9.96135 -9.96093 -9.95856 -9.95651 -9.94853 -9.91842 -9.91531 -9.91092 -9.91010 -9.90947 -9.90867 -9.90738 -9.18117 -7.95923 -7.00660 -6.99308 -6.99279 -5.97855 -5.97740 -5.97406 -1.13092 -1.05508 -1.04093 -1.00389 -0.99223 -0.96970 -0.96569 -0.95364 -0.90329 -0.86480 -0.80917 -0.79596 -0.77086 -0.74751 -0.72924 -0.71464 -0.69870 -0.69074 -0.66900 -0.63001 -0.62198 -0.60027 -0.58731 -0.57159 -0.56660 -0.56180 -0.54423 -0.53483 -0.52656 -0.51455 -0.49255 -0.48208 -0.47442 -0.46625 -0.46370 -0.45419 -0.44460 -0.44364 -0.43997 -0.43281 -0.43237 -0.42652 -0.42007 -0.41506 -0.41092 -0.40972 -0.40548 -0.40214 -0.39903 -0.39255 -0.38632 -0.37791 -0.37389 -0.37097 -0.36490 -0.35897 -0.35604 -0.35529 -0.34488 -0.33978 -0.33464 -0.33106 -0.32214 -0.31475 -0.31357 -0.30168 -0.30038 -0.29839 -0.28526 -0.28467 -0.28361 -0.27660 -0.26459 -0.26276 -0.26236 -0.24959 -0.24135 -0.23639 -0.22465 -0.20620 -0.18750</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="234">-0.06119 -0.05725 -0.04908 -0.04421 -0.03865 -0.00057 0.00768 0.01653 0.02247 0.02459 0.03656 0.05178 0.05951 0.06383 0.06750 0.07925 0.08276 0.09253 0.09312 0.10139 0.10473 0.10975 0.11347 0.11420 0.12071 0.12735 0.12999 0.13421 0.14191 0.14310 0.14795 0.15155 0.15512 0.15931 0.16285 0.16313 0.17010 0.17646 0.17878 0.18662 0.19257 0.19353 0.19840 0.20416 0.20585 0.21607 0.21702 0.22048 0.22412 0.22609 0.23132 0.24022 0.24280 0.24467 0.25065 0.25505 0.25720 0.26271 0.27637 0.28240 0.29028 0.29574 0.29988 0.30700 0.31188 0.31430 0.31942 0.32296 0.32710 0.32949 0.33767 0.34374 0.35018 0.36163 0.36457 0.36498 0.37639 0.37915 0.38063 0.38954 0.39784 0.40335 0.40495 0.41740 0.41796 0.42204 0.42752 0.43424 0.43825 0.44457 0.45305 0.46220 0.46728 0.47475 0.47815 0.48936 0.49601 0.51142 0.51636 0.52302 0.53204 0.53483 0.54751 0.56051 0.56326 0.56901 0.58962 0.59542 0.59809 0.60210 0.60495 0.61340 0.61505 0.62587 0.63091 0.64020 0.64825 0.65377 0.65600 0.66724 0.66954 0.68480 0.70148 0.71232 0.71519 0.72027 0.72328 0.73502 0.74243 0.74455 0.76819 0.77246 0.77334 0.79010 0.79353 0.80517 0.81305 0.81904 0.82106 0.83369 0.84863 0.85738 0.86596 0.87331 0.87476 0.88426 0.88648 0.89838 0.90774 0.91924 0.93325 0.94211 0.94691 0.96132 0.96529 0.98473 0.98882 0.99252 1.00815 1.02257 1.02563 1.03104 1.03726 1.04147 1.05246 1.06393 1.08049 1.08390 1.08609 1.09680 1.10686 1.13347 1.13581 1.14416 1.16212 1.17053 1.19252 1.20178 1.23231 1.24490 1.24854 1.28055 1.31130 1.39588 1.40737 1.46027 1.47691 1.49035 1.49687 1.53832 1.54453 1.55258 1.59588 1.67255 1.69090 1.69960 1.73171 5.02064 5.09678 5.10181 5.89431 5.89686 5.90820 7.20607 8.68738 22.29031 22.35956 22.42806 22.47871 22.48666 22.52028 22.52627 22.56109 22.57412 22.58074 22.59960 22.62136 22.62294 22.66554 22.67914 22.75218 22.81168 31.50345 31.54167 41.44192 41.44732 41.46134 41.48201 41.51970 41.52040 41.53033 41.57549 191.44396 217.57207</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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">26  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <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>
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                        <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>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4152 -4.2737 -3.5596</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0637</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-159.1755 -199.5091 -189.2769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.2127 13.1639 7.7249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.4783 -16.8552 -6.6230 -12.2127 13.1639 7.7249</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">295.8764 -99.2724 -22.8225 103.2754 -236.1137 -204.5483 110.5878 -31.7703 -52.4633 -78.2981</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19209.9067 -7200.8774 -2081.4722 139.9550 472.9671 526.9850 -4.7529 163.2607 -219.9595 -4311.1682 -3614.2708 -1403.4998 96.9631 502.3755 -238.9365</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="-5.366563"
                                 y3="4.728312"
                                 z3="1.269208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.368791"
                                 y3="-3.652962"
                                 z3="0.14344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.132746"
                                 y3="-1.93768"
                                 z3="-0.612746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.995733"
                                 y3="2.528168"
                                 z3="0.13388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.261358"
                                 y3="-0.377154"
                                 z3="-2.464588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.160314"
                                 y3="-1.354724"
                                 z3="-2.604402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.563616"
                                 y3="-2.505985"
                                 z3="2.789385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.18177"
                                 y3="-3.516995"
                                 z3="1.537025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.962822"
                                 y3="-4.45437"
                                 z3="0.103784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.557214"
                                 y3="-0.407433"
                                 z3="2.801942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.390201"
                                 y3="1.282165"
                                 z3="0.069817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.083648"
                                 y3="0.440015"
                                 z3="-0.858522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.190694"
                                 y3="0.263897"
                                 z3="-0.625106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.985452"
                                 y3="1.310951"
                                 z3="-0.028287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.536248"
                                 y3="0.522227"
                                 z3="-1.037619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.122533"
                                 y3="2.24165"
                                 z3="0.916519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.341973"
                                 y3="0.302711"
                                 z3="0.280981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.292939"
                                 y3="-1.04481"
                                 z3="0.203185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.887636"
                                 y3="1.377645"
                                 z3="-0.239546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.217817"
                                 y3="2.346194"
                                 z3="0.594337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.271185"
                                 y3="0.312504"
                                 z3="-0.762551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.069165"
                                 y3="-1.065273"
                                 z3="0.928788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.179543"
