<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295440</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)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="-0.75161"
                        y3="2.74867"
                        z3="-2.2197"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.33835"
                        y3="1.73414"
                        z3="0.40406"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.61701"
                        y3="-0.14477"
                        z3="1.25989"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.56263"
                        y3="-1.7492"
                        z3="-1.16805"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.51072"
                        y3="2.01538"
                        z3="0.1823"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.51795"
                        y3="-2.83264"
                        z3="0.57279"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.09295"
                        y3="1.71997"
                        z3="-0.54383"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.35088"
                        y3="-1.49302"
                        z3="-0.98766"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.01099"
                        y3="-1.69246"
                        z3="-0.58539"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.70174"
                        y3="-1.93529"
                        z3="0.1601"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.35573"
                        y3="-2.46404"
                        z3="0.53493"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.00841"
                        y3="-1.04557"
                        z3="-1.34352"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.69835"
                        y3="-2.57909"
                        z3="0.89884"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.34248"
                        y3="-1.17439"
                        z3="-0.96652"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.84602"
                        y3="-1.76424"
                        z3="-0.48899"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.04521"
                        y3="-0.41061"
                        z3="0.1716"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.13858"
                        y3="-2.05006"
                        z3="0.55032"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.34638"
                        y3="1.28771"
                        z3="1.12438"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.85235"
                        y3="1.89352"
                        z3="0.3414"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.45439"
                        y3="-2.10735"
                        z3="-0.39161"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.66845"
                        y3="1.14246"
                        z3="0.40471"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.58703"
                        y3="2.27252"
                        z3="-0.80703"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.50839"
                        y3="1.48379"
                        z3="1.50869"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.9783"
                        y3="2.24323"
                        z3="-0.78815"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.90626"
                        y3="1.44039"
                        z3="1.52361"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.61745"
                        y3="1.81427"
                        z3="0.38205"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.41647"
                        y3="-2.97938"
                        z3="1.11576"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.74769"
                        y3="-0.44134"
                        z3="-2.21176"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.96259"
                        y3="-3.18144"
                        z3="1.76765"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1154"
                        y3="-0.67415"
                        z3="-1.55037"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.88324"
                        y3="-2.61359"
                        z3="0.22205"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.54627"
                        y3="-1.93558"
                        z3="-1.33013"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.97424"
                        y3="-0.36975"
                        z3="0.77115"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.10551"
                        y3="0.40756"
                        z3="-0.58231"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.51632"
                        y3="-0.93998"
                        z3="-1.8377"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.69721"
                        y3="-2.65756"
                        z3="-0.17716"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.27682"
                        y3="-2.51914"
                        z3="1.5325"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.62751"
                        y3="-1.06475"
                        z3="0.59092"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.45056"
                        y3="1.90423"
                        z3="2.04009"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.88905"
                        y3="0.30327"
                        z3="1.36506"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.9532"
                        y3="1.19888"
                        z3="2.39901"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.55485"
                        y3="2.54043"
                        z3="-1.66707"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.43345"
                        y3="1.11449"
                        z3="2.42211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C18H17Cl2NO4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.16789999999975</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/C18H17Cl2NO4S/c1-12-2-5-14(6-3-12)21-18(23)24-8-9-26-17(22)11-25-16-7-4-13(19)10-15(16)20/h2-7,10,21H,8-9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,25,11,12,23,15,16,24,18,10,26,9,22,19,21,20,2,1,8,7,6,4,5,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:43ClClSOOO1O1NC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s9;s10s11;s10s12;s4;s3s15;s10;s5;s5;s4s6s8;s3s7s18;s1s19;s19;s22;s23;s2s24s25;s11;s12;s13;s14;s15;s15;s16;s16;s8;s17;s17;s17;s18;s18;s23;s24;s25;/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-5561.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=000295440.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295440</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 22 23 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">22 26 16 21 15 20 18 19 20 21 9 20 35 11 12 13 14 17 13 27 14 28 29 30 16 31 32 33 34 36 37 38 21 39 40 22 23 24 25 41 26 42 26 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.7089 1.7229 1.8152 1.8133 1.452 1.3998 1.4544 1.3777 1.2084 1.1889 1.434 1.3966 1.0275 1.4033 1.41 1.4025 1.4062 1.4933 1.3958 1.0951 1.3923 1.0895 1.0897 1.0902 1.5193 1.1083 1.1078 1.1065 1.1142 1.1002 1.0972 1.1007 1.5122 1.1088 1.1119 1.415 1.4003 1.3917 1.3986 1.0872 1.4007 1.0924 1.396 1.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">16 15 18 9 9 20 8 8 11 13 13 14 9 9 13 9 9 14 10 10 11 10 10 12 4 4 4 16 16 31 3 3 3 15 15 33 10 10 10 36 36 37 5 5 5 21 21 39 5 5 22 4 4 6 3 3 7 1 1 19 19 19 25 22 22 26 23 23 26 2 2 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">21 20 19 20 35 35 11 12 12 14 17 17 13 27 27 14 28 28 11 29 29 12 30 30 16 31 32 31 32 32 15 33 34 33 34 34 36 37 38 37 38 38 21 39 40 39 40 40 22 23 23 6 8 8 7 18 18 19 24 24 25 41 41 26 42 42 26 43 43 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">103.4623 115.9585 116.7055 124.7169 117.3771 117.5555 122.2578 117.2054 120.5128 119.1843 121.0279 119.7875 119.3245 120.5945 120.0791 119.3258 120.9087 119.7632 120.864 120.0139 119.1218 120.7852 119.7512 119.4629 108.0581 109.7332 101.8417 113.5419 112.6477 110.326 106.7392 109.2905 109.921 112.2461 111.5386 107.1029 110.9904 112.8309 111.607 106.9708 107.0466 107.0813 104.0113 108.1031 110.2953 111.3638 112.1832 110.6205 113.3448 125.8495 120.7758 123.6858 106.0399 130.2564 122.2977 107.5223 130.1796 119.4544 120.3842 120.1579 119.0923 121.3368 119.5708 118.2916 120.7303 120.9765 119.482 120.0508 120.4671 118.7316 119.0755 122.1908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">21 21 21 16 16 20 20 20 15 15 19 19 19 18 18 20 20 35 35 9 9 35 35 8 8 12 12 8 8 11 11 14 14 17 17 13 13 17 17 13 13 13 14 14 14 9 9 27 27 9 9 28 28 4 4 4 31 31 31 32 32 32 5 5 39 39 40 40 5 5 23 23 5 5 22 22 1 1 19 19 19 19 41 41 22 22 42 42 23 23 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">16 16 16 21 21 15 15 15 20 20 18 18 18 19 19 9 9 9 9 20 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">15 33 34 7 18 16 31 32 6 8 21 39 40 22 23 11 12 11 12 4 6 4 6 13 27 13 27 14 28 14 28 11 29 11 29 12 30 12 30 36 37 38 36 37 38 10 29 10 29 10 30 10 30 3 33 34 3 33 34 3 33 34 3 7 3 7 3 7 1 24 1 24 25 41 25 41 26 42 26 42 26 43 26 43 2 25 2 25 2 24 2 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-108.2576 130.1332 12.8584 -8.7277 171.4826 -86.9754 37.3073 154.1967 -26.641 154.7554 157.8169 -83.7203 37.3401 -161.9733 20.0156 5.0169 -176.7566 178.0329 -3.7406 174.0736 -4.4039 1.0689 -177.4086 177.7568 -2.7608 -0.4123 179.0701 -177.9787 1.4635 0.2804 179.7227 0.4921 -179.3074 -179.6776 0.5229 -0.6266 179.6942 179.5409 -0.1383 -109.9863 10.062 130.6944 69.843 -170.1087 -49.4763 0.0218 179.823 -179.4633 0.3378 0.2442 179.9244 -179.2045 0.4756 56.2487 175.9673 -63.8319 -65.718 54.0006 174.2014 167.9589 -72.3226 47.8782 -163.7608 16.472 80.0398 -99.7274 -44.5633 135.6694 2.6206 -178.058 -179.2556 0.0658 178.4909 -1.5905 0.6163 -179.4651 178.4363 -1.1109 -0.8787 179.574 -0.462 179.4301 179.618 -0.4899 -178.415 1.049 1.1311 -179.4049 179.085 -0.3773 -0.8067 179.7311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">218</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 20503 NPrTT= 102069 LenC2= 17324 LenP2D= 52644.</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= 318 RedAO= T EigKep= 5.12D-04 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 218</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="123">0.00350 0.00384 0.00569 0.00848 0.00894 0.01236 0.01365 0.01505 0.01547 0.01740 0.01786 0.01904 0.01939 0.01990 0.02050 0.02057 0.02069 0.02083 0.02094 0.02104 0.02108 0.02112 0.02117 0.02123 0.02133 0.02144 0.02148 0.02318 0.03017 0.03726 0.04399 0.05350 0.05650 0.06109 0.06274 0.06537 0.07177 0.07234 0.07541 0.09107 0.10961 0.11412 0.11609 0.13777 0.13853 0.14996 0.15847 0.15983 0.15990 0.15997 0.16000 0.16001 0.16002 0.16002 0.16014 0.16027 0.16036 0.19747 0.21957 0.22011 0.22356 0.22802 0.22895 0.23093 0.23781 0.24171 0.24650 0.24819 0.24933 0.24961 0.24986 0.25007 0.25025 0.25112 0.25289 0.25347 0.25987 0.27717 0.29125 0.30446 0.31242 0.32214 0.32403 0.32498 0.32800 0.32833 0.32915 0.33226 0.33280 0.33632 0.33690 0.33974 0.34066 0.34271 0.34535 0.34640 0.34795 0.34816 0.34844 0.35143 0.36243 0.37509 0.40138 0.41044 0.41129 0.41611 0.41833 0.42980 0.43649 0.44511 0.44601 0.44964 0.45570 0.45666 0.45917 0.46099 0.46642 0.46809 0.49243 0.53820 0.95435 1.00144 1.06443</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.00138507D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189167 0.00000207 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000091 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="208">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="208">3.42388 3.43972 3.57709 3.53211 2.78408 2.68897 2.75472 2.64154 2.37130 2.34630 2.69416 2.60723 1.93540 2.67849 2.68375 2.67769 2.68387 2.87050 2.66899 2.06379 2.65959 2.07320 2.07270 2.07279 2.90005 2.08773 2.08735 2.08334 2.08499 2.09213 2.08571 2.08968 2.89287 2.09951 2.09444 2.68407 2.67779 2.65446 2.66930 2.06606 2.66454 2.06512 2.65482 2.06563 1.72298 2.03216 2.04451 2.22771 2.04923 2.00492 2.14816 2.04772 2.08730 2.05215 2.12019 2.11083 2.08131 2.09159 2.11023 2.09630 2.09457 2.09214 2.13144 2.08078 2.07096 2.11784 2.08825 2.07707 1.89842 1.90957 1.85510 1.96790 1.91372 1.91564 1.94746 1.85599 1.85281 1.94567 1.93302 1.92534 1.94257 1.94510 1.94629 1.87590 1.86827 1.88205 1.88112 1.93956 1.93817 1.89534 1.90790 1.90104 2.03421 2.18049 2.06849 2.16916 1.86856 2.24543 2.16679 1.92800 2.18837 2.08585 2.07578 2.12154 2.10638 2.10584 2.07094 2.06772 2.10006 2.11541 2.07980 2.09892 2.10447 2.07381 2.08695 2.12243 -1.62008 2.53806 0.48746 -0.15929 2.98951 -1.87019 0.28639 2.35371 -0.38045 2.76999 -3.10609 -1.03130 1.08778 -3.13716 0.00379 -0.14872 2.98974 3.05134 -0.09337 3.10230 -0.02993 -0.09651 3.05444 -3.13932 0.01361 0.00547 -3.12479 3.13797 -0.02351 -0.00664 3.11507 -0.00706 3.13598 3.12811 -0.01203 0.00586 -3.12938 -3.12936 0.01859 -1.91870 0.17519 2.27947 1.21626 -2.97303 -0.86875 0.00147 -3.14156 3.13161 -0.01143 0.00087 3.13615 -3.12086 0.01442 1.13086 -3.07999 -0.92914 -0.99049 1.08185 -3.05049 -3.13049 -1.05816 1.09269 -2.91539 0.23352 1.26497 -1.86930 -0.80700 2.34191 0.01075 -3.13581 -3.13024 0.00639 3.13636 -0.01257 -0.00590 3.12837 3.13470 -0.00837 -0.00195 3.13816 0.00106 3.13990 -3.13335 0.00549 3.14102 -0.00313 0.00092 3.13996 -3.14059 0.00358 0.00376 -3.13526</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="208">0.00007 0.00004 0.00001 -0.00004 -0.00001 0.00009 -0.00003 -0.00004 -0.00010 -0.00006 0.00000 -0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00003 0.00004 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00010 0.00004 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="208">0.00027 0.00020 -0.00005 -0.00003 -0.00010 0.00019 -0.00014 -0.00005 -0.00003 -0.00006 0.00002 -0.00008 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00007 0.00006 -0.00003 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00016 0.00010 -0.00003 -0.00006 0.00009 0.00008 0.00003 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00009 0.00001 -0.00014 0.00006 0.00008 -0.00008 0.00008 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00008 0.00026 -0.00012 -0.00012 -0.00005 -0.00005 -0.00022 0.00018 -0.00009 0.00017 -0.00011 0.00007 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00016 