<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260082</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.62237"
                        y3="-1.95488"
                        z3="2.18118"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.50541"
                        y3="-1.63562"
                        z3="1.45014"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.37396"
                        y3="1.09037"
                        z3="0.81616"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.39768"
                        y3="-0.78454"
                        z3="-1.26851"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.40707"
                        y3="2.81027"
                        z3="-1.89937"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.65157"
                        y3="2.66765"
                        z3="-1.0152"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.3852"
                        y3="-1.08797"
                        z3="-0.13178"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.34115"
                        y3="-1.50128"
                        z3="1.06221"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.04881"
                        y3="-1.12332"
                        z3="0.50582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.93448"
                        y3="-1.07746"
                        z3="-0.23025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20706"
                        y3="-0.56897"
                        z3="-1.26533"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.95243"
                        y3="-1.53333"
                        z3="1.39748"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2446"
                        y3="0.23263"
                        z3="0.1535"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.94609"
                        y3="-1.50495"
                        z3="1.05828"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.92775"
                        y3="-2.07526"
                        z3="-0.02617"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.25044"
                        y3="0.63027"
                        z3="-0.73109"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.95161"
                        y3="-1.68939"
                        z3="-0.89706"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.10271"
                        y3="-0.34604"
                        z3="-1.25445"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4544"
                        y3="0.90781"
                        z3="-1.11206"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.34083"
                        y3="2.47472"
                        z3="0.43565"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.66506"
                        y3="1.44962"
                        z3="-1.21018"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.53995"
                        y3="2.63775"
                        z3="-0.84948"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.64377"
                        y3="-0.75781"
                        z3="-2.21446"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.15589"
                        y3="-1.15336"
                        z3="-1.32415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.27649"
                        y3="-1.88184"
                        z3="2.38821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.80106"
                        y3="-3.12782"
                        z3="0.23147"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.35472"
                        y3="1.67092"
                        z3="-1.0362"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.62425"
                        y3="-2.44088"
                        z3="-1.30659"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.89097"
                        y3="-0.0530"
                        z3="-1.94921"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.5560"
                        y3="1.51063"
                        z3="-0.93306"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.79416"