                                 y3="2.370506"
                                 z3="0.485356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.129892"
                                 y3="0.352336"
                                 z3="-0.863421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.37909"
                                 y3="1.499618"
                                 z3="-0.30426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.413767"
                                 y3="3.544393"
                                 z3="0.147186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.923383"
                                 y3="-0.493924"
                                 z3="-2.105301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.812132"
                                 y3="-1.237575"
                                 z3="2.238572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.516082"
                                 y3="-4.239818"
                                 z3="-1.248713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.209928"
                                 y3="0.654248"
                                 z3="-0.789101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.768387"
                                 y3="0.0399"
                                 z3="-1.619376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.797069"
                                 y3="1.5367"
                                 z3="-1.397825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.078445"
                                 y3="1.788469"
                                 z3="1.233419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.558464"
                                 y3="2.464128"
                                 z3="1.838995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.057848"
                                 y3="1.115906"
                                 z3="0.969305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.41688"
                                 y3="0.418768"
                                 z3="0.058833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.772741"
                                 y3="-0.847013"
                                 z3="1.18106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.291215"
                                 y3="-1.486501"
                                 z3="0.362229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.70819"
                                 y3="3.143433"
                                 z3="1.16008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.801923"
                                 y3="-0.506246"
                                 z3="-1.255904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.618432"
                                 y3="-0.376329"
                                 z3="-1.26257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.356735"
                                 y3="-1.907033"
                                 z3="0.268486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.988638"
                                 y3="-1.196342"
                                 z3="1.131392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.762194"
                                 y3="3.170145"
                                 z3="0.954665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.613432"
                                 y3="-0.436373"
                                 z3="-1.452469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.057554"
                                 y3="3.375271"
                                 z3="-0.72886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.497255"
                                 y3="4.075793"
                                 z3="-0.145975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.932579"
                                 y3="-4.159563"
                                 z3="-2.174584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.78319"
                                 y3="-5.276602"
                                 z3="-1.002537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.379321"
                                 y3="-3.56263"
                                 z3="-1.232602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.486603"
                                 y3="-1.058493"
                                 z3="-3.154619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.056778"
                                 y3="-2.589324"
                                 z3="3.650519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 23 Cl 1 N 2 O 8 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.7084999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14,19,21,24H,6-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,24,20,21,17,22,26,16,13,18,19,14,15,28,25,27,1,12,11,7,10,4,5,6,8,9,3,2/E:(2,3)(4,5)(26,27)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1,25.1,26.1,27.1/rA:52ClSOO1OO1OO1O1O1NNCC3CCCCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s2;s2;;;;s11;s11;s12;s11;s15;s3s13;;s14;s14;s17;s19s20;s19s21;s4s12s19;s1s16;s5s6s15;s7s10s22;s2;s13;s13;s15;s16;s16;s17;s17;s18;s18;s20;s21;s12;s22;s22;s23;s24;s26;s26;s29;s29;s29;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1375014 0.0500057 0.0414824</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= 320 320 320 320 320 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 26106 NPrTT= 130981 LenC2= 18127 LenP2D= 52928.</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= 352 RedAO= T EigKep= 4.88D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 317 318 318 318 318 MxSgAt= 52 MxSgA2= 52.</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">-2228.05103587812</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2227.31750334487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.733532533255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.18553254492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.868029200048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2225.16529718882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.020235356094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.77500888244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.609711693615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.77801206707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003003184633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.93756484244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159552775367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.94995178258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012386940140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95662691552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006675132939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95679785928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170943758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95683393919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036079919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95693992156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105982366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95693840757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001513988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95694206304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003655471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95694616560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004102551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95694675157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000585977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95694676481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95694676572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95694676571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.95694676576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-2228.95694677</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.223456269143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.131301513437e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.827235200339e+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=      