0.00007 0.00017 -0.00012 0.00015 -0.00011 -0.00001 0.00003 -0.00002 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 0.00003 0.00001 -0.00012 0.00011 -0.00004 0.00002 0.00002 -0.00015 0.00007 0.00008 -0.00001 0.00005 -0.00003 -0.00003 -0.00009 0.00012 -0.00071 -0.00091 -0.00103 0.00106 0.00186 0.00056 0.00062 0.00063 -0.00103 -0.00039 -0.00028 -0.00048 -0.00046 -0.00045 -0.00058 -0.00024 -0.00018 -0.00019 -0.00012 -0.00073 -0.00006 -0.00079 -0.00012 0.00016 0.00037 0.00009 0.00031 -0.00023 -0.00008 -0.00016 -0.00002 -0.00015 -0.00009 -0.00017 -0.00011 0.00008 0.00011 0.00010 0.00013 0.00023 0.00023 0.00025 0.00021 0.00021 0.00022 0.00007 0.00001 -0.00015 -0.00021 0.00008 0.00005 -0.00006 -0.00010 0.00033 0.00052 0.00064 0.00002 0.00021 0.00034 0.00020 0.00039 0.00052 0.00141 0.00223 0.00149 0.00231 0.00161 0.00242 -0.00040 -0.00013 -0.00027 -0.00001 0.00002 0.00021 -0.00012 0.00007 0.00037 0.00028 0.00011 0.00002 0.00013 0.00018 -0.00005 -0.00001 0.00004 -0.00009 0.00013 0.00000 -0.00016 -0.00003 -0.00021 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="208">0.00031 0.00021 0.00012 -0.00011 -0.00007 0.00022 -0.00012 -0.00007 -0.00007 -0.00007 0.00002 -0.00009 -0.00005 0.00001 -0.00004 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00003 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00013 0.00009 -0.00002 -0.00006 0.00009 0.00007 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00024 0.00009 0.00015 -0.00012 0.00010 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00006 -0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00011 0.00001 -0.00012 0.00010 -0.00008 -0.00034 0.00019 -0.00020 0.00028 -0.00008 0.00013 -0.00002 0.00005 0.00003 0.00000 -0.00001 -0.00004 -0.00012 -0.00004 0.00023 -0.00014 0.00019 -0.00012 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00004 -0.00005 0.00001 0.00001 -0.00015 0.00014 -0.00005 0.00004 0.00001 -0.00019 0.00009 0.00010 0.00000 0.00005 -0.00005 -0.00001 -0.00011 0.00012 0.00030 0.00003 -0.00012 0.00005 0.00095 -0.00017 -0.00025 -0.00029 0.00009 0.00093 -0.00158 -0.00184 -0.00187 -0.00036 -0.00031 0.00061 0.00057 0.00067 0.00063 -0.00052 0.00037 -0.00059 0.00031 -0.00002 0.00014 0.00002 0.00018 -0.00002 0.00017 -0.00006 0.00013 -0.00008 -0.00005 -0.00010 -0.00007 0.00004 0.00005 0.00006 0.00006 0.00016 0.00017 0.00017 0.00014 0.00015 0.00015 0.00005 0.00002 -0.00011 -0.00014 0.00003 0.00002 -0.00016 -0.00017 0.00040 0.00060 0.00092 0.00035 0.00055 0.00086 0.00046 0.00066 0.00098 0.00074 0.00165 0.00093 0.00185 0.00105 0.00197 -0.00048 -0.00004 -0.00053 -0.00008 -0.00005 0.00018 0.00000 0.00022 0.00053 0.00040 0.00009 -0.00004 0.00007 0.00017 -0.00015 -0.00005 0.00007 -0.00002 0.00020 0.00011 -0.00015 -0.00006 -0.00024 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="208">3.42419 3.43994 3.57721 3.53200 2.78402 2.68919 2.75459 2.64147 2.37124 2.34623 2.69418 2.60714 1.93535 2.67851 2.68371 2.67772 2.68385 2.87049 2.66899 2.06381 2.65963 2.07319 2.07269 2.07278 2.89999 2.08779 2.08733 2.08328 2.08504 2.09215 2.08571 2.08968 2.89274 2.09960 2.09442 2.68402 2.67788 2.65453 2.66932 2.06604 2.66454 2.06508 2.65480 2.06562 1.72299 2.03217 2.04449 2.22747 2.04931 2.00507 2.14804 2.04783 2.08731 2.05217 2.12019 2.11081 2.08133 2.09157 2.11023 2.09629 2.09464 2.09209 2.13140 2.08080 2.07099 2.11784 2.08827 2.07707 1.89841 1.90968 1.85511 1.96778 1.91381 1.91556 1.94712 1.85618 1.85261 1.94595 1.93294 1.92547 1.94255 1.94515 1.94632 1.87590 1.86826 1.88201 1.88100 1.93952 1.93839 1.89520 1.90809 1.90092 2.03421 2.18052 2.06845 2.16918 1.86857 2.24539 2.16682 1.92795 2.18838 2.08586 2.07563 2.12168 2.10633 2.10589 2.07094 2.06753 2.10014 2.11551 2.07980 2.09897 2.10442 2.07380 2.08683 2.12255 -1.61979 2.53809 0.48734 -0.15924 2.99046 -1.87036 0.28613 2.35342 -0.38036 2.77093 -3.10767 -1.03314 1.08591 -3.13752 0.00347 -0.14812 2.99031 3.05202 -0.09274 3.10177 -0.02956 -0.09710 3.05475 -3.13934 0.01375 0.00549 -3.12461 3.13795 -0.02335 -0.00669 3.11520 -0.00714 3.13593 3.12801 -0.01210 0.00590 -3.12934 -3.12930 0.01865 -1.91854 0.17537 2.27964 1.21640 -2.97288 -0.86861 0.00153 -3.14154 3.13150 -0.01157 0.00089 3.13617 -3.12102 0.01425 1.13126 -3.07939 -0.92823 -0.99014 1.08239 -3.04963 -3.13002 -1.05749 1.09367 -2.91465 0.23517 1.26591 -1.86746 -0.80595 2.34387 0.01027 -3.13584 -3.13076 0.00631 3.13631 -0.01239 -0.00590 3.12859 3.13523 -0.00797 -0.00186 3.13811 0.00112 3.14007 -3.13350 0.00544 3.14109 -0.00315 0.00112 3.14007 -3.14074 0.00352 0.00351 -3.13541</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000099 0.000021 0.006858 0.001892</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">-3.262599e-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 22 23 23 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">22 26 16 21 15 20 18 19 20 21 9 20 35 11 12 13 14 17 13 27 14 28 29 30 16 31 32 33 34 36 37 38 21 39 40 22 23 24 25 41 26 42 26 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.8118 1.8202 1.8929 1.8691 1.4733 1.4229 1.4577 1.3978 1.2548 1.2416 1.4257 1.3797 1.0242 1.4174 1.4202 1.417 1.4202 1.519 1.4124 1.0921 1.4074 1.0971 1.0968 1.0969 1.5346 1.1048 1.1046 1.1025 1.1033 1.1071 1.1037 1.1058 1.5308 1.111 1.1083 1.4204 1.417 1.4047 1.4125 1.0933 1.41 1.0928 1.4049 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">16 15 18 9 9 20 8 8 11 13 13 14 9 9 13 9 9 14 10 10 11 10 10 12 4 4 4 16 16 31 3 3 3 15 15 33 10 10 10 36 36 37 5 5 5 21 21 39 5 5 22 4 4 6 3 3 7 1 1 19 19 19 25 22 22 26 23 23 26 2 2 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">21 20 19 20 35 35 11 12 12 14 17 17 13 27 27 14 28 28 11 29 29 12 30 30 16 31 32 31 32 32 15 33 34 33 34 34 36 37 38 37 38 38 21 39 40 39 40 40 22 23 23 6 8 8 7 18 18 19 24 24 25 41 41 26 42 42 26 43 43 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">98.7193 116.4341 117.142 127.6386 117.412 114.8735 123.0802 117.3259 119.5936 117.5794 121.4778 120.9418 119.2502 119.8393 120.9072 120.109 120.0102 119.8711 122.1225 119.22 118.6575 121.3434 119.6481 119.0076 108.7714 109.4105 106.2892 112.7522 109.6479 109.7579 111.5813 106.3403 106.1583 111.4789 110.7538 110.3138 111.3011 111.446 111.5144 107.4812 107.0438 107.8337 107.7803 111.1286 111.0487 108.5948 109.3147 108.9218 116.5516 124.9329 118.5155 124.2835 107.0603 128.6539 124.1477 110.4664 125.3846 119.5104 118.9336 121.5553 120.6867 120.656 118.656 118.4715 120.3245 121.2039 119.1635 120.2592 120.5771 118.8204 119.5732 121.6062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">21 21 21 16 16 20 20 20 15 15 19 19 19 18 18 20 20 35 35 9 9 35 35 8 8 12 12 8 8 11 11 14 14 17 17 13 13 17 17 13 13 13 14 14 14 9 9 27 27 9 9 28 28 4 4 4 31 31 31 32 32 32 5 5 39 39 40 40 5 5 23 23 5 5 22 22 1 1 19 19 19 19 41 41 22 22 42 42 23 23 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">16 16 16 21 21 15 15 15 20 20 18 18 18 19 19 9 9 9 9 20 20 20 20 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">15 33 34 7 18 16 31 32 6 8 21 39 40 22 23 11 12 11 12 4 6 4 6 13 27 13 27 14 28 14 28 11 29 11 29 12 30 12 30 36 37 38 36 37 38 10 29 10 29 10 30 10 30 3 33 34 3 33 34 3 33 34 3 7 3 7 3 7 1 24 1 24 25 41 25 41 26 42 26 42 26 43 26 43 2 25 2 25 2 24 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-92.8239 145.4199 27.9295 -9.1266 171.2863 -107.1537 16.4088 134.8577 -21.798 158.709 -177.9657 -59.0889 62.3253 -179.7458 0.2171 -8.5212 171.2997 174.8292 -5.35 177.7484 -1.7151 -5.5297 175.0068 -179.8697 0.7796 0.3133 -179.0374 179.7924 -1.3472 -0.3802 178.4802 -0.4047 179.6785 179.2277 -0.6891 0.3356 -179.3005 -179.2988 1.0651 -109.9334 10.0379 130.6039 69.6867 -170.342 -49.776 0.0844 -179.9983 179.4279 -0.6547 0.0497 179.6881 -178.8123 0.8261 64.7936 -176.4705 -53.2361 -56.7507 61.9853 -174.7803 -179.3638 -60.6278 62.6066 -167.0393 13.3798 72.4776 -107.1033 -46.2377 134.1814 0.616 -179.6686 -179.3494 0.366 179.7 -0.7201 -0.3378 179.2421 179.6051 -0.4798 -0.1119 179.8032 0.0605 179.903 -179.5277 0.3148 179.9673 -0.1793 0.0529 179.9063 -179.9427 0.2049 0.2152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.751614"
                                 y3="2.748669"
                                 z3="-2.219697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.338353"
                                 y3="1.734137"
                                 z3="0.404058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.617014"
                                 y3="-0.144766"
                                 z3="1.259886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.562627"
                                 y3="-1.749203"
                                 z3="-1.168051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.510723"
                                 y3="2.01538"
                                 z3="0.182302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.517947"
                                 y3="-2.832635"
                                 z3="0.572786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.092949"
                                 y3="1.719971"
                                 z3="-0.543826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.350875"
                                 y3="-1.493018"
                                 z3="-0.987655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.010991"
                                 y3="-1.692459"
                                 z3="-0.58539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.70174"
                                 y3="-1.935292"
                                 z3="0.160099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.355725"
                                 y3="-2.46404"
                                 z3="0.534926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.008412"
                                 y3="-1.045567"
                                 z3="-1.343516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.698348"
                                 y3="-2.579093"
                                 z3="0.898837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.342476"
                                 y3="-1.17439"
                                 z3="-0.96652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.84602"
                                 y3="-1.764238"
                                 z3="-0.488994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.045206"
                                 y3="-0.410612"
                                 z3="0.171598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.138584"
                                 y3="-2.050064"
                                 z3="0.550324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.346384"
                                 y3="1.287714"
                                 z3="1.124378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.852353"
                                 y3="1.89352"
                                 z3="0.341399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.454392"
                                 y3="-2.107352"
                                 z3="-0.391612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.668446"
                                 y3="1.142458"
                                 z3="0.404708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.587028"
                                 y3="2.272518"
                                 z3="-0.807033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.508388"
                                 y3="1.483793"
                                 z3="1.50869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.978296"
                                 y3="2.24323"
                                 z3="-0.788148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.906258"
                                 y3="1.44039"
                                 z3="1.52361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.617451"
                                 y3="1.814268"
                                 z3="0.382046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.416472"
                                 y3="-2.979384"
                                 z3="1.115764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.747694"
                                 y3="-0.441344"
                                 z3="-2.211762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.962585"
                                 y3="-3.181444"
                                 z3="1.767648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.115396"
                                 y3="-0.674153"
                                 z3="-1.550371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.883239"
                                 y3="-2.613587"
                                 z3="0.222047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.54627"
                                 y3="-1.935583"
                                 z3="-1.330128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.974238"
                                 y3="-0.369748"
                                 z3="0.771152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.10551"
                                 y3="0.407557"
                                 z3="-0.582311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.516317"
                                 y3="-0.939977"
                                 z3="-1.837701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.697206"
                                 y3="-2.657562"
                                 z3="-0.177158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.276823"
                                 y3="-2.519145"
                                 z3="1.532499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.627513"
                                 y3="-1.064746"
                                 z3="0.590924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.450559"
                                 y3="1.904229"
                                 z3="2.040086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.889046"
                                 y3="0.303269"
                                 z3="1.365057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.953199"
                                 y3="1.198884"
                                 z3="2.399014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.554852"
                                 y3="2.540428"