                        y3="2.92864"
                        z3="1.29302"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.35825"
                        y3="2.9019"
                        z3="0.35374"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.83965"
                        y3="2.51373"
                        z3="-1.12492"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.5719"
                        y3="0.88397"
                        z3="-1.37266"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.94571"
                        y3="2.87482"
                        z3="-2.78162"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C15H13NO4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2947999999998</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/C15H13NO4S2/c1-2-7-16-14(19)12(22-15(16)21)8-10-5-3-4-6-11(10)20-9-13(17)18/h2-6,8,17H,1,7,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,11,12,20,9,13,8,22,10,14,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1/rA:35SS1OO1OO1NC3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;;s4s7s8;s7;s8s9;s3s9;s1s2s7;s9;s13;s15;s16s17;s11;s3;s19;s5s6s20;s11;s11;s12;s15;s16;s17;s18;s19;s20;s20;s21;s21;s5;/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-21461.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=000260082.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260082</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 32 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 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 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="35">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 11 11 11 12 13 15 15 16 16 17 17 18 19 19 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 14 14 13 20 10 22 35 22 10 11 14 10 12 12 13 15 19 23 24 25 16 17 26 18 27 18 28 29 21 30 22 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7605 1.7932 1.6131 1.3903 1.4361 1.205 1.3726 0.9977 1.2034 1.4541 1.4932 1.3801 1.484 1.3367 1.4715 1.4146 1.4006 1.5052 1.1197 1.1159 1.0991 1.3973 1.3984 1.091 1.3977 1.0895 1.3983 1.0885 1.0908 1.33 1.0966 1.523 1.1135 1.1065 1.0817 1.0811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">8 13 22 10 10 11 1 1 10 12 12 13 4 4 7 7 7 7 19 19 23 8 8 9 3 3 9 1 1 2 9 9 17 13 13 18 15 15 18 16 16 17 11 11 21 3 3 3 22 22 31 19 19 33 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">14 20 35 11 14 14 10 12 12 13 15 15 7 8 8 19 23 24 23 24 24 9 25 25 9 16 16 2 7 7 17 26 26 18 27 27 18 28 28 17 29 29 21 30 30 22 31 32 31 32 32 33 34 34 6 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">94.2764 118.8748 113.1035 119.6824 117.7774 122.4063 109.6447 122.594 127.7508 121.4085 120.5542 118.0362 120.3024 129.924 109.7463 110.7412 107.9369 109.0251 109.5389 112.2996 107.1424 124.2213 121.2669 114.5116 112.7057 125.2387 122.0124 122.7611 108.4073 128.8142 120.5601 119.5473 119.8866 118.5049 121.2011 120.265 120.2245 119.7502 120.0209 120.63 119.4383 119.9317 122.8037 114.919 122.2659 109.8095 101.5531 111.7503 110.3589 112.3167 110.5508 122.8101 124.1595 113.0282 121.1362 109.0679 129.7578</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">14 14 8 8 20 20 13 13 13 35 35 11 11 14 14 10 10 10 14 14 14 10 10 11 11 1 1 12 12 1 1 10 10 13 13 15 15 12 12 15 15 12 12 13 13 7 7 23 23 24 24 3 3 9 9 9 9 26 26 13 13 27 27 15 15 28 28 11 11 30 30 3 3 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">8 8 14 14 13 13 20 20 20 22 22 10 10 10 10 11 11 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">10 12 2 7 9 16 22 31 32 6 20 4 8 4 8 19 23 24 19 23 24 1 2 1 2 4 7 4 7 9 25 9 25 8 25 8 25 3 16 3 16 17 26 17 26 21 30 21 30 21 30 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 33 34 33 34 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-3.6494 175.2532 -178.8084 2.5903 -172.2456 10.1156 78.0564 -165.1318 -47.2716 -5.108 176.9302 -7.7386 173.9813 176.3653 -1.9148 -89.1803 30.719 146.7798 86.5186 -153.5821 -37.5213 -0.7865 -179.277 -176.5633 4.9463 -174.3506 3.7131 6.8187 -175.1176 -178.043 2.1486 0.6499 -179.1585 69.721 -110.459 -109.9039 69.916 4.6994 -177.5749 -175.6665 2.0592 178.5777 -0.5313 -1.0597 179.8313 -130.1397 51.0668 110.9247 -67.8687 -7.995 173.2115 175.9586 -5.9958 -1.4724 176.5731 -0.4696 -179.7046 178.6364 -0.5986 -0.1262 179.7799 -178.1906 1.7155 1.0872 -178.8185 -179.6799 0.4144 -178.4087 2.158 0.2972 -179.136 -102.9023 79.3671 145.9531 -31.7775 22.1003 -155.6302</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13861 NPrTT= 69877 LenC2= 12011 LenP2D= 37503.