394590 IEndB=      394590 NGot=   402653184 MDV=   402399491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399491 LenY=   402275146</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">-9.50226680e-01 -1.68139899e+00 -1.40044788e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 16 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019772460 0.024808770 0.023781795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060727709 -0.006282348 -0.087991683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016134251 0.064750222 -0.055799103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042187617 0.048191079 0.005714532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025971091 -0.002331908 0.011010660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027227614 -0.014506739 -0.028517461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001605216 -0.030320013 -0.007237286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.083746488 0.005800605 0.160111489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.164616147 -0.074703949 -0.005589152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011780129 0.030872121 0.029751477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013638310 0.002200821 -0.001916827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006316685 0.003303673 0.004065631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013925612 0.001251833 -0.004467750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036716240 -0.002950936 0.003386712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002828740 -0.004726134 0.003603962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016036802 -0.008959740 0.005785543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009952494 0.006718103 0.015499488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015609726 0.007715169 0.019307219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019566162 -0.011805956 -0.005297526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016997118 0.016185558 0.008072819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013765631 -0.013936349 -0.013817826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000484198 -0.004853110 -0.008836761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005381878 0.006971549 0.005565865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012217341 -0.005687915 -0.002030841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030658117 -0.034306040 -0.001643398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017224084 -0.009573043 -0.022526116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005057014 0.013733700 0.014581083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010881516 0.004476220 -0.030502282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024207703 -0.011852624 -0.030433749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004705752 0.002662906 0.002956191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007350369 -0.002391009 -0.003588323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002021503 0.008464288 0.000108973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005644959 -0.002681509 0.001215644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006946518 0.003646046 0.000807380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002236258 0.004895442 0.000662702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004085689 -0.000178026 -0.003208008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002238485 0.004530528 0.007422370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009690985 0.001394599 -0.000163856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006585893 0.001681309 0.002761308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006823868 -0.002544728 -0.001262857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004657665 -0.001560528 -0.001485774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559202 -0.006722845 -0.001767111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008680392 -0.000735994 0.001203850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006004412 0.002462015 -0.000201113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004600917 -0.002541964 -0.004412158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749383 -0.002974329 -0.003055004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005068315 0.001201024 -0.001279501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001597969 0.000504406 -0.003942434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000314801 -0.004471641 0.002648881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003555417 0.002183371 -0.000422451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001390432 -0.006654881 -0.009736914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005242533 -0.000351097 0.011107690</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.164616147</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026379425</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">-2229.05996963046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005833968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088709221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005814352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000196161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005875903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000615510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005902252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005910466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005911905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005911932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005911949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06005911950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-2229.06005912</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.220441883744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.113206133002e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.739266967836e+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=      394590 IEndB=      394590 NGot=   402653184 MDV=   402399491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402399491 LenY=   402275146</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="352">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352</array>