                                 z3="-1.667074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.433447"
                                 y3="1.114486"
                                 z3="2.422107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H17Cl2NO4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.16789999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17Cl2NO4S/c1-12-2-5-14(6-3-12)21-18(23)24-8-9-26-17(22)11-25-16-7-4-13(19)10-15(16)20/h2-7,10,21H,8-9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,25,11,12,23,15,16,24,18,10,26,9,22,19,21,20,2,1,8,7,6,4,5,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:43ClClSOOO1O1NC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s9;s10s11;s10s12;s4;s3s15;s10;s5;s5;s4s6s8;s3s7s18;s1s19;s19;s22;s23;s2s24s25;s11;s12;s13;s14;s15;s15;s16;s16;s8;s17;s17;s17;s18;s18;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 5.380664 0.000000 6.290022 9.190284 0.000000 6.320561 9.686724 2.910679 0.000000 2.810837 5.860031 3.934013 5.030870 0.000000 7.045491 9.088747 2.984073 2.301238 5.261623 0.000000 4.318267 8.484429 2.646746 3.556040 2.698596 4.722676 0.000000 4.891860 7.556267 3.464767 2.233835 3.792560 2.364658 3.681726 0.000000 4.789896 6.411034 4.354632 3.621251 3.822252 3.006144 4.613117 1.433971 0.000000 5.604098 4.525036 6.658991 6.406318 5.091976 5.312313 6.887298 4.235166 2.802651 0.000000 5.909062 6.516778 4.656958 4.331813 4.576055 2.897462 5.528382 2.484677 1.403313 2.433897 0.000000 3.902546 5.434074 5.383652 4.628206 3.742364 4.393294 5.010875 2.427568 1.409990 2.433070 2.442665 0.000000 6.245527 5.665545 5.857421 5.713020 5.148068 4.236477 6.596950 3.746488 2.415828 1.402501 1.395817 2.802831 0.000000 4.414939 4.394689 6.444574 5.936435 4.431159 5.361245 6.172507 3.707130 2.418569 1.406170 2.804410 1.392282 2.422323 0.000000 7.395618 10.805444 2.681739 1.452048 5.790592 2.772864 3.900766 3.540941 4.858498 7.577550 5.347550 5.959956 6.739348 7.228446 0.000000 7.021572 10.605295 1.815152 2.405104 5.142673 3.523377 2.976999 4.020392 5.270796 7.895565 5.789528 6.272562 7.120864 7.513755 1.519329 0.000000 6.494030 3.972533 8.017664 7.896327 6.187029 6.702412 8.228329 5.727987 4.295899 1.493308 3.805474 3.793893 2.521128 2.508710 9.049032 9.336661 0.000000 4.209373 6.738239 2.688145 4.403388 1.454419 4.319038 2.453618 3.491873 3.694212 5.263545 4.161765 4.132767 4.926810 4.903213 4.915774 4.180118 6.446330 0.000000 2.701970 4.489268 4.997346 5.919453 1.377729 5.809389 4.047116 4.253144 3.798167 4.255926 4.390037 3.391390 4.585925 3.652833 6.822038 6.333961 5.137589 2.411328 0.000000 6.099288 8.724506 2.816182 1.399755 4.593925 1.208362 3.883211 1.396576 2.507548 5.188419 2.980345 3.744933 4.374134 4.920455 2.418077 3.147769 6.660170 3.879740 5.242027 0.000000 4.600459 8.028631 1.813300 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0.000000 3.981858 1.722907 7.546251 8.164230 4.137894 7.698909 6.774629 6.123601 5.122462 3.866133 5.382021 4.238314 4.821996 3.517992 9.230101 8.946284 3.902942 5.046580 2.766532 7.269452 6.321736 2.397190 2.413853 1.400672 1.395976 0.000000 6.730551 7.472738 4.277768 4.077677 5.082116 2.175444 5.657005 2.739848 2.175506 3.424423 1.095098 3.437732 2.163274 3.899449 4.865462 5.377287 4.683150 4.367257 5.094581 2.680623 4.750428 5.940845 4.876415 6.513450 5.544482 6.307930 0.000000 3.190025 5.713964 5.584888 4.623710 3.653854 4.912880 4.712094 2.647347 2.180162 3.417002 3.433545 1.089454 3.892241 2.152049 6.000635 6.264107 4.659961 4.301701 3.461383 4.042510 4.585232 3.169036 4.257531 3.769509 4.706732 4.477849 4.343888 0.000000 7.247869 6.117036 6.372689 6.418536 5.969720 4.650218 7.411154 4.628336 3.400380 2.164130 2.148551 3.892526 1.089716 3.412954 7.311498 7.702858 2.738041 5.597897 5.387213 5.032471 6.480755 6.042824 4.694443 6.082010 4.723497 5.442023 2.475014 4.981949 0.000000 4.213214 3.815913 7.314584 6.774798 4.835750 6.395420 6.729674 4.575453 3.406680 2.165015 3.894604 2.149446 3.411076 1.090195 8.105489 8.344463 2.711635 5.559738 3.910640 5.866798 6.369870 3.401666 4.073949 3.018427 3.736896 3.190381 4.989635 2.469342 4.315638 0.000000 8.152759 11.109310 2.962349 2.103223 6.367716 2.401168 4.750939 3.898288 5.045188 7.615499 5.250429 6.294539 6.616383 7.462904 1.108313 2.209497 9.045364 5.342630 7.295565 2.555807 4.364235 8.172967 7.700446 9.295854 8.877221 9.586096 4.569961 6.507647 7.041069 8.419087 0.000000 7.899170 11.616766 3.692862 1.998961 6.576799 3.687346 4.472150 4.232551 5.612209 8.381554 6.212185 6.614844 7.607028 7.933722 1.107798 2.198132 9.866388 5.835519 7.641885 3.235742 4.556958 8.298535 8.337819 9.509177 9.538671 10.048219 5.778126 6.528707 8.217742 8.755808 1.818941 0.000000 7.994172 11.512420 2.417847 3.388107 5.990457 4.248660 3.794459 5.072536 6.277956 8.837246 6.671604 7.327070 7.985367 8.534324 2.192133 1.106452 10.253848 4.928385 7.204819 4.093972 3.653671 8.163638 7.743983 9.455524 9.094284 9.844888 6.149611 7.354405 8.478903 9.386351 2.554723 2.655254 0.000000 6.516728 10.573884 2.431948 2.715731 4.927656 4.304483 2.402980 4.227739 5.530702 8.184941 6.270516 6.330169 7.576699 7.623822 2.189232 1.114188 9.632032 4.221196 6.209465 3.659175 2.730122 6.951161 7.019560 8.292164 8.348058 8.888131 6.028425 6.134798 8.268083 8.348086 3.134279 2.498761 1.786268 0.000000 4.346900 7.691740 3.826269 2.300144 3.718302 3.224262 3.351896 1.027523 2.113571 4.772197 3.384770 2.574806 4.528732 3.962851 3.685829 4.095188 6.238017 3.710175 4.288097 2.081808 3.269914 4.584010 5.120726 5.606774 6.043486 6.234478 3.753904 2.348255 5.488668 4.648224 4.287155 4.182031 5.196570 4.034124 0.000000 6.997642 4.476148 8.803720 8.368502 7.006292 7.256135 8.943364 6.212274 4.801946 2.148791 4.403745 4.191196 3.187016 2.892688 9.590017 10.004249 1.100156 7.333770 5.980313 7.175937 8.308523 5.863074 5.491945 5.229314 4.784696 4.634204 5.284403 4.964865 3.396303 2.884744 9.588859 10.333412 10.955049 10.278733 6.656979 0.000000 7.365863 4.526658 8.247706 8.327230 6.730939 6.869369 8.751844 6.251008 4.833858 2.169159 4.046381 4.596238 2.655872 3.434408 9.374571 9.653921 1.097185 6.802881 5.711158 7.012919 7.931961 5.972306 4.867064 5.454520 4.190041 4.531753 4.734185 5.549009 2.418601 3.775844 9.253807 10.248333 10.501610 10.053168 6.885673 1.766015 0.000000 6.120810 2.893779 8.322626 8.404812 6.004633 7.360935 8.285399 6.198101 4.805207 2.156864 4.495479 4.103696 3.311807 2.767498 9.560509 9.703876 1.100705 6.442522 4.802649 7.225357 7.624791 4.726115 4.131136 3.945182 3.179360 3.058198 5.420616 4.826663 3.600963 2.650322 9.643100 10.390123 10.626035 9.913420 6.607604 1.769709 1.767717 0.000000 4.869127 6.985331 3.082308 5.300994 2.084948 5.072491 3.067246 4.551751 4.686728 5.959686 4.960841 5.118261 5.596270 5.736261 5.602058 4.665964 7.006736 1.108812 2.861653 4.797251 2.176696 4.179552 3.035542 5.265794 4.411774 5.333096 5.076749 5.330313 6.130893 6.355107 5.958122 6.548080 5.219659 4.740850 4.809476 7.970014 7.254432 6.917936 0.000000 4.639203 6.461532 2.766515 4.216315 2.115032 3.621451 3.241615 2.995862 2.932105 4.399639 3.145882 3.571565 3.901279 4.249996 4.834225 4.382652 5.610618 1.111853 2.570845 3.368574 2.189240 3.837559 2.676183 4.832812 3.965163 4.853653 3.325851 4.003374 4.520741 5.048825 5.076229 5.828054 5.163802 4.645609 3.492390 6.507777 5.888995 5.736128 1.825934 0.000000 4.875957 4.847259 4.897944 6.465899 2.779127 5.624687 5.030224 4.901492 4.260785 4.230035 4.153169 4.364303 4.132661 4.346187 7.124017 6.597933 4.911211 2.630717 2.174044 5.507310 4.134822 3.439937 1.087237 3.917867 2.153856 3.397808 4.580464 4.898146 4.539246 4.876577 7.303296 8.122468 7.286969 6.798710 5.350046 5.960405 5.061725 4.679080 2.530690 2.294572 0.000000 2.864769 2.849661 8.198355 8.325171 4.497195 8.412233 6.791767 6.387210 5.625507 4.909015 6.334660 4.410035 6.019967 3.969950 9.512764 9.276333 5.131297 5.777855 3.428696 7.703225 6.706418 2.164204 3.923005 1.092362 3.436746 2.174884 7.347375 4.131318 6.860936 3.246579 10.066480 10.147839 10.257564 8.984861 6.152974 5.526656 6.029742 4.387076 6.261144 5.826399 5.010131 0.000000 5.604385 2.843441 7.255720 8.368692 4.624372 7.376913 7.194249 6.427697 5.351372 3.866940 5.083274 4.972579 4.355852 4.232253 9.236403 8.903835 3.743684 4.955895 3.405626 7.277630 6.426802 3.895850 2.162538 3.433215 1.091530 2.164579 5.769591 5.577331 4.587675 4.368177 9.375823 10.198897 9.666082 9.079651 6.845944 4.752011 3.834835 3.086758 4.962172 4.523204 2.481791 4.332372 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2966025 0.1151320 0.0970538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-18.79094 -18.75753 -14.04542 -10.05400 -10.02458 -9.98835 -9.98613 -9.97054 -9.96939 -9.96836 -9.95321 -9.94429 -9.93104 -9.92911 -9.92805 -9.90748 -9.90638 -9.90129 -9.90024 -9.89808 -9.88403 -9.19697 -9.19688 -7.70535 -7.02244 -7.02222 -7.00895 -7.00887 -7.00830 -7.00764 -5.72794 -5.72184 -5.71591 -1.03471 -1.02771 -1.00398 -0.95482 -0.87309 -0.84959 -0.82641 -0.78340 -0.77336 -0.76805 -0.72858 -0.70714 -0.69649 -0.68314 -0.68056 -0.65310 -0.62778 -0.59807 -0.58123 -0.57166 -0.55115 -0.54207 -0.51977 -0.51078 -0.50685 -0.50304 -0.48177 -0.46945 -0.46598 -0.45576 -0.44912 -0.43609 -0.42390 -0.42031 -0.41453 -0.41176 -0.40866 -0.40007 -0.39886 -0.39557 -0.38842 -0.38118 -0.37692 -0.37566 -0.37197 -0.36834 -0.36627 -0.35678 -0.34271 -0.33680 -0.33443 -0.32219 -0.31663 -0.31243 -0.30636 -0.30328 -0.30059 -0.28357 -0.27852 -0.27335 -0.26875 -0.26347 -0.24284 -0.23995 -0.23685 -0.22932 -0.22578 -0.20531 -0.19126</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.07202 -0.05963 -0.04469 -0.03986 -0.03716 -0.01007 -0.00306 0.00598 0.02620 0.03746 0.05029 0.06640 0.07121 0.08309 0.08490 0.09152 0.09738 0.09897 0.10548 0.10793 0.11955 0.12398 0.13383 0.13657 0.13731 0.14439 0.15054 0.15229 0.15439 0.15988 0.16211 0.17473 0.17938 0.18258 0.19054 0.19790 0.20199 0.20680 0.20991 0.21468 0.22444 0.23822 0.24223 0.24492 0.25368 0.25930 0.26603 0.26993 0.27602 0.27796 0.28217 0.28749 0.29297 0.29978 0.30498 0.31306 0.31551 0.31957 0.32638 0.33378 0.33624 0.34390 0.34844 0.35421 0.35506 0.35805 0.36796 0.37089 0.37366 0.37835 0.38080 0.38660 0.39273 0.40364 0.40789 0.41158 0.41752 0.41937 0.42034 0.43989 0.44443 0.45010 0.45634 0.46065 0.48268 0.49884 0.50481 0.51338 0.51967 0.52818 0.53299 0.53724 0.54363 0.55749 0.56451 0.56835 0.58094 0.58994 0.59932 0.61318 0.61739 0.61933 0.62781 0.63280 0.64119 0.64949 0.65071 0.66498 0.66640 0.67946 0.68845 0.69177 0.70414 0.71735 0.73104 0.73217 0.74958 0.75755 0.77637 0.77840 0.78601 0.79968 0.80577 0.80974 0.83330 0.84722 0.85573 0.86618 0.88610 0.90230 0.90518 0.92120 0.93463 0.94074 0.94343 0.94665 0.96178 0.98209 0.98365 0.99087 1.00358 1.01422 1.02332 1.03542 1.05461 1.06129 1.07639 1.08545 1.09079 1.11030 1.12489 1.14673 1.14834 1.16936 1.18081 1.18721 1.20830 1.22817 1.23486 1.26516 1.28333 1.31073 1.32871 1.33956 1.34451 1.41991 1.45910 1.51196 1.52600 1.64584 1.72448 1.74813 1.80950 5.14902 5.19509 5.26172 5.88184 5.88735 5.89537 5.90128 5.90477 5.91474 7.53309 8.82229 8.92603 22.26042 22.31707 22.41959 22.42804 22.47546 22.50360 22.55618 22.56979 22.58802 22.59072 22.60042 22.62750 22.63579 22.67903 22.68653 22.72745 22.77283 22.80719 31.52591 41.50288 41.53374 41.55947 41.56460 191.80211 217.73104 217.85659</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">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</array>
                     <array dataType="xsd:string"
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                            size="318">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  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  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7189</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-155.6708 -186.9121 -165.0368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2778 -0.3372 4.1074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5358 -17.7055 4.1698 0.2778 -0.3372 4.1074</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">221.4671 -44.5699 9.7482 4.8222 -63.4141 -9.7480 -0.6062 -8.2665 13.0684 27.6242</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8668.7787 -3882.3211 -1275.5428 715.4588 53.8297 859.6773 112.7058 2.6615 120.3551 -2226.3052 -1781.1960 -833.5812 33.9787 18.6763 277.7947</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="-1.382531"
                                 y3="2.38273"
                                 z3="-2.43174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.18913"
                                 y3="3.763446"
                                 z3="1.367607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.799431"
                                 y3="0.350509"
                                 z3="1.475062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.608837"
                                 y3="-1.726525"
                                 z3="-0.957899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.346829"
                                 y3="1.855481"
                                 z3="-0.093371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.583627"
                                 y3="-3.140966"
                                 z3="0.641873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.890598"
                                 y3="1.325013"
                                 z3="-0.94669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.358583"
                                 y3="-1.852994"
                                 z3="-0.933352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.004038"
                                 y3="-2.204939"
                                 z3="-0.661447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.756004"
                                 y3="-2.801967"
                                 z3="-0.217054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.360779"
                                 y3="-3.260221"
                                 z3="0.211656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.008708"
                                 y3="-1.445163"
                                 z3="-1.304874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.729043"
                                 y3="-3.541236"
                                 z3="0.420631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