</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= 262 RedAO= T EigKep= 6.56D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 180</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="99">0.00192 0.00483 0.00551 0.00623 0.01012 0.01171 0.01299 0.01502 0.01682 0.01750 0.01847 0.01961 0.02042 0.02086 0.02097 0.02112 0.02116 0.02118 0.02124 0.02142 0.02468 0.02960 0.03011 0.03049 0.03689 0.03869 0.04662 0.05601 0.06312 0.06778 0.08090 0.09823 0.11778 0.12857 0.13775 0.14223 0.15252 0.15462 0.15991 0.15995 0.15999 0.16005 0.16045 0.16157 0.16297 0.19976 0.21831 0.21994 0.22324 0.22530 0.22670 0.23370 0.24600 0.24824 0.24904 0.25004 0.25240 0.25307 0.25814 0.26284 0.26959 0.27910 0.28802 0.30931 0.31307 0.31741 0.31912 0.32009 0.32358 0.32769 0.33180 0.33740 0.34009 0.34119 0.34711 0.34719 0.34779 0.34986 0.35619 0.35818 0.36169 0.38328 0.40610 0.41728 0.42855 0.44431 0.44895 0.45602 0.45844 0.46536 0.47378 0.48220 0.48652 0.52145 0.58655 0.59338 0.88941 1.02284 3.80555</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.26578235D-06.</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">0.00169745 0.00000229 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000156 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">3.47052 3.47078 3.18174 2.64718 2.76952 2.38324 2.63074 1.88116 2.35844 2.70839 2.82028 2.62840 2.80253 2.59586 2.77709 2.70737 2.69205 2.87002 2.08872 2.08329 2.07963 2.67209 2.65888 2.07220 2.66591 2.06360 2.67290 2.06791 2.06993 2.56094 2.07501 2.88974 2.07740 2.08867 2.07099 2.07248 1.59774 2.11538 1.92100 2.07896 2.07292 2.13127 1.91755 2.11748 2.24457 2.17287 2.05432 2.05482 2.12665 2.22341 1.93185 1.96154 1.84505 1.86992 1.92558 1.93866 1.92011 2.26952 2.02260 1.98975 2.00516 2.16964 2.10479 2.14437 1.90441 2.23440 2.12523 2.06549 2.09180 2.09272 2.10746 2.08257 2.08058 2.09913 2.10341 2.10401 2.08134 2.09781 2.14836 2.02712 2.10726 1.93497 1.82563 1.95418 1.88688 1.93847 1.91934 2.11534 2.12462 2.04318 2.15487 1.94092 2.18739 -0.01708 -3.07522 -3.13910 0.00519 -3.06317 0.16926 1.49408 -2.75930 -0.68144 -0.15128 2.99069 -0.06464 3.12735 3.06862 -0.02258 -1.54071 0.56085 2.60831 1.60952 -2.57212 -0.52466 0.00915 -3.12957 -3.14104 0.00342 -3.06315 0.02456 -0.01281 3.07491 -3.07753 0.12317 0.16455 -2.91793 0.74375 -2.45606 -2.45145 0.63193 0.13526 -3.09349 -2.95272 0.10171 3.10944 0.00732 -0.08206 3.09901 -2.01136 1.16226 2.21744 -0.89213 0.08340 -3.02617 2.98951 -0.18398 -0.05634 3.05336 0.01607 -3.11342 3.11760 -0.01189 -0.01254 3.13737 -3.12270 0.02721 0.03274 -3.11724 -3.12099 0.01222 -3.11123 0.04075 -0.00308 -3.13429 -1.37836 1.76362 2.91322 -0.22799 0.80603 -2.33517</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">0.00002 0.00006 -0.00003 0.00003 -0.00003 -0.00007 0.00011 -0.00003 0.00005 -0.00016 0.00003 0.00014 -0.00007 -0.00007 -0.00015 -0.00013 -0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00008 0.00004 0.00002 0.00007 0.00003 0.00007 0.00000 0.00001 -0.00004 0.00006 0.00011 -0.00003 0.00002 0.00004 0.00003 -0.00008 0.00015 -0.00003 -0.00018 -0.00001 0.00019 0.00007 0.00033 -0.00040 -0.00038 0.00032 0.00006 0.00002 -0.00003 0.00001 -0.00011 0.00002 0.00005 -0.00001 0.00006 -0.00002 -0.00062 0.00031 0.00032 -0.00029 0.00021 0.00009 0.00004 0.00000 -0.00005 -0.00007 0.00004 0.00004 -0.00009 0.00002 0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00009 0.00005 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00006 -0.00005 -0.00007 -0.00005 0.00006 0.00017 0.00015 0.00016 0.00005 0.00007 0.00003 0.00001 0.00005 -0.00001 0.00006 0.00001 0.00010 0.00004 0.00005 0.00009 0.00003 0.00004 -0.00005 0.00007 -0.00004 0.00008 -0.00002 0.00004 0.00004 