                     <array dataType="xsd:string" dictRef="x:label" size="352">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="352">-100.698882 -88.324783 -18.835054 -18.818071 -18.811773 -18.796365 -18.796334 -18.792646 -18.770114 -18.729924 -14.053617 -14.030028 -10.061015 -10.041490 -10.002614 -9.975580 -9.974088 -9.971560 -9.970946 -9.970610 -9.966336 -9.965423 -9.925873 -9.923326 -9.919459 -9.919072 -9.916164 -9.914597 -9.911104 -9.177478 -7.915855 -7.003229 -6.989666 -6.989398 -5.935554 -5.934341 -5.932974 -1.043162 -1.018315 -1.010526 -0.963199 -0.944409 -0.938611 -0.937025 -0.909710 -0.898406 -0.852484 -0.791040 -0.781376 -0.747991 -0.744135 -0.717482 -0.710730 -0.693378 -0.687151 -0.657767 -0.619269 -0.615523 -0.601198 -0.589933 -0.577557 -0.561854 -0.554345 -0.538277 -0.521492 -0.509169 -0.498466 -0.488696 -0.466488 -0.464774 -0.460528 -0.454823 -0.449418 -0.447584 -0.443308 -0.439720 -0.430197 -0.427044 -0.425660 -0.419401 -0.410839 -0.408615 -0.408114 -0.406107 -0.396884 -0.388066 -0.387150 -0.383419 -0.370239 -0.368319 -0.365740 -0.359861 -0.355959 -0.353464 -0.352292 -0.347064 -0.337855 -0.336142 -0.327438 -0.323668 -0.316416 -0.309222 -0.299518 -0.284255 -0.278320 -0.277285 -0.274608 -0.271728 -0.268086 -0.264013 -0.262854 -0.259269 -0.253447 -0.241287 -0.236312 -0.221595 -0.204524 -0.191109 -0.136746 -0.076989 -0.075507 -0.069449 -0.052543 -0.051031 -0.038937 -0.028199 0.002753 0.013427 0.016996 0.036903 0.039213 0.048611 0.059215 0.062869 0.075542 0.084084 0.090922 0.094371 0.096131 0.102587 0.105048 0.107674 0.113566 0.118510 0.124258 0.126366 0.128946 0.133602 0.136638 0.145438 0.148668 0.151538 0.153571 0.158940 0.161641 0.167469 0.170554 0.175074 0.179222 0.184474 0.190895 0.197040 0.202813 0.209037 0.210631 0.213599 0.217660 0.219606 0.227312 0.229786 0.231855 0.235911 0.240108 0.252559 0.257753 0.259130 0.264993 0.277322 0.278790 0.281800 0.295115 0.300098 0.304615 0.307236 0.313758 0.317641 0.321306 0.323620 0.335459 0.338189 0.344829 0.348648 0.356938 0.362497 0.367832 0.370830 0.375449 0.387206 0.390178 0.395611 0.400564 0.407047 0.409038 0.413097 0.414734 0.423469 0.431710 0.435438 0.443354 0.445900 0.453221 0.458587 0.463729 0.468315 0.486914 0.488304 0.494207 0.505621 0.514440 0.518545 0.531771 0.539335 0.560027 0.571185 0.575039 0.583764 0.599549 0.606047 0.610868 0.611565 0.617015 0.619220 0.629642 0.631856 0.639198 0.644617 0.655217 0.661998 0.666305 0.670057 0.691887 0.693305 0.704323 0.708572 0.721046 0.725307 0.727717 0.738864 0.751821 0.763040 0.768545 0.782169 0.791051 0.797242 0.804123 0.809483 0.815097 0.821138 0.828026 0.847886 0.861101 0.868396 0.870790 0.875984 0.889148 0.894930 0.901888 0.909418 0.918777 0.929020 0.947919 0.948374 0.962134 0.976706 0.993498 1.005366 1.014562 1.018617 1.022074 1.025806 1.034170 1.044456 1.051646 1.061011 1.068422 1.074587 1.089465 1.097566 1.108173 1.118702 1.124650 1.128919 1.151962 1.169446 1.176761 1.193627 1.218959 1.242381 1.255346 1.278158 1.322842 1.349188 1.376924 1.409515 1.424616 1.460624 1.479405 1.502580 1.531958 1.564998 1.613357 1.636814 1.677266 1.699461 1.728935 5.019635 5.027485 5.102611 5.895129 5.896645 5.913709 7.194312 8.656859 22.285057 22.354698 22.417604 22.470647 22.481018 22.483778 22.517539 22.560333 22.562071 22.567865 22.592539 22.604043 22.615907 22.658612 22.670594 22.738010 22.785717 31.516192 31.528667 41.376488 41.384441 41.442437 41.453520 41.459839 41.506858 41.525438 41.575702 191.411649 217.531478</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.220441883744D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16185.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 05:52:54 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            size="352">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   O  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  O  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|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl S O O O O O O O O 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 H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14,19,21,24H,6-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,24,20,21,17,22,26,16,13,18,19,14,15,28,25,27,1,12,11,7,10,4,5,6,8,9,3,2/E:(2,3)(4,5)(26,27)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1,25.1,26.1,27.1/rA:52ClSOO1OO1OO1O1O1NNCC3CCCCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s2;s2;;;;s11;s11;s12;s11;s15;s3s13;;s14;s14;s17;s19s20;s19s21;s4s12s19;s1s16;s5s6s15;s7s10s22;s2;s13;s13;s15;s16;s16;s17;s17;s18;s18;s20;s21;s12;s22;s22;s23;s24;s26;s26;s29;s29;s29;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129763</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H23ClN2O8S)]</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="-5.36656"
                        y3="4.72831"
                        z3="1.26921"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-5.36879"
                        y3="-3.65296"
                        z3="0.14344"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.13275"
                        y3="-1.93768"
                        z3="-0.61275"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.99573"
                        y3="2.52817"
                        z3="0.13388"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.26136"
                        y3="-0.37715"
                        z3="-2.46459"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.16031"
                        y3="-1.35472"
                        z3="-2.6044"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.56362"
                        y3="-2.50599"
                        z3="2.78939"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.18177"
                        y3="-3.5170"
                        z3="1.53703"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.96282"
                        y3="-4.45437"
                        z3="0.10378"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.55721"
                        y3="-0.40743"
                        z3="2.80194"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-3.3902"
                        y3="1.28216"
                        z3="0.06982"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.08365"
                        y3="0.44002"
                        z3="-0.85852"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.19069"
                        y3="0.2639"
                        z3="-0.62511"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.98545"
                        y3="1.31095"
                        z3="-0.02829"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.53625"
                        y3="0.52223"
                        z3="-1.03762"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.12253"
                        y3="2.24165"
                        z3="0.91652"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.34197"
                        y3="0.30271"
                        z3="0.28098"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.29294"
                        y3="-1.04481"
                        z3="0.20319"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.88764"
                        y3="1.37765"
                        z3="-0.23955"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.21782"
                        y3="2.34619"
                        z3="0.59434"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.27119"