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                                 id="a25"
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                                 id="a39"
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                                 z3="1.593665">
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                           </atom>
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                                 id="a40"
                                 x3="0.970196"
                                 y3="0.696568"
                                 z3="1.574643">
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                                 id="a41"
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                                 z3="2.492026">
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                                 id="a42"
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                                 id="a43"
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                                 y3="3.00413"
                                 z3="3.046363">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H17Cl2NO4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.16789999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17Cl2NO4S/c1-12-2-5-14(6-3-12)21-18(23)24-8-9-26-17(22)11-25-16-7-4-13(19)10-15(16)20/h2-7,10,21H,8-9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,25,11,12,23,15,16,24,18,10,26,9,22,19,21,20,2,1,8,7,6,4,5,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:43ClClSOOO1O1NC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s9;s10s11;s10s12;s4;s3s15;s10;s5;s5;s4s6s8;s3s7s18;s1s19;s19;s22;s23;s2s24s25;s11;s12;s13;s14;s15;s15;s16;s16;s8;s17;s17;s17;s18;s18;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.762317 5.061392 7.429898 4.343929 3.732728 8.531865 7.891928 9.844754 9.296223 10.164775 6.768379 7.370295 9.125673 9.573233 2.589315 2.534267 0.000000 6.994830 10.972989 2.441903 2.654439 4.968171 4.548791 2.388125 4.393580 5.733312 8.497369 6.639339 6.420768 7.962572 7.782395 2.184592 1.103330 9.990344 4.211627 6.342668 3.809707 2.691372 7.262750 7.075529 8.635473 8.482035 9.155318 6.475619 6.070827 8.730391 8.428926 3.119623 2.536781 1.810330 0.000000 4.628505 8.835851 4.130829 2.271859 3.562664 3.219938 2.893330 1.024170 2.103802 4.811224 3.394298 2.575342 4.544031 3.978433 3.683965 4.164715 6.303754 3.719711 4.635970 2.034982 3.156792 5.112511 5.639289 6.385925 6.820710 7.123874 3.759143 2.341075 5.509721 4.658528 4.197855 4.295050 5.259747 4.031495 0.000000 6.972042 7.691487 9.638021 8.490097 7.438020 7.437450 9.013247 6.276450 4.883291 2.180568 4.470429 4.258803 3.233508 2.950498 9.756598 10.416724 1.107110 8.091570 7.067569 7.303532 8.770462 6.774490 7.355070 6.796248 7.375883 7.099954 5.352894 5.042163 3.436370 2.954787 9.684837 10.460666 11.423392 10.562869 6.706531 0.000000 7.637867 7.680879 9.197244 8.434103 7.452650 6.977849 9.080678 6.304442 4.892262 2.179797 4.084852 4.641146 2.675712 3.470407 9.529409 10.159459 1.103712 7.828841 7.055427 7.108433 8.605620 7.073533 7.042330 7.097607 7.062624 7.087013 4.771010 5.603547 2.424223 3.827091 9.280394 10.332534 11.082269 10.472327 6.933747 1.782692 0.000000 6.336186 6.100448 9.064620 8.516512 6.580667 7.456833 8.559791 6.289190 4.896848 2.182250 4.565242 4.178331 3.352042 2.823390 9.699631 10.125740 1.105811 7.221717 5.956408 7.322777 8.160653 5.721818 5.998365 5.549482 5.830928 5.602728 5.484494 4.908451 3.626764 2.710328 9.624132 10.535026 11.103970 10.281616 6.698537 1.779374 1.785655 0.000000 4.959775 6.841227 3.083787 5.298634 2.127656 5.740574 3.088967 4.965320 5.361192 6.983516 6.137872 5.449396 6.885825 6.288790 5.593353 4.678180 8.136729 1.111013 2.743425 5.206359 2.159281 4.077091 2.827656 5.108434 4.172736 5.123398 6.410934 5.184762 7.651551 6.662101 5.908055 6.552534 5.308211 4.629061 4.800424 8.968129 8.624048 7.955157 0.000000 4.942628 6.883742 2.852059 4.387206 2.124603 4.266133 3.231100 3.597381 3.788444 5.416132 4.391515 4.098132 5.155252 4.913807 4.898797 4.456973 6.637739 1.108331 2.763977 3.875359 2.166621 4.087437 2.873674 5.130650 4.221061 5.161711 4.646502 4.138462 5.883822 5.495227 5.014198 5.949645 5.248738 4.660122 3.738303 7.499045 7.044026 6.605314 1.805923 0.000000 4.985572 4.956233 4.900194 6.727453 2.782538 6.503006 4.992639 5.668619 5.459057 6.082333 5.929650 5.282800 6.210184 5.607214 7.244977 6.631421 6.901646 2.570633 2.187042 6.173406 4.085800 3.438842 1.093310 3.925469 2.161423 3.413382 6.382698 5.272393 6.853950 5.844313 7.350914 8.285941 7.313567 6.722145 5.727861 7.832757 7.311142 6.492573 2.325535 2.377415 0.000000 2.904935 2.928993 8.616505 8.983989 4.568836 9.267223 7.025995 7.311674 6.715891 6.241578 7.534199 5.504849 7.310393 5.227479 10.081740 9.750940 6.512998 5.861969 3.453504 8.508354 6.975580 2.171971 3.925161 1.092817 3.449552 2.186094 8.504921 5.035895 8.174256 4.483212 10.513096 10.885303 10.700948 9.394337 6.963077 6.886247 7.414104 5.752460 6.111405 6.128886 5.018283 0.000000 5.721014 2.930459 7.384575 8.995171 4.667611 8.586480 7.239819 7.592999 7.026803 6.662167 7.333349 6.507360 7.150649 6.316140 9.643714 9.102519 6.969647 4.946467 3.448900 8.300448 6.476040 3.909250 2.178575 3.446339 1.093084 2.175052 7.953741 6.549164 7.671544 6.220240 9.719394 10.681372 9.801148 9.150835 7.663105 7.868467 7.350754 6.221257 4.694147 4.748631 2.487702 4.351943 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2122340 0.1017962 0.0812201</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= 294 295 295 295 295 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 20503 NPrTT= 102069 LenC2= 16698 LenP2D= 49557.</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= 318 RedAO= T EigKep= 5.87D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 290 290 290 290 290 MxSgAt= 43 MxSgA2= 43.</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">-2367.79181735115</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2367.59076752574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.201049825406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.13195203289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.541184507143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.24330630883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111354275945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.31908935388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075783045053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32362991851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004540564631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32475626855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001126350036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32488207606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125807508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32492341459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041338532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32520713623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283721638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32520925826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002122036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32520446449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004793776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32521536379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010899299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32521565910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32521567069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32521567187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32521567199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.32521567188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000109</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">-2368.32521567</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.361311207421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.147194434689e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.798471453323e+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=      325824 IEndB=      325824 NGot=   402653184 MDV=   402445443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402445443 LenY=   402343878</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">3.32114213e-01 -1.50158055e-01 5.69644974e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">17 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021832924 0.013931236 -0.040768521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048219102 -0.001257438 0.000359839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000116183 0.000603851 0.041439300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000757448 0.004719249 -0.017501490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006306131 -0.002190373 0.000503870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003571777 -0.044008365 0.050015744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020389948 0.049105689 -0.072646712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006358345 -0.010579102 0.005432811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016874005 0.006600660 -0.008848554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006426612 -0.001096788 0.003238936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010645794 -0.008172278 0.009226704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002546112 -0.000118506 -0.002948399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002390506 -0.000984240 0.001270508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002854280 0.000296587 -0.003223155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011685832 -0.013493695 -0.013988573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024121112 0.008488586 -0.009465389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011988390 -0.000271040 0.002607506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012308780 0.011754043 -0.003401663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000529791 0.006172086 -0.007241468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013662597 0.035443403 -0.055019384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012646890 -0.041778707 0.063159790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019103755 -0.008064159 0.031838607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002167541 -0.000484735 0.002258306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003470941 0.001751854 -0.002671462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002578334 -0.002139084 0.006949521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026984917 0.002275667 0.000891416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827327 0.001946098 -0.002263622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625455 0.002185448 -0.003653722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001806926 -0.002023858 0.003325012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003070811 0.001571720 -0.001675134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001144775 0.003169679 0.000006725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004305665 0.001058661 0.007299759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002424906 -0.001983299 -0.000090382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005163962 -0.004081059 0.003718439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002963229 -0.002447952 0.005263783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003517123 -0.002051261 -0.002940969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943008 -0.002551247 0.003906976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001959028 0.002250859 -0.000758855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003828606 -0.003953619 0.002792678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005503447 0.001832131 0.000100837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002334619 -0.000904556 0.003314227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000358596 -0.000120444 -0.000703211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323074 -0.000401702 0.000889375</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072646712</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016495620</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">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">-2368.36579132356</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36586526708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073943524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36586469040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000576685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36612120444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256514038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36612209503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000890598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36611751168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004583353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36612617654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008664864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36612636429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36612636667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36612636738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36612636751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36612636745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000061</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">-2368.36612637</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.359705867493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.109345494421e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.610119803174e+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=      325824 IEndB=      325824 NGot=   402653184 MDV=   402445443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402445443 LenY=   402343878</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">