                        y3="0.3125"
                        z3="-0.76255"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.06916"
                        y3="-1.06527"
                        z3="0.92879"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.17954"
                        y3="2.37051"
                        z3="0.48536"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.12989"
                        y3="0.35234"
                        z3="-0.86342"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.37909"
                        y3="1.49962"
                        z3="-0.30426"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.41377"
                        y3="3.54439"
                        z3="0.14719"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.92338"
                        y3="-0.49392"
                        z3="-2.1053"/>
                  <atom elementType="C"
                        id="a28"
                        x3="5.81213"
                        y3="-1.23758"
                        z3="2.23857"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.51608"
                        y3="-4.23982"
                        z3="-1.24871"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.20993"
                        y3="0.65425"
                        z3="-0.7891"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.76839"
                        y3="0.0399"
                        z3="-1.61938"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.79707"
                        y3="1.5367"
                        z3="-1.39783"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.07845"
                        y3="1.78847"
                        z3="1.23342"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.55846"
                        y3="2.46413"
                        z3="1.8390"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.05785"
                        y3="1.11591"
                        z3="0.96931"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.41688"
                        y3="0.41877"
                        z3="0.05883"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.77274"
                        y3="-0.84701"
                        z3="1.18106"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.29122"
                        y3="-1.4865"
                        z3="0.36223"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.70819"
                        y3="3.14343"
                        z3="1.16008"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.80192"
                        y3="-0.50625"
                        z3="-1.2559"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.61843"
                        y3="-0.37633"
                        z3="-1.26257"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.35674"
                        y3="-1.90703"
                        z3="0.26849"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.98864"
                        y3="-1.19634"
                        z3="1.13139"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.76219"
                        y3="3.17015"
                        z3="0.95467"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.61343"
                        y3="-0.43637"
                        z3="-1.45247"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.05755"
                        y3="3.37527"
                        z3="-0.72886"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.49726"
                        y3="4.07579"
                        z3="-0.14598"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.93258"
                        y3="-4.15956"
                        z3="-2.17458"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.78319"
                        y3="-5.2766"
                        z3="-1.00254"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-7.37932"
                        y3="-3.56263"
                        z3="-1.2326"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.4866"
                        y3="-1.05849"
                        z3="-3.15462"/>
                  <atom elementType="H"
                        id="a52"
                        x3="6.05678"
                        y3="-2.58932"
                        z3="3.65052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
               </bondArray>
               <formula concise="C 17 H 23 Cl 1 N 2 O 8 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">427.7084999999998</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/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14,19,21,24H,6-11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,24,20,21,17,22,26,16,13,18,19,14,15,28,25,27,1,12,11,7,10,4,5,6,8,9,3,2/E:(2,3)(4,5)(26,27)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1,25.1,26.1,27.1/rA:52ClSOO1OO1OO1O1O1NNCC3CCCCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s2;s2;;;;s11;s11;s12;s11;s15;s3s13;;s14;s14;s17;s19s20;s19s21;s4s12s19;s1s16;s5s6s15;s7s10s22;s2;s13;s13;s15;s16;s16;s17;s17;s18;s18;s20;s21;s12;s22;s22;s23;s24;s26;s26;s29;s29;s29;s5;s7;/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-2987.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=000129763-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129763</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 32 16 16 16 16 16 16 16 16 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 0 0 0 0 0 0 0 0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000186 0.000045 0.073303 0.024014</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.970010e-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">2943.2923524939</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">812</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">118</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H23ClN2O8S</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="-4.792786"
                                 y3="4.998606"
                                 z3="0.749257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.023746"
                                 y3="-3.441424"
                                 z3="0.274215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.730657"
                                 y3="-1.797186"
                                 z3="-0.609134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.514366"
                                 y3="2.485403"
                                 z3="-0.106685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.722327"
                                 y3="-0.702365"
                                 z3="-2.431411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.595675"
                                 y3="-1.629044"
                                 z3="-2.521925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.908735"
                                 y3="-2.397065"
                                 z3="2.962016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.847053"
                                 y3="-3.175232"
                                 z3="1.642721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.641017"
                                 y3="-4.282271"
                                 z3="0.314394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.961964"