                  <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="318">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="318">-100.718365 -100.714853 -88.115363 -18.826724 -18.803188 -18.797566 -18.755177 -14.047485 -10.052932 -10.035751 -10.001712 -9.999276 -9.987097 -9.982909 -9.971455 -9.953746 -9.951931 -9.944213 -9.942016 -9.940824 -9.911111 -9.905822 -9.902934 -9.901499 -9.899350 -9.889972 -9.197138 -9.193833 -7.716696 -7.023261 -7.019747 -7.009256 -7.008370 -7.005730 -7.005489 -5.739254 -5.734380 -5.727370 -1.013684 -1.011773 -0.992609 -0.934565 -0.873929 -0.836904 -0.802362 -0.774438 -0.767606 -0.758073 -0.728115 -0.703362 -0.701438 -0.681571 -0.674674 -0.659823 -0.628962 -0.596974 -0.583091 -0.567719 -0.557969 -0.543485 -0.518799 -0.515655 -0.507072 -0.501765 -0.477941 -0.467276 -0.463313 -0.453615 -0.444006 -0.435381 -0.425221 -0.419289 -0.412296 -0.409133 -0.406676 -0.397539 -0.393395 -0.390071 -0.383506 -0.379254 -0.371601 -0.370388 -0.369512 -0.367499 -0.362474 -0.359006 -0.337032 -0.333989 -0.329887 -0.321035 -0.318554 -0.313679 -0.309336 -0.302054 -0.297565 -0.282692 -0.279472 -0.277143 -0.268388 -0.259186 -0.246584 -0.244352 -0.236780 -0.235257 -0.224260 -0.215533 -0.191292 -0.089302 -0.069288 -0.056124 -0.046368 -0.043454 -0.036302 -0.030499 -0.010955 -0.000937 0.005045 0.037052 0.052733 0.068440 0.072809 0.074841 0.090274 0.095202 0.097354 0.103176 0.105696 0.108208 0.121236 0.125243 0.130773 0.135916 0.140223 0.148286 0.151008 0.153430 0.157127 0.162135 0.170993 0.173924 0.180079 0.184074 0.190367 0.193946 0.199312 0.199863 0.202916 0.214407 0.225736 0.239384 0.245024 0.249425 0.254940 0.257764 0.259489 0.267106 0.272361 0.275027 0.280126 0.282244 0.292158 0.295394 0.302543 0.306859 0.313882 0.320800 0.323245 0.329948 0.335039 0.339809 0.340862 0.344323 0.349453 0.356078 0.358810 0.366722 0.368386 0.375678 0.378567 0.381410 0.382748 0.390043 0.395679 0.404346 0.404825 0.409639 0.416389 0.420724 0.422524 0.429145 0.436978 0.444977 0.450416 0.473820 0.476080 0.486181 0.491637 0.494809 0.502702 0.510192 0.517374 0.521628 0.530595 0.538016 0.546519 0.553195 0.581020 0.583837 0.593209 0.596594 0.612282 0.618786 0.628111 0.630982 0.637915 0.648905 0.663613 0.669585 0.674993 0.679291 0.688820 0.705235 0.708393 0.715672 0.723232 0.744768 0.763164 0.772411 0.776118 0.789110 0.792405 0.829956 0.847819 0.852184 0.865073 0.873630 0.879393 0.885190 0.894640 0.896266 0.907752 0.923015 0.931243 0.940533 0.947941 0.962872 0.967767 0.974229 0.983474 0.998084 1.010178 1.030424 1.033349 1.051936 1.068895 1.080459 1.085769 1.090773 1.100744 1.110695 1.125261 1.140726 1.162514 1.183279 1.215218 1.222455 1.235604 1.261509 1.276319 1.296939 1.298459 1.309506 1.380662 1.416031 1.453250 1.490430 1.636304 1.692061 1.728041 1.790815 5.116909 5.136882 5.226171 5.862463 5.881423 5.892320 5.896488 5.901075 5.915772 7.434555 8.766552 8.853847 22.225929 22.295566 22.389769 22.411012 22.470667 22.484366 22.543899 22.547932 22.567052 22.584304 22.589061 22.610410 22.622026 22.659798 22.662017 22.710941 22.747623 22.787584 31.503264 41.493245 41.517726 41.539753 41.544807 191.682671 217.660807 217.764863</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="318">137.016896 137.016894 121.095948 29.115564 29.116232 29.116419 29.117320 22.044269 15.958847 15.955516 15.956317 15.956849 15.955400 15.956507 15.959038 15.957019 15.956593 15.954092 15.954769 15.954705 15.956559 15.954296 15.955002 15.955013 15.954426 15.956187 21.398465 21.398135 18.392280 20.478956 20.478944 20.497701 20.498534 20.497756 20.497660 17.453071 17.460883 17.470858 2.486478 2.427103 2.708241 2.756160 2.045516 1.868083 2.553915 1.540736 2.379208 1.881974 1.754064 1.759081 1.916559 1.969112 1.598958 1.980336 1.642958 1.619259 1.691512 1.530006 1.872147 1.620589 1.576031 1.568380 1.749682 1.492772 1.358257 1.147407 1.550909 1.793896 1.401451 1.573394 1.484461 1.426490 1.873902 1.522189 1.786245 1.695898 1.341915 1.307816 1.695437 1.501746 1.606334 1.290001 1.277676 1.705169 1.694494 1.691119 1.195365 1.607213 1.493432 1.755455 2.176510 1.547872 1.901659 1.908731 1.395930 2.410122 2.018402 2.444118 1.506981 2.282167 1.647922 2.357943 2.047799 2.423547 1.165584 1.946044 1.535146 2.093664 1.515858 1.761363 2.664146 1.840540 1.404498 1.929777 2.720705 2.660231 2.151051 2.042832 2.332198 1.686273 1.866920 1.351172 1.388763 1.330180 1.318590 1.613402 1.263689 1.432708 1.353423 1.816995 1.959422 1.372942 1.418267 1.280175 1.204329 1.700933 1.171563 1.521681 1.456732 1.344578 0.964903 1.485241 1.201904 1.815189 1.181798 1.660464 1.579759 1.558464 1.361900 1.640170 1.510794 1.891602 1.492532 1.451057 1.329685 1.386766 1.374641 1.527402 1.699222 1.696461 1.514031 1.569680 1.507891 1.500490 1.798316 1.888004 1.625554 1.823483 1.791145 1.908932 1.627527 1.856314 1.986197 1.567963 1.712291 1.792470 1.840807 1.726454 1.972664 1.982227 1.874081 2.082680 2.382441 1.823975 2.196539 1.822410 1.635157 1.956004 1.953571 1.938388 1.902621 2.036577 1.950377 2.447432 1.955062 2.028490 2.649729 2.787490 1.977778 2.483251 2.076075 2.342721 2.776294 2.750091 2.281888 2.259835 2.636038 2.636182 2.292859 2.464363 2.128282 2.600248 2.831943 3.075856 3.000231 2.692308 2.543795 2.203173 2.855000 3.059215 2.596236 2.828355 2.606473 2.687033 2.640987 2.785087 2.416248 2.607653 2.647187 2.686890 2.645954 2.581719 2.753025 2.717452 2.793574 2.857675 2.874596 2.894765 3.076686 2.934564 2.828174 2.873730 2.995210 2.934968 2.954699 2.898037 2.924662 3.094458 3.036987 3.009965 2.908682 3.019592 2.836943 2.793172 2.558812 2.956139 3.193115 2.902989 2.642196 2.736818 2.910370 3.040366 3.267425 2.891918 2.773386 2.855695 2.931256 2.848683 2.849613 2.687151 2.848904 3.046602 2.924259 3.164840 3.441356 3.387469 5.074811 5.130999 5.337821 5.426978 13.871621 13.856682 13.872818 16.518697 16.518275 16.531858 16.571467 16.560007 16.515805 29.752172 34.835325 34.896226 57.406926 57.408681 57.399294 57.405418 57.407316 57.405214 57.409080 57.410152 57.385187 57.407352 57.381148 57.396078 57.399359 57.395233 57.385439 57.397196 57.383752 57.382503 80.072437 105.847918 105.844415 105.841352 105.842280 495.260097 561.881237 561.996591</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.359705867493D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13756S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T20:05:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl S O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">0.043100 -0.008585 0.176835 -0.282962 -0.242733 -0.214895 -0.078472 -0.478399 0.479675 0.475358 -0.372430 -0.451511 -0.457978 -0.304723 -0.298234 -0.640069 -0.842117 -0.327277 0.510254 0.231222 -0.146023 -0.353880 -0.296367 -0.197291 -0.200204 -0.165919 0.300985 0.247526 0.238796 0.237219 0.254684 0.240913 0.271279 0.297941 0.339087 0.235104 0.222149 0.241655 0.257769 0.270341 0.255418 0.279171 0.253586</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl S O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.014965 -0.046496 0.163080 -0.302111 -0.241018 -0.263047 -0.127666 -0.462850 0.464768 0.447429 -0.351858 -0.431740 -0.411786 -0.344445 -0.252694 -0.631457 -0.809984 -0.282570 0.508437 0.250647 -0.146541 -0.292204 -0.295982 -0.202194 -0.223549 -0.106801 0.292666 0.242483 0.229896 0.232394 0.259039 0.236691 0.263255 0.305035 0.352149 0.232697 0.224078 0.227456 0.250626 0.258841 0.257952 0.283120 0.259214</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.29067260e-01 3.65657054e-01 8.38737993e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3448 0.9294 2.1319</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6864</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.6001 -183.7506 -170.5581</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9410 3.3312 6.3023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.7029 -14.4477 -1.2552 6.9410 3.3312 6.3023</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">242.7063 -119.6124 -10.3211 12.4291 -96.3470 -27.6617 6.0191 -22.8469 6.9289 27.2128</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8648.0216 -6496.3096 -1524.9217 1235.5194 195.7092 1463.1636 -352.0755 27.2913 -245.5818 -2717.0030 -1893.6730 -1308.8239 -144.0565 26.1007 392.0405</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2368.3661264</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.57E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.586E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.6746888,-10.7414979,-0.9331909,5.1604456,2.4766503,4.6855712</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17Cl2N1O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5290673 0.3656571 0.838738</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.38253119"
                        y3="2.38272978"
                        z3="-2.43173993">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013944 0.000012773 -0.000061994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000034388 0.000005514 0.000023947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000052854 0.000010415 -0.000022592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000079929 0.000047705 -0.000057027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005753 -0.000001354 0.000016136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018979 0.000032506 -0.000104339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006637 0.000034032 0.000072198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000062123 0.000011099 -0.000047691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031217 -0.000003740 -0.000015835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000463 0.000014756 -0.000019479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009244 0.000003305 -0.000021131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000045146 0.000004618 0.000015813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009745 -0.000021034 0.000015406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000032604 -0.000003459 0.000004457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035052 0.000016827 -0.000046698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000100248 -0.000035144 0.000051353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019097 0.000005008 -0.000005343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001682 -0.000026884 -0.000023367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000043418 -0.000006893 -0.000038236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000111718 -0.000025258 0.000183616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016653 -0.000078867 -0.000064358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000025557 -0.000018890 0.000110951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007746 -0.000025835 0.000042081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000059288 0.000015295 -0.000039766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015309 -0.000002832 0.000002241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000070388 -0.000009159 0.000005448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003651 -0.000001791 0.000002988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009744 -0.000001319 -0.000008659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000360 0.000000827 -0.000008892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001189 0.000005017 -0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000005793 -0.000012121 0.000017013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004959 -0.000003829 0.000017451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000012344 0.000003357 -0.000025000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000029096 0.000015929 -0.000017367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000009293 -0.000013234 0.000014200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003106 -0.000001118 -0.000012479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000007717 0.000001672 -0.000003389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000005584 0.000001088 -0.000002168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008660 0.000022958 0.000009395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000005840 0.000021520 0.000024422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000007551 0.000000440 0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000005980 0.000002356 0.000011590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000005347 0.000003746 0.000003820</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.1891303"
                        y3="3.7634455"
                        z3="1.36760665"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.79943121"
                        y3="0.3505086"
                        z3="1.47506206"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.60883707"
                        y3="-1.72652492"
                        z3="-0.95789889"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.34682909"
                        y3="1.85548093"
                        z3="-0.09337123"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.58362715"
                        y3="-3.14096629"
                        z3="0.64187331"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.89059769"
                        y3="1.32501257"
                        z3="-0.94668998"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.35858343"
                        y3="-1.85299369"
                        z3="-0.9333516"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00403764"
                        y3="-2.20493938"
                        z3="-0.66144699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75600375"
                        y3="-2.80196654"
                        z3="-0.21705391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.36077899"
                        y3="-3.26022061"
                        z3="0.2116559"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0087075"
                        y3="-1.44516269"
                        z3="-1.30487357"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7290432"
                        y3="-3.5412361"
                        z3="0.42063147"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.36554475"
                        y3="-1.74512405"
                        z3="-1.08175824"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.86807321"
                        y3="-1.68584546"
                        z3="-0.19421945"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.1239658"
                        y3="-0.24236296"
                        z3="0.25964611"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.22291153"
                        y3="-3.12797584"