                                 y3="-0.332297"
                                 z3="2.825052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.903674"
                                 y3="1.416206"
                                 z3="-0.155255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.552715"
                                 y3="0.324936"
                                 z3="-0.933657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.725732"
                                 y3="0.369757"
                                 z3="-0.779549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.497727"
                                 y3="1.398231"
                                 z3="-0.237477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.008874"
                                 y3="0.352593"
                                 z3="-1.100144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.617005"
                                 y3="2.458458"
                                 z3="0.605466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.7941"
                                 y3="0.213693"
                                 z3="0.241577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.874171"
                                 y3="-0.867416"
                                 z3="0.14598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.378149"
                                 y3="1.368437"
                                 z3="-0.416826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.707267"
                                 y3="2.456903"
                                 z3="0.313012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.80475"
                                 y3="0.326372"
                                 z3="-0.883325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.475368"
                                 y3="-1.091812"
                                 z3="0.989591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.691281"
                                 y3="2.433832"
                                 z3="0.220197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.597874"
                                 y3="0.319293"
                                 z3="-0.969205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.873085"
                                 y3="1.443512"
                                 z3="-0.47186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.86265"
                                 y3="3.705199"
                                 z3="-0.265811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.377859"
                                 y3="-0.753675"
                                 z3="-2.081165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.199312"
                                 y3="-1.182597"
                                 z3="2.318081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.172749"
                                 y3="-4.102364"
                                 z3="-1.082884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.731568"
                                 y3="0.774397"
                                 z3="-0.986106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.299627"
                                 y3="0.057665"
                                 z3="-1.748117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.302464"
                                 y3="1.328428"
                                 z3="-1.534289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.588798"
                                 y3="2.057972"
                                 z3="0.944279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.056485"
                                 y3="2.736045"
                                 z3="1.515079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.526229"
                                 y3="1.085409"
                                 z3="0.861384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.874164"
                                 y3="0.282242"
                                 z3="0.02477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.358324"
                                 y3="-0.581109"
                                 z3="1.099498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.887258"
                                 y3="-1.32312"
                                 z3="0.351344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.180462"
                                 y3="3.308944"
                                 z3="0.809232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.353565"
                                 y3="-0.513103"
                                 z3="-1.318657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.068524"
                                 y3="-0.507037"
                                 z3="-1.279314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.745568"
                                 y3="-1.989917"
                                 z3="0.39997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.38946"
                                 y3="-1.176681"
                                 z3="1.188002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.291689"
                                 y3="3.250953"
                                 z3="0.633694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.064728"
                                 y3="-0.525864"
                                 z3="-1.489404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.501806"
                                 y3="3.486605"
                                 z3="-1.134268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.928242"
                                 y3="4.186575"
                                 z3="-0.587499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.577509"
                                 y3="-4.110414"
                                 z3="-2.004718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.472068"
                                 y3="-5.109103"
                                 z3="-0.760776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.016319"
                                 y3="-3.402229"
                                 z3="-1.130063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.935147"
                                 y3="-1.441168"
                                 z3="-3.06385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="6.390247"
                                 y3="-2.427042"
                                 z3="3.833196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a52" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a41" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 23 Cl 1 N 2 O 8 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">427.7084999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14,19,21,24H,6-11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,23,24,20,21,17,22,26,16,13,18,19,14,15,28,25,27,1,12,11,7,10,4,5,6,8,9,3,2/E:(2,3)(4,5)(26,27)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,15.3,16.3,17.3,22.1,23.1,25.1,26.1,27.1/rA:52ClSOO1OO1OO1O1O1NNCC3CCCCC3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s2;s2;;;;s11;s11;s12;s11;s15;s3s13;;s14;s14;s17;s19s20;s19s21;s4s12s19;s1s16;s5s6s15;s7s10s22;s2;s13;s13;s15;s16;s16;s17;s17;s18;s18;s20;s21;s12;s22;s22;s23;s24;s26;s26;s29;s29;s29;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1375014 0.0500057 0.0414824</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= 26106 NPrTT= 130981 LenC2= 18127 LenP2D= 52928.</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= 352 RedAO= T EigKep= 4.88D-04 NBF= 352</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352</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= 318 318 318 318 318 MxSgAt= 52 MxSgA2= 52.</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">-2228.11832028953</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2227.21643349964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.901886789889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.09730487428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.880871374637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2225.49629482187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.601010052410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.74464103749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.248346215626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2228.77839772104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033756683544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.02292152177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244523800729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.04715568191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024234160144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.05830969935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011154017438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.05952409274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001214393385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.05974194350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217850768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.05977481647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032872970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.05979968153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024865059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06000908993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209408395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06000074339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008346535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06001273555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011992153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06001394541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001209867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06001653164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002586229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06001659223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06001659480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06001659540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06001659557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2229.06001659553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-2229.06001660</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.220442053223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.113206162821e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.739267205896e+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=      395170 IEndB=      395170 NGot=   402653184 MDV=   402398911</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402398911 LenY=   402274566</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=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 402652308 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= 560000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 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 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 9.11D+02 1.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 5.36D+02 5.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 1.25D+00 1.99D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 9.64D-04 3.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 1.50D-07 6.18D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 1.03D-11 3.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 3.41D-15 8.15D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.25D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 764 with 159 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 301.73 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">401.544 22.803 305.591 -13.262 25.160 198.061</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">678.267 44.934 580.397 -35.473 71.815 374.052</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">PT9364.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 06:32:35 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="118">-100.69888 -88.32478 -18.83505 -18.81807 -18.81177 -18.79637 -18.79634 -18.79264 -18.77012 -18.72992 -14.05360 -14.03003 -10.06101 -10.04149 -10.00262 -9.97558 -9.97409 -9.97156 -9.97093 -9.97061 -9.96634 -9.96543 -9.92588 -9.92332 -9.91946 -9.91907 -9.91616 -9.91460 -9.91110 -9.17747 -7.91585 -7.00323 -6.98966 -6.98939 -5.93555 -5.93434 -5.93297 -1.04316 -1.01831 -1.01053 -0.96319 -0.94441 -0.93861 -0.93702 -0.90971 -0.89840 -0.85248 -0.79104 -0.78138 -0.74799 -0.74413 -0.71748 -0.71073 -0.69338 -0.68715 -0.65777 -0.61927 -0.61552 -0.60120 -0.58993 -0.57756 -0.56185 -0.55434 -0.53828 -0.52149 -0.50917 -0.49847 -0.48870 -0.46649 -0.46477 -0.46053 -0.45482 -0.44942 -0.44758 -0.44331 -0.43972 -0.43020 -0.42704 -0.42566 -0.41940 -0.41084 -0.40861 -0.40811 -0.40611 -0.39688 -0.38807 -0.38715 -0.38342 -0.37024 -0.36832 -0.36574 -0.35986 -0.35596 -0.35346 -0.35229 -0.34707 -0.33785 -0.33614 -0.32744 -0.32367 -0.31642 -0.30922 -0.29951 -0.28425 -0.27832 -0.27728 -0.27461 -0.27173 -0.26809 -0.26401 -0.26285 -0.25927 -0.25345 -0.24128 -0.23631 -0.22159 -0.20452 -0.19110</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="234">-0.13675 -0.07699 -0.07550 -0.06945 -0.05254 -0.05103 -0.03893 -0.02820 0.00275 0.01343 0.01700 0.03691 0.03923 0.04861 0.05922 0.06290 0.07555 0.08410 0.09094 0.09438 0.09614 0.10260 0.10505 0.10768 0.11357 0.11852 0.12426 0.12637 0.12895 0.13361 0.13664 0.14545 0.14868 0.15154 0.15358 0.15894 0.16165 0.16746 0.17055 0.17510 0.17923 0.18448 0.19091 0.19704 0.20283 0.20904 0.21065 0.21360 0.21766 0.21964 0.22732 0.22979 0.23185 0.23591 0.24012 0.25256 0.25774 0.25914 0.26500 0.27732 0.27877 0.28182 0.29511 0.30010 0.30461 0.30725 0.31375 0.31764 0.32130 0.32363 0.33545 0.33820 0.34485 0.34866 0.35697 0.36250 0.36783 0.37083 0.37544 0.38723 0.39017 0.39561 0.40059 0.40708 0.40904 0.41312 0.41476 0.42348 0.43173 0.43547 0.44335 0.44591 0.45322 0.45859 0.46373 0.46832 0.48691 0.48831 0.49421 0.50562 0.51444 0.51858 0.53180 0.53934 0.56002 0.57119 0.57504 0.58377 0.59957 0.60605 0.61087 0.61158 0.61702 0.61922 0.62965 0.63186 0.63922 0.64462 0.65525 0.66200 0.66632 0.67006 0.69189 0.69331 0.70434 0.70857 0.72103 0.72530 0.72771 0.73887 0.75182 0.76304 0.76854 0.78217 0.79106 0.79724 0.80413 0.80950 0.81511 0.82115 0.82803 0.84789 0.86110 0.86840 0.87079 0.87599 0.88915 0.89493 0.90189 0.90942 0.91878 0.92902 0.94792 0.94839 0.96213 0.97670 0.99349 1.00536 1.01457 1.01862 1.02208 1.02581 1.03421 1.04445 1.05167 1.06102 1.06843 1.07459 