                        z3="0.0049065"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.32038483"
                        y3="1.53814821"
                        z3="0.94416127"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.9148874"
                        y3="2.28653062"
                        z3="0.32642494"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.49394694"
                        y3="-2.32772855"
                        z3="-0.30956064"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.62803133"
                        y3="1.14315844"
                        z3="0.25313382"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.85539297"
                        y3="2.58692969"
                        z3="-0.69465636"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.31156525"
                        y3="2.44037665"
                        z3="1.67806717"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.15165831"
                        y3="3.03508077"
                        z3="-0.39137879"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.61122335"
                        y3="2.88945905"
                        z3="2.00127835"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.51204166"
                        y3="3.18246634"
                        z3="0.96381108"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.41445434"
                        y3="-3.8368674"
                        z3="0.72077035"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.73450784"
                        y3="-0.6109209"
                        z3="-1.9624921"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.00037092"
                        y3="-4.35992653"
                        z3="1.09824104"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.13288019"
                        y3="-1.14337733"
                        z3="-1.58397771"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.80814866"
                        y3="-2.39512977"
                        z3="0.65068104"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.66384072"
                        y3="-2.00243405"
                        z3="-0.891804"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.0895783"
                        y3="-0.14904839"
                        z3="0.78337343"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.08519985"
                        y3="0.44999875"
                        z3="-0.59853209"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.52529907"
                        y3="-1.13007532"
                        z3="-1.63941069"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.67907738"
                        y3="-3.56750628"
                        z3="-0.90306805"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.35535468"
                        y3="-3.85285514"
                        z3="0.82660534"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.80628813"
                        y3="-2.22242435"
                        z3="0.25483721"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.51474483"
                        y3="2.41832955"
                        z3="1.59366539"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.97019637"
                        y3="0.69656792"
                        z3="1.57464316"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.61985537"
                        y3="2.20727812"
                        z3="2.49202619"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.85819373"
                        y3="3.26348016"
                        z3="-1.19318272"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.91035716"
                        y3="3.00412986"
                        z3="3.04636317"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.16789999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17Cl2NO4S/c1-12-2-5-14(6-3-12)21-18(23)24-8-9-26-17(22)11-25-16-7-4-13(19)10-15(16)20/h2-7,10,21H,8-9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,25,11,12,23,15,16,24,18,10,26,9,22,19,21,20,2,1,8,7,6,4,5,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:43ClClSOOO1O1NC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s9;s10s11;s10s12;s4;s3s15;s10;s5;s5;s4s6s8;s3s7s18;s1s19;s19;s22;s23;s2s24s25;s11;s12;s13;s14;s15;s15;s16;s16;s8;s17;s17;s17;s18;s18;s23;s24;s25;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295440</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H17Cl2NO4S)]</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="-1.38253"
                        y3="2.38273"
                        z3="-2.43174"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.18913"
                        y3="3.76345"
                        z3="1.36761"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.79943"
                        y3="0.35051"
                        z3="1.47506"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.60884"
                        y3="-1.72653"
                        z3="-0.9579"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.34683"
                        y3="1.85548"
                        z3="-0.09337"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.58363"
                        y3="-3.14097"
                        z3="0.64187"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.8906"
                        y3="1.32501"
                        z3="-0.94669"/>
                  <atom elementType="N"
                        id="a8"
                        x3="1.35858"
                        y3="-1.85299"
                        z3="-0.93335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00404"
                        y3="-2.20494"
                        z3="-0.66145"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7560"
                        y3="-2.80197"
                        z3="-0.21705"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.36078"
                        y3="-3.26022"
                        z3="0.21166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.00871"
                        y3="-1.44516"
                        z3="-1.30487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.72904"
                        y3="-3.54124"
                        z3="0.42063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.36555"
                        y3="-1.74512"
                        z3="-1.08176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.86807"
                        y3="-1.68585"
                        z3="-0.19422"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.12397"
                        y3="-0.24236"
                        z3="0.25965"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.22291"
                        y3="-3.12798"
                        z3="0.00491"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.32039"
                        y3="1.53815"
                        z3="0.94416"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.91489"
                        y3="2.28653"
                        z3="0.32643"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.49395"
                        y3="-2.32773"
                        z3="-0.30956"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.62803"
                        y3="1.14316"
                        z3="0.25313"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.85539"
                        y3="2.58693"
                        z3="-0.69466"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.31157"
                        y3="2.44038"
                        z3="1.67807"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.15166"
                        y3="3.03508"
                        z3="-0.39138"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.61122"
                        y3="2.88946"
                        z3="2.00128"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.51204"
                        y3="3.18247"
                        z3="0.96381"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.41445"
                        y3="-3.83687"
                        z3="0.72077"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.73451"
                        y3="-0.61092"
                        z3="-1.96249"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.00037"
                        y3="-4.35993"
                        z3="1.09824"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.13288"
                        y3="-1.14338"
                        z3="-1.58398"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.80815"
                        y3="-2.39513"
                        z3="0.65068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.66384"
                        y3="-2.00243"
                        z3="-0.8918"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.08958"
                        y3="-0.14905"
                        z3="0.78337"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.0852"
                        y3="0.4500"
                        z3="-0.59853"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.5253"
                        y3="-1.13008"
                        z3="-1.63941"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.67908"
                        y3="-3.56751"
                        z3="-0.90307"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.35536"
                        y3="-3.85286"
                        z3="0.82661"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.80629"
                        y3="-2.22242"
                        z3="0.25484"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.51475"
                        y3="2.41833"
                        z3="1.59367"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.9702"
                        y3="0.69657"
                        z3="1.57464"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.61986"
                        y3="2.20728"
                        z3="2.49203"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.85819"
                        y3="3.26348"
                        z3="-1.19318"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.91036"
                        y3="3.00413"
                        z3="3.04636"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <formula concise="C18H17Cl2NO4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.16789999999975</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/C18H17Cl2NO4S/c1-12-2-5-14(6-3-12)21-18(23)24-8-9-26-17(22)11-25-16-7-4-13(19)10-15(16)20/h2-7,10,21H,8-9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,25,11,12,23,15,16,24,18,10,26,9,22,19,21,20,2,1,8,7,6,4,5,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:43ClClSOOO1O1NC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s9;s10s11;s10s12;s4;s3s15;s10;s5;s5;s4s6s8;s3s7s18;s1s19;s19;s22;s23;s2s24s25;s11;s12;s13;s14;s15;s15;s16;s16;s8;s17;s17;s17;s18;s18;s23;s24;s25;/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-6608.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=000295440-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">000295440</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">35 35 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000340 0.000075 0.069829 0.026337</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.719355e-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">2755.2631311893</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">728</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">107</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">107</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.382531"
                                 y3="2.38273"
                                 z3="-2.43174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.18913"
                                 y3="3.763446"
                                 z3="1.367607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.799431"
                                 y3="0.350509"
                                 z3="1.475062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.608837"
                                 y3="-1.726525"
                                 z3="-0.957899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.346829"
                                 y3="1.855481"
                                 z3="-0.093371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.583627"
                                 y3="-3.140966"
                                 z3="0.641873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.890598"
                                 y3="1.325013"
                                 z3="-0.94669">
                              <property dictRef="g:atomicType">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H17Cl2NO4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.16789999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17Cl2NO4S/c1-12-2-5-14(6-3-12)21-18(23)24-8-9-26-17(22)11-25-16-7-4-13(19)10-15(16)20/h2-7,10,21H,8-9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,25,11,12,23,15,16,24,18,10,26,9,22,19,21,20,2,1,8,7,6,4,5,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:43ClClSOOO1O1NC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s9;s10s11;s10s12;s4;s3s15;s10;s5;s5;s4s6s8;s3s7s18;s1s19;s19;s22;s23;s2s24s25;s11;s12;s13;s14;s15;s15;s16;s16;s8;s17;s17;s17;s18;s18;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.457251 0.000000 4.087072 1.820223 7.857417 8.859914 4.215378 8.789005 6.934980 7.257966 6.635391 6.146501 7.211408 5.729622 6.977270 5.457101 9.760523 9.316970 6.422345 5.104559 2.820315 8.249584 6.508789 2.418607 2.429600 1.410014 1.404872 0.000000 7.200754 9.464846 5.437016 4.180377 5.750672 2.279433 5.962945 2.750137 2.177649 3.464439 1.092110 3.442219 2.184505 3.918276 5.029794 5.942440 4.745540 5.455401 6.278428 2.768279 5.469850 6.958506 6.580224 7.821617 7.485846 8.046582 0.000000 3.098721 7.075896 5.770418 4.595479 3.278116 4.918726 4.233331 2.642519 2.186107 3.454516 3.447518 1.097090 3.905780 2.173106 5.972534 6.276579 4.730242 4.158090 3.696878 4.012796 4.392318 3.618016 4.785090 4.648047 5.611256 5.537845 4.350487 0.000000 7.635831 8.730975 7.481170 6.528839 6.749858 4.765205 7.773150 4.657752 3.429013 2.174447 2.164174 3.905663 1.096827 3.423878 7.483094 8.271261 2.766364 6.770410 6.778597 5.129389 7.240183 7.175954 6.859649 7.630896 7.330908 7.693563 2.499491 5.002554 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10.762317 5.061392 7.429897 4.343929 3.732728 8.531864 7.891927 9.844753 9.296223 10.164775 6.768379 7.370295 9.125674 9.573232 2.589315 2.534267 0.000000 6.994830 10.972989 2.441903 2.654440 4.968171 4.548791 2.388125 4.393581 5.733312 8.497370 6.639339 6.420769 7.962572 7.782395 2.184592 1.103330 9.990345 4.211627 6.342668 3.809707 2.691372 7.262751 7.075529 8.635473 8.482034 9.155319 6.475619 6.070827 8.730392 8.428926 3.119623 2.536782 1.810330 0.000000 4.628505 8.835851 4.130829 2.271859 3.562664 3.219937 2.893330 1.024171 2.103802 4.811224 3.394298 2.575342 4.544030 3.978433 3.683965 4.164715 6.303754 3.719711 4.635970 2.034983 3.156792 5.112511 5.639289 6.385925 6.820710 7.123874 3.759143 2.341075 5.509722 4.658528 4.197855 4.295050 5.259747 4.031496 0.000000 6.972041 7.691487 9.638021 8.490096 7.438019 7.437449 9.013247 6.276449 4.883291 2.180568 4.470429 4.258802 3.233507 2.950498 9.756597 10.416724 1.107110 8.091570 7.067569 7.303531 8.770461 6.774490 7.355070 6.796248 7.375883 7.099953 5.352893 5.042162 3.436369 2.954787 9.684837 10.460666 11.423391 10.562869 6.706531 0.000000 7.637867 7.680879 9.197244 8.434103 7.452650 6.977849 9.080679 6.304441 4.892263 2.179797 4.084852 4.641145 2.675712 3.470407 9.529409 10.159460 1.103711 7.828841 7.055428 7.108433 8.605620 7.073533 7.042330 7.097608 7.062624 7.087012 4.771010 5.603546 2.424223 3.827091 9.280394 10.332535 11.082269 10.472328 6.933748 1.782691 0.000000 6.336186 6.100448 9.064620 8.516512 6.580667 7.456833 8.559791 6.289190 4.896848 2.182250 4.565242 4.178331 3.352043 2.823389 9.699630 10.125740 1.105811 7.221717 5.956408 7.322777 8.160652 5.721818 5.998365 5.549482 5.830927 5.602727 5.484493 4.908450 3.626764 2.710328 9.624132 10.535026 11.103969 10.281616 6.698537 1.779374 1.785655 0.000000 4.959774 6.841226 3.083787 5.298634 2.127655 5.740574 3.088967 4.965321 5.361192 6.983516 6.137873 5.449396 6.885826 6.288791 5.593352 4.678180 8.136730 1.111014 2.743425 5.206360 2.159281 4.077091 2.827656 5.108434 4.172736 5.123398 6.410934 5.184762 7.651552 6.662101 5.908056 6.552534 5.308211 4.629061 4.800424 8.968129 8.624049 7.955157 0.000000 4.942628 6.883742 2.852060 4.387206 2.124603 4.266133 3.231100 3.597381 3.788443 5.416133 4.391515 4.098133 5.155251 4.913806 4.898797 4.456974 6.637739 1.108331 2.763977 3.875360 2.166621 4.087437 2.873674 5.130650 4.221060 5.161711 4.646502 4.138462 5.883823 5.495227 5.014198 5.949645 5.248738 4.660123 3.738303 7.499044 7.044026 6.605314 1.805924 0.000000 4.985572 4.956234 4.900193 6.727453 2.782538 6.503005 4.992639 5.668619 5.459056 6.082334 5.929650 5.282801 6.210184 5.607214 7.244976 6.631421 6.901646 2.570633 2.187042 6.173406 4.085799 3.438842 1.093310 3.925469 2.161423 3.413382 6.382698 5.272392 6.853951 5.844313 7.350914 8.285941 7.313567 6.722145 5.727860 7.832757 7.311142 6.492572 2.325535 2.377414 0.000000 2.904936 2.928993 8.616505 8.983989 4.568836 9.267223 7.025995 7.311674 6.715891 6.241578 7.534199 5.504849 7.310393 5.227478 10.081740 9.750941 6.512998 5.861970 3.453505 8.508355 6.975580 2.171972 3.925162 1.092817 3.449552 2.186094 8.504920 5.035895 8.174256 4.483212 10.513097 10.885303 10.700948 9.394338 6.963077 6.886246 7.414104 5.752459 6.111405 6.128886 5.018283 0.000000 5.721014 2.930459 7.384575 8.995171 4.667610 8.586480 7.239819 7.592999 7.026802 6.662168 7.333349 6.507360 7.150649 6.316139 9.643714 9.102519 6.969647 4.946467 3.448900 8.300449 6.476039 3.909249 2.178575 3.446339 1.093084 2.175052 7.953741 6.549163 7.671544 6.220240 9.719395 10.681372 9.801147 9.150835 7.663105 7.868467 7.350754 6.221257 4.694148 4.748631 2.487702 4.351943 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17Cl2NO4S</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="-2.019021"
                                 y3="-1.007708"
                                 z3="2.679276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.191739"
                                 y3="-0.865616"
                                 z3="-0.981303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.33731"
                                 y3="-2.090954"
                                 z3="-1.368199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.242699"
                                 y3="0.093254"
                                 z3="0.794947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.346847"
                                 y3="-1.61819"
                                 z3="0.319659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.926228"
                                 y3="1.632401"
                                 z3="-0.977577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.185446"
                                 y3="-2.246994"
                                 z3="1.139664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.3120"
                                 y3="1.25406"
                                 z3="0.72303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.267154"
                                 y3="2.165601"
                                 z3="0.391398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.913036"
                                 y3="3.930053"
                                 z3="-0.161087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.398534"
                                 y3="3.162894"
                                 z3="-0.607184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.046124"
                                 y3="2.045905"
                                 z3="1.10671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.311249"
                                 y3="4.02577"
                                 z3="-0.868034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.022849"
                                 y3="2.91845"
                                 z3="0.829715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.303298"
                                 y3="-0.617603"
                                 z3="0.059863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.836998"
                                 y3="-2.053848"
                                 z3="-0.21378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.06709"
                                 y3="4.877055"
                                 z3="-0.441645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.616213"
                                 y3="-1.912442"
                                 z3="-0.734341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.680981"
                                 y3="-1.453127"
                                 z3="-0.063487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.509411"
                                 y3="1.068739"
                                 z3="0.063179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.985937"
                                 y3="-2.100022"
                                 z3="-0.076965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.607659"
                                 y3="-1.161348"
                                 z3="0.972626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.162054"
                                 y3="-1.554809"
                                 z3="-1.392467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.975222"
                                 y3="-0.981975"
                                 z3="0.7067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.533916"
                                 y3="-1.376913"
                                 z3="-1.678118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.421365"
                                 y3="-1.095373"
                                 z3="-0.626055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.330177"
                                 y3="3.248314"
                                 z3="-1.17061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.071706"
                                 y3="1.260474"
                                 z3="1.86356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.423501"
                                 y3="4.793972"
                                 z3="-1.642821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.95951"
                                 y3="2.806553"
                                 z3="1.389422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.544103"
                                 y3="-0.063068"
                                 z3="-0.864819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.184421"
                                 y3="-0.633704"
                                 z3="0.725793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.624035"
                                 y3="-2.646428"
                                 z3="-0.708578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.517445"
                                 y3="-2.545883"
                                 z3="0.720632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.153171"
                                 y3="0.62196"
                                 z3="1.513061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.225861"
                                 y3="5.578123"
                                 z3="0.400369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.882094"
                                 y3="5.481802"
                                 z3="-1.346209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.0155"
                                 y3="4.32798"
                                 z3="-0.589472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.349525"
                                 y3="-2.848167"
                                 z3="-1.270668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.671492"
                                 y3="-1.08197"
                                 z3="-1.466227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.477586"
                                 y3="-1.76584"
                                 z3="-2.21848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.671131"
                                 y3="-0.761259"
                                 z3="1.519869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.897189"
                                 y3="-1.455324"
                                 z3="-2.706086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                        </bondArray>
                        <formula concise="C18H17Cl2NO4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.16789999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17Cl2NO4S/c1-12-2-5-14(6-3-12)21-18(23)24-8-9-26-17(22)11-25-16-7-4-13(19)10-15(16)20/h2-7,10,21H,8-9,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,25,11,12,23,15,16,24,18,10,26,9,22,19,21,20,2,1,8,7,6,4,5,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:43ClClSOOO1O1NC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s9;s10s11;s10s12;s4;s3s15;s10;s5;s5;s4s6s8;s3s7s18;s1s19;s19;s22;s23;s2s24s25;s11;s12;s13;s14;s15;s15;s16;s16;s8;s17;s17;s17;s18;s18;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2122340 0.1017962 0.0812201</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= 20503 NPrTT= 102069 LenC2= 16698 LenP2D= 49557.</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= 318 RedAO= T EigKep= 5.87D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 291 291 291 291 292 MxSgAt= 43 MxSgA2= 43.</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">-2367.85313069435</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2367.48477240159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.368358292768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.13819971958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.653427317991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.25334315866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115143439079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.34777486993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094431711272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36142797504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013653105110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36556126273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004133287694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36582884818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267585444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36593270194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103853758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36593664293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003940995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618391533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247272399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618709357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003178241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618376058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003332993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618973040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005969822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618995294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618996190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618996258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618996283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.36618996275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000083</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">-2368.36618996</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.359705541283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.109345473239e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.610119869958e+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=      326344 IEndB=      326344 NGot=   402653184 MDV=   402444923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402444923 LenY=   402343358</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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652432 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= 700000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 6.39D+02 1.