1.08946 1.09758 1.10817 1.11871 1.12464 1.12892 1.15196 1.16944 1.17675 1.19362 1.21897 1.24236 1.25533 1.27813 1.32286 1.34920 1.37693 1.40952 1.42462 1.46064 1.47942 1.50259 1.53199 1.56500 1.61338 1.63681 1.67728 1.69947 1.72893 5.01963 5.02749 5.10261 5.89511 5.89667 5.91370 7.19431 8.65686 22.28506 22.35470 22.41761 22.47064 22.48102 22.48378 22.51754 22.56034 22.56207 22.56787 22.59254 22.60404 22.61591 22.65861 22.67059 22.73801 22.78572 31.51619 31.52868 41.37649 41.38444 41.44245 41.45352 41.45984 41.50686 41.52544 41.57571 191.41165 217.53148</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl S O O O O O O O O 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.051491 1.054369 -0.419201 -0.290499 -0.398064 -0.242302 -0.417525 -0.510841 -0.509285 -0.225568 -0.164596 -0.454447 -0.441250 0.460075 -0.136329 -0.389973 -0.390856 -0.259154 0.299182 -0.366780 -0.381346 -0.485842 -0.395911 -0.367747 0.149594 -0.586004 0.114906 0.180606 -0.728967 0.246827 0.245994 0.309259 0.252049 0.254942 0.285316 0.250053 0.232650 0.254644 0.235785 0.235404 0.344416 0.256434 0.270430 0.276730 0.209711 0.267180 0.294001 0.289964 0.285560 0.289902 0.389563 0.378433</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 O O O O O O O O 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">-0.051491 1.054369 -0.419201 -0.290499 -0.008501 -0.242302 -0.039092 -0.510841 -0.509285 -0.225568 -0.164596 -0.110031 0.051571 0.460075 0.172930 0.117018 0.144514 0.228140 0.299182 -0.130995 -0.145942 0.041022 -0.119181 -0.158036 0.149594 -0.024823 0.114906 0.180606 0.136458</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">-1.46920326e+00 -1.51429784e+00 -2.04768179e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.01544391e+02 2.28025801e+01 3.05590694e+02 -1.32621110e+01 2.51599941e+01 1.98060520e+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">-6.1528 -2.6391 -0.0025 -0.0022 -0.0019 2.0256 2.8128 10.0932 11.8100</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">-2.6123 8.6898 11.6332 14.0773 16.5952 24.9327 29.2881 34.0750 43.5366 51.4359 56.3384 63.9317 71.6322 78.4697 90.0554 101.5677 121.5981 130.7179 139.1277 145.2761 146.2763 184.7003 196.1747 201.7350 203.7918 215.8228 235.1922 254.8829 265.7951 278.5379 288.6707 314.4704 317.6048 349.4295 365.7993 386.4221 410.6255 414.5541 425.3835 447.6602 475.5547 493.4773 502.4985 510.4506 539.8147 563.4825 569.2079 584.0278 593.1705 596.5398 617.6041 633.4360 635.4657 637.6874 681.2920 692.2999 725.6745 748.6228 755.1172 772.9627 786.5312 803.0782 809.9748 819.4725 837.0550 838.5833 875.4424 899.4241 912.1635 928.8803 933.6087 935.7595 961.9709 989.6040 990.0419 996.4253 1014.7035 1025.5801 1032.5458 1038.6189 1038.7687 1045.5602 1061.4977 1093.8291 1097.1251 1104.9783 1135.5544 1155.0251 1157.4877 1183.2400 1191.7477 1215.9916 1222.9561 1226.7725 1241.1773 1258.6959 1264.5825 1276.0785 1282.0094 1287.9677 1290.6126 1313.8789 1319.7350 1324.3799 1334.0533 1355.3363 1356.5986 1368.3327 1372.7386 1379.6585 1393.2870 1415.4308 1417.6576 1434.5907 1440.1525 1459.8788 1468.6571 1478.4204 1481.9989 1490.2584 1504.4390 1525.3561 1544.8516 1587.4869 1625.9729 1644.9879 1669.7259 2986.5506 2991.3912 3005.9149 3018.2610 3025.1826 3035.3641 3041.3974 3041.6508 3051.3843 3062.5695 3075.0023 3087.1758 3101.7037 3121.9377 3146.6541 3148.1808 3163.2057 3168.8834 3190.5362 3199.2019 3513.8320 3517.3157 3529.2419</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">7.4943 9.2316 7.6192 12.6977 8.7883 8.6146 11.8791 8.4856 8.0780 9.0546 4.3484 5.6027 4.5113 6.5521 2.9168 3.1806 4.0235 2.4443 4.3677 3.8586 1.1837 6.1151 5.2269 3.9549 4.3378 4.7957 4.9349 5.9086 4.2213 5.6542 7.2732 5.3202 4.6709 8.5841 7.0514 3.9850 4.9448 3.1020 4.7444 3.2477 3.8373 5.0495 1.8099 3.3312 3.8075 2.5653 5.5038 1.8667 2.5966 4.8405 4.4451 5.5056 1.6693 1.4153 3.9729 5.1839 4.5426 4.6394 4.0344 1.7274 1.1548 1.4047 3.5692 1.1825 8.4635 1.7175 4.0937 4.4574 2.7682 5.0391 2.7958 1.5338 2.9160 1.3553 1.4733 2.9584 1.5225 2.7436 3.8472 2.0648 3.9467 2.7345 2.1510 1.6565 2.5054 2.4431 1.5833 1.4729 1.7189 1.5380 1.4921 1.2599 1.5511 1.6380 1.4113 1.1622 1.6278 1.3287 1.4305 1.4244 1.1916 1.1360 1.2593 1.3414 1.5152 1.7945 1.6698 1.3518 4.4598 1.8003 1.8464 1.0521 1.0508 3.4543 1.1131 1.0971 1.1136 1.3821 1.4456 1.0866 1.1159 2.8542 6.9318 6.9017 6.2682 8.3946 8.2488 1.0548 1.0608 1.0816 1.0603 1.0598 1.0630 1.0965 1.0247 1.1077 1.0573 1.1041 1.1067 1.1038 1.0887 1.1057 1.0933 1.0934 1.0955 1.1079 1.1077 1.0640 1.0642 1.0771</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0000 0.0004 0.0006 0.0015 0.0014 0.0032 0.0060 0.0058 0.0090 0.0141 0.0081 0.0135 0.0136 0.0238 0.0139 0.0193 0.0351 0.0246 0.0498 0.0480 0.0149 0.1229 0.1185 0.0948 0.1061 0.1316 0.1608 0.2262 0.1757 0.2585 0.3571 0.3100 0.2776 0.6175 0.5559 0.3506 0.4912 0.3141 0.5058 0.3835 0.5113 0.7245 0.2693 0.5114 0.6537 0.4799 1.0507 0.3751 0.5383 1.0149 0.9990 1.3016 0.3972 0.3391 1.0865 1.4638 1.4094 1.5319 1.3554 0.6081 0.4209 0.5338 1.3796 0.4679 3.4939 0.7116 1.8485 2.1245 1.3571 2.5616 1.4358 0.7913 1.5899 0.7820 0.8508 1.7306 0.9236 1.7002 2.4166 1.3123 2.5091 1.7613 1.4280 1.1677 1.7768 1.7575 1.2029 1.1577 1.3568 1.2687 1.2486 1.0976 1.3668 1.4524 1.2809 1.0848 1.5337 1.2748 1.3852 1.3922 1.1694 1.1554 1.2922 1.3863 1.5887 1.9422 1.8105 1.4913 4.9516 2.0190 2.1119 1.2419 1.2443 4.1886 1.3602 1.3777 1.4152 1.7798 1.8707 1.4218 1.4881 3.9127 9.7470 10.2477 9.7638 13.3837 13.5498 5.5431 5.5930 5.7580 5.6910 5.7146 5.7707 5.9757 5.5856 6.0769 5.8429 6.1509 6.2144 6.2566 6.2519 6.4503 6.3845 6.4461 6.4816 6.6447 6.6799 7.7400 7.7574 7.9046</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.5261 1.1432 3.9596 1.2996 0.1038 0.1306 0.6160 0.3971 1.8511 0.0864 1.4315 2.0760 1.2523 9.6539 1.4038 7.2558 0.4718 0.9042 1.8363 0.5787 0.0348 14.4587 8.8250 0.0169 11.8424 1.8069 12.3884 8.0140 16.0043 0.5867 10.1421 8.1986 3.3666 11.4078 33.5194 10.1338 13.1388 3.2976 17.1644 11.9375 11.5934 47.3874 33.2939 12.5060 50.4424 118.8752 17.6492 34.1295 14.7518 60.4445 10.3278 11.4728 94.7890 123.3009 74.9070 47.7717 12.2096 6.0327 28.3704 36.6338 8.6652 11.3235 14.6474 12.6483 44.4144 60.1478 11.1332 14.7166 27.7342 14.5992 5.9696 4.8674 25.4232 1.4519 102.3310 1.7780 8.5144 107.7506 9.9156 63.7682 2.4880 271.2395 156.7822 29.7506 34.8614 56.1530 24.6533 37.3409 6.7574 4.2778 100.6483 59.6865 16.3243 53.5198 17.0479 17.8388 92.3635 67.7932 18.8840 3.7867 6.9425 2.0695 1.8295 25.4421 52.4413 283.0873 48.3511 48.9822 4.0687 63.6867 64.3196 13.1810 10.9152 15.7904 37.7131 10.3444 23.8876 363.4477 337.2126 38.0925 27.7273 71.5632 67.1536 169.3431 340.3964 144.7417 217.6112 27.9827 9.4786 16.2084 22.6197 19.4934 10.9824 6.2826 0.3051 7.3175 15.5406 7.0436 21.7565 9.4584 21.5205 12.4642 3.8384 17.8054 14.1230 0.0319 0.0033 22.5690 47.6753 41.7976</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="52">17 16 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a4 a25" order="S"/>
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                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
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                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H23ClN2O8S/c1-29(26,27)28-11-10-20(9-8-18)13-4-2-12(3-5-13)16(23)19-14(17(24)25)6-7-15(21)22/h2-5,14,19,21,24H,6-11H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