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 2.31D+02 4.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 1.35D+00 1.82D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.48D-03 4.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">110 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 3.52D-07 6.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.87D-11 4.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 6.62D-15 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 646 with 132 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 251.55 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">352.068 -50.644 190.296 -1.170 -11.420 212.295</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">606.787 -86.537 293.769 -26.924 -49.397 503.289</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">PT8466.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-22T20:41:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-100.71837 -100.71486 -88.11536 -18.82675 -18.80318 -18.79757 -18.75517 -14.04746 -10.05292 -10.03575 -10.00173 -9.99927 -9.98710 -9.98291 -9.97146 -9.95375 -9.95194 -9.94421 -9.94201 -9.94082 -9.91111 -9.90582 -9.90293 -9.90150 -9.89934 -9.88997 -9.19715 -9.19384 -7.71670 -7.02327 -7.01975 -7.00926 -7.00838 -7.00573 -7.00549 -5.73925 -5.73438 -5.72737 -1.01369 -1.01177 -0.99261 -0.93456 -0.87392 -0.83690 -0.80236 -0.77444 -0.76761 -0.75808 -0.72812 -0.70336 -0.70144 -0.68157 -0.67467 -0.65982 -0.62896 -0.59698 -0.58309 -0.56771 -0.55797 -0.54348 -0.51880 -0.51565 -0.50707 -0.50176 -0.47794 -0.46728 -0.46332 -0.45361 -0.44400 -0.43538 -0.42522 -0.41929 -0.41230 -0.40913 -0.40668 -0.39754 -0.39339 -0.39007 -0.38350 -0.37925 -0.37160 -0.37038 -0.36951 -0.36750 -0.36247 -0.35901 -0.33703 -0.33399 -0.32988 -0.32103 -0.31856 -0.31368 -0.30934 -0.30205 -0.29756 -0.28269 -0.27948 -0.27715 -0.26838 -0.25918 -0.24659 -0.24435 -0.23678 -0.23525 -0.22425 -0.21554 -0.19129</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="211">-0.08930 -0.06929 -0.05613 -0.04636 -0.04345 -0.03631 -0.03050 -0.01096 -0.00094 0.00505 0.03704 0.05273 0.06845 0.07280 0.07485 0.09027 0.09521 0.09737 0.10318 0.10570 0.10820 0.12123 0.12525 0.13077 0.13592 0.14022 0.14828 0.15100 0.15343 0.15712 0.16214 0.17100 0.17390 0.18008 0.18407 0.19038 0.19395 0.19931 0.19986 0.20286 0.21439 0.22571 0.23935 0.24504 0.24942 0.25493 0.25778 0.25951 0.26712 0.27236 0.27503 0.28011 0.28225 0.29216 0.29538 0.30253 0.30685 0.31391 0.32078 0.32323 0.32996 0.33506 0.33982 0.34088 0.34429 0.34946 0.35609 0.35880 0.36669 0.36837 0.37571 0.37856 0.38145 0.38275 0.39002 0.39567 0.40433 0.40485 0.40965 0.41638 0.42072 0.42250 0.42913 0.43694 0.44497 0.45040 0.47381 0.47604 0.48618 0.49166 0.49480 0.50263 0.51019 0.51738 0.52163 0.53060 0.53801 0.54653 0.55319 0.58101 0.58383 0.59321 0.59660 0.61227 0.61878 0.62810 0.63096 0.63791 0.64889 0.66359 0.66963 0.67498 0.67929 0.68881 0.70524 0.70839 0.71565 0.72321 0.74476 0.76314 0.77242 0.77611 0.78911 0.79239 0.82999 0.84781 0.85218 0.86506 0.87360 0.87939 0.88517 0.89464 0.89626 0.90773 0.92302 0.93125 0.94054 0.94794 0.96287 0.96777 0.97423 0.98348 0.99810 1.01018 1.03042 1.03331 1.05192 1.06890 1.08049 1.08577 1.09077 1.10075 1.11069 1.12525 1.14071 1.16252 1.18329 1.21524 1.22245 1.23561 1.26154 1.27631 1.29696 1.29847 1.30948 1.38064 1.41600 1.45324 1.49046 1.63632 1.69207 1.72804 1.79075 5.11691 5.13692 5.22618 5.86246 5.88139 5.89230 5.89648 5.90106 5.91575 7.43455 8.76654 8.85384 22.22592 22.29557 22.38978 22.41102 22.47066 22.48436 22.54390 22.54793 22.56705 22.58431 22.58905 22.61041 22.62203 22.65980 22.66202 22.71094 22.74762 22.78758 31.50329 41.49325 41.51773 41.53973 41.54481 191.68267 217.66080 217.76486</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">Cl Cl S O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.014880 -0.046544 0.163030 -0.302185 -0.240926 -0.263113 -0.127695 -0.462586 0.464482 0.447408 -0.352067 -0.431574 -0.411780 -0.344471 -0.252714 -0.631502 -0.810004 -0.282519 0.508081 0.250735 -0.146494 -0.292329 -0.295837 -0.202011 -0.223600 -0.106730 0.292795 0.242550 0.229904 0.232439 0.259007 0.236700 0.263270 0.305077 0.352113 0.232712 0.224077 0.227468 0.250612 0.258843 0.257959 0.283080 0.259221</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl S O O O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.014880 -0.046544 0.163030 -0.302185 -0.240926 -0.263113 -0.127695 -0.110473 0.464482 0.447408 -0.059272 -0.189024 -0.181877 -0.112032 0.242993 -0.063155 -0.125747 0.226936 0.508081 0.250735 -0.146494 -0.292329 -0.037877 0.081069 0.035621 -0.106730</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.60738840e-01 -6.62717682e-01 -7.81120412e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.52068187e+02 -5.06439882e+01 1.90296376e+02 -1.16951114e+00 -1.14202706e+01 2.12295281e+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">-4.8854 -0.0023 -0.0018 0.0018 3.7946 7.4637 9.6613 20.2171 22.8928</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">6.8934 19.8948 22.8052 28.7237 31.4717 40.9730 51.2173 61.0935 70.1931 83.4958 87.1209 118.0136 128.2175 137.8403 154.5894 161.3936 168.6334 174.0400 205.9184 229.6834 245.8938 283.0592 286.0241 328.9198 330.7942 337.6738 344.7407 368.5935 378.6132 399.7456 409.3812 439.3449 444.3562 455.3978 500.7260 516.0808 529.8647 537.6673 548.8355 615.2190 624.6074 631.4662 654.9663 668.4522 673.7381 701.5384 707.3590 716.9776 752.4769 767.2735 799.5283 810.2840 830.2752 835.3192 847.3856 856.7509 867.6501 902.5757 926.6043 949.6810 953.9692 969.1975 976.9620 980.5918 987.9829 1009.1973 1017.7370 1022.6681 1041.5308 1047.1161 1066.2435 1086.6069 1131.3481 1151.3953 1152.7752 1196.9457 1200.4509 1207.8374 1221.4976 1224.8540 1234.7577 1258.1882 1260.2945 1300.3993 1315.9764 1347.0990 1348.1468 1365.5397 1373.7949 1389.8108 1398.0657 1412.7453 1413.5165 1444.0366 1462.0920 1469.0847 1470.8643 1473.1773 1501.9282 1522.1829 1571.4102 1596.1448 1597.1134 1629.5175 1660.6836 1677.2858 2955.1339 2973.8288 3014.9736 3022.2287 3033.2832 3051.7433 3081.9631 3085.2439 3115.2565 3116.8520 3127.0451 3139.3066 3162.7960 3180.5979 3182.9590 3186.1837 3522.4053</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">7.2427 7.6435 5.5205 2.8424 1.4816 6.7714 4.6456 10.1524 5.5753 9.4664 7.1428 3.3036 6.2270 5.8449 12.2671 5.3015 5.4815 4.6965 9.5585 10.0708 4.3516 2.9900 5.7040 6.0624 4.6259 5.3259 4.3998 11.9217 3.5214 11.9414 2.9659 3.2258 3.3261 6.3894 3.8073 2.5512 5.1552 4.9285 4.1231 5.5309 8.0243 6.6759 2.7623 3.0140 6.0186 3.6882 2.6848 3.1055 4.0571 8.1797 1.4848 3.4483 1.4800 6.8602 1.2663 3.7036 1.3883 3.0692 1.3537 4.5843 1.3656 2.7628 1.3500 1.8149 1.4500 2.9946 3.1324 3.8017 3.8992 1.5422 2.6730 2.5970 1.3209 1.3772 3.1686 1.1148 1.2601 1.0707 1.1439 2.6377 2.9662 1.5067 2.3341 1.1834 1.3425 1.7478 1.3333 2.8416 4.5809 5.1889 1.2477 1.0924 3.3874 1.2358 1.0835 2.0289 1.0626 1.1227 1.9118 2.6795 7.5813 7.6529 4.8336 6.3090 9.9258 8.7319 1.0566 1.0376 1.0568 1.1028 1.0596 1.0970 1.0989 1.1072 1.1066 1.0875 1.0908 1.0971 1.0879 1.0940 1.0963 1.0943 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0002 0.0018 0.0017 0.0014 0.0009 0.0067 0.0072 0.0223 0.0162 0.0389 0.0319 0.0271 0.0603 0.0654 0.1727 0.0814 0.0918 0.0838 0.2388 0.3130 0.1550 0.1411 0.2749 0.3864 0.2982 0.3578 0.3081 0.9543 0.2974 1.1243 0.2929 0.3669 0.3869 0.7807 0.5624 0.4003 0.8528 0.8394 0.7317 1.2334 1.8445 1.5684 0.6982 0.7935 1.6096 1.0695 0.7915 0.9406 1.3535 2.8372 0.5592 1.3339 0.6011 2.8203 0.5357 1.6017 0.6158 1.4732 0.6848 2.4360 0.7322 1.5290 0.7592 1.0282 0.8339 1.7969 1.9116 2.3426 2.4921 0.9963 1.7905 1.8066 0.9961 1.0757 2.4808 0.9410 1.0699 0.9203 1.0056 2.3316 2.6645 1.4053 2.1843 1.1791 1.3698 1.8687 1.4278 3.1219 5.0938 5.9052 1.4369 1.2845 3.9877 1.5183 1.3646 2.5799 1.3545 1.4356 2.5410 3.6579 11.0299 11.4873 7.2643 9.8702 16.1283 14.4734 5.4362 5.4065 5.6598 5.9345 5.7438 6.0192 6.1498 6.2093 6.3273 6.2247 6.2842 6.3702 6.4115 6.5203 6.5441 6.5451 7.8698</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.2532 0.3885 0.5105 1.8569 0.0429 1.2138 0.3081 0.7422 0.2628 4.9908 0.2255 12.2522 6.8228 0.5504 0.6089 1.6091 0.3109 4.9633 0.9728 10.8370 5.6953 1.7912 2.9452 3.1054 11.1237 1.6235 4.9696 7.1861 0.7808 5.5291 0.1258 4.5985 5.5689 8.5336 5.7370 40.1224 0.6849 1.8599 6.6754 12.9299 10.2834 2.1553 14.8153 45.7123 15.3158 0.8942 77.8715 0.7822 1.4204 146.2240 54.2054 0.8566 95.6211 22.5134 2.7928 2.0462 21.2617 25.5693 0.1110 85.7583 19.7058 68.4291 0.9047 6.8924 8.5674 43.2938 39.9235 187.3157 10.6510 14.9914 92.3041 36.3785 36.3632 26.1149 225.5357 4.4584 0.1300 1.9295 11.4610 0.6942 125.4548 75.6160 12.7776 8.9281 24.3885 7.4044 4.0231 11.8523 44.9602 2.4212 12.5263 19.3248 32.8824 140.8177 15.6029 147.1534 20.9118 43.3206 35.5752 456.7622 15.2962 5.6964 26.2290 23.2612 28.9452 348.6088 34.3283 42.8513 37.6825 12.7011 31.0706 21.3252 18.3272 6.5991 2.8604 12.2788 23.7436 6.6735 6.4623 0.0131 3.1424 1.3557 30.1290</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">17 17 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.85" size="3">-0.000004847 0.000024999 0.000020796</array>
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                        id="a2"
                        x3="-5.18913"
                        y3="3.763446"
                        z3="1.367607"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.799431"
                        y3="0.350509"
                        z3="1.475062"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.608837"
                        y3="-1.726525"
                        z3="-0.957899"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.346829"
                        y3="1.855481"
                        z3="-0.093371"/>
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                        y3="-3.140966"
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                        y3="1.325013"
                        z3="-0.94669"/>
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                        y3="-1.852994"
                        z3="-0.933352"/>
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                        z3="-0.661447"/>
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                        z3="-1.304874"/>
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                        z3="0.420631"/>
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                        id="a14"
                        x3="-2.365545"
                        y3="-1.745124"
                        z3="-1.081758"/>
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                        z3="2.001278"/>
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                        z3="0.963811"/>
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                        z3="-1.962492"/>
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                        y3="-4.359927"
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                        id="a30"
                        x3="-3.13288"
                        y3="-1.143377"
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                        id="a31"
                        x3="4.808149"
                        y3="-2.39513"
                        z3="0.650681"/>
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                        id="a32"
                        x3="5.663841"
                        y3="-2.002434"
                        z3="-0.891804"/>
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                        id="a33"
                        x3="6.089578"
                        y3="-0.149048"
                        z3="0.783373"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.0852"
                        y3="0.449999"
                        z3="-0.598532"/>
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                        id="a35"
                        x3="1.525299"
                        y3="-1.130075"
                        z3="-1.639411"/>
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                        id="a36"
                        x3="-4.679077"
                        y3="-3.567506"
                        z3="-0.903068"/>
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                        id="a37"
                        x3="-4.355355"
                        y3="-3.852855"
                        z3="0.826605"/>
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                        id="a38"
                        x3="-4.806288"
                        y3="-2.222424"
                        z3="0.254837"/>
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                        id="a39"
                        x3="1.514745"
                        y3="2.41833"
                        z3="1.593665"/>
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                        id="a40"
                        x3="0.970196"
                        y3="0.696568"
                        z3="1.574643"/>
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                        id="a41"
                        x3="-0.619855"
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                        z3="2.492026"/>
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                        id="a42"
                        x3="-3.858194"
                        y3="3.26348"
                        z3="-1.193183"/>
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                        id="a43"
                        x3="-2.910357"
                        y3="3.00413"
                        z3="3.046363"/>
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               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.16789999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17Cl2NO4S/c1-12-2-5-14(6-3-12)21-18(23)24-8-9-26-17(22)11-25-16-7-4-13(19)10-15(16)20/h2-7,10,21H,8-9,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,14,25,11,12,23,15,16,24,18,10,26,9,22,19,21,20,2,1,8,7,6,4,5,3/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:43ClClSOOO1O1NC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s9;s9;s10s11;s10s12;s4;s3s15;s10;s5;s5;s4s6s8;s3s7s18;s1s19;s19;s22;s23;s2s24s25;s11;s12;s13;s14;s15;s15;s16;s16;s8;s17;s17;s17;s18;s18;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