0.00010 0.00013 0.00001 0.00007 -0.00004 -0.00016 -0.00005 -0.00007 0.00004 0.00007 0.00010 -0.00002 0.00001 -0.00006 -0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00006 0.00003 0.00001 0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">0.00004 0.00001 -0.00006 0.00006 -0.00008 0.00004 -0.00016 0.00003 0.00002 -0.00018 0.00008 -0.00003 0.00004 -0.00008 0.00007 -0.00011 -0.00006 0.00000 0.00005 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00013 0.00003 -0.00001 -0.00004 -0.00004 -0.00002 0.00018 0.00017 -0.00002 -0.00003 0.00005 -0.00008 0.00001 0.00004 -0.00018 0.00009 0.00008 -0.00009 -0.00001 0.00010 0.00009 0.00011 -0.00014 -0.00009 0.00003 0.00001 -0.00011 0.00014 -0.00003 -0.00012 0.00018 -0.00007 -0.00010 0.00003 0.00007 -0.00004 0.00002 0.00001 0.00003 0.00010 -0.00014 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00004 0.00007 0.00000 -0.00009 0.00011 0.00015 0.00000 -0.00017 -0.00005 -0.00002 0.00006 0.00003 0.00003 -0.00006 -0.00002 0.00031 -0.00040 0.00033 -0.00010 0.00007 -0.00105 -0.00093 -0.00114 -0.00028 -0.00004 0.00060 0.00065 0.00055 0.00061 0.00039 0.00040 0.00039 0.00043 0.00045 0.00044 -0.00061 0.00017 -0.00066 0.00013 -0.00024 -0.00029 -0.00060 -0.00066 -0.00030 -0.00018 0.00010 0.00022 -0.00002 -0.00013 -0.00029 -0.00040 -0.00001 -0.00016 0.00026 0.00011 0.00003 0.00021 -0.00023 -0.00004 0.00036 0.00052 0.00022 0.00038 0.00026 0.00042 -0.00015 -0.00005 0.00003 0.00013 0.00020 0.00025 0.00001 0.00006 -0.00005 0.00011 -0.00016 0.00000 -0.00006 -0.00022 -0.00011 -0.00027 0.00023 -0.00001 0.00006 -0.00018 -0.00058 -0.00034 -0.00056 -0.00031 -0.00044 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">0.00026 -0.00015 -0.00015 0.00000 -0.00002 0.00008 -0.00020 -0.00010 0.00007 -0.00023 0.00021 0.00019 0.00006 -0.00002 -0.00001 0.00006 0.00000 0.00006 -0.00014 0.00001 -0.00001 -0.00009 0.00004 0.00004 0.00009 0.00004 0.00005 0.00001 0.00001 0.00000 0.00004 0.00027 -0.00009 0.00014 0.00010 0.00007 -0.00002 -0.00049 0.00002 0.00004 0.00013 -0.00017 -0.00002 -0.00014 0.00015 0.00031 -0.00026 -0.00002 0.00018 -0.00012 -0.00005 -0.00023 -0.00012 0.00003 0.00026 0.00003 0.00002 0.00006 0.00009 -0.00013 0.00019 -0.00032 0.00009 0.00008 -0.00004 -0.00005 0.00003 0.00004 -0.00005 -0.00005 -0.00004 0.00009 -0.00003 -0.00003 0.00006 0.00003 -0.00007 0.00004 -0.00017 0.00010 0.00008 0.00110 -0.00024 -0.00027 -0.00045 -0.00007 -0.00009 0.00006 0.00000 -0.00006 -0.00007 0.00028 -0.00021 -0.00044 -0.00036 -0.00217 0.00087 0.00152 0.00197 -0.00047 -0.00061 -0.00100 0.00070 0.00049 0.00091 0.00082 0.00094 0.00084 0.00108 0.00119 0.00116 0.00105 0.00117 0.00114 -0.00116 0.00209 -0.00113 0.00211 -0.00021 -0.00009 -0.00031 -0.00020 0.00066 0.00001 0.00077 0.00012 -0.00161 -0.00096 -0.00089 -0.00025 0.00057 0.00012 -0.00013 -0.00058 -0.00013 -0.00063 0.00054 0.00004 0.00217 0.00186 0.00229 0.00199 0.00207 0.00176 -0.00011 -0.00015 0.00036 0.00031 -0.00026 -0.00049 0.00025 0.00003 -0.00007 -0.00023 -0.00002 -0.00018 0.00002 0.00018 0.00024 0.00040 -0.00042 -0.00028 -0.00010 0.00004 0.00113 0.00092 0.00109 0.00088 0.00154 0.00133</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">0.00030 -0.00014 -0.00021 0.00006 -0.00009 0.00012 -0.00036 -0.00008 0.00009 -0.00042 0.00029 0.00016 0.00009 -0.00010 0.00006 -0.00005 -0.00006 0.00006 -0.00009 -0.00002 -0.00003 -0.00006 0.00006 0.00002 0.00007 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00013 -0.00006 0.00013 0.00007 0.00003 -0.00004 -0.00031 0.00019 0.00002 0.00010 -0.00012 -0.00010 -0.00013 0.00019 0.00013 -0.00017 0.00006 0.00008 -0.00014 0.00006 -0.00014 -0.00001 -0.00012 0.00018 0.00006 0.00002 -0.00005 0.00023 -0.00016 0.00007 -0.00014 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00007 -0.00005 -0.00003 -0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00021 0.00006 0.00015 0.00110 -0.00033 -0.00016 -0.00031 -0.00007 -0.00027 0.00001 -0.00002 0.00001 -0.00004 0.00031 -0.00027 -0.00045 -0.00004 -0.00257 0.00120 0.00142 0.00204 -0.00152 -0.00153 -0.00214 0.00042 0.00046 0.00151 0.00147 0.00149 0.00145 0.00146 0.00159 0.00156 0.00148 0.00161 0.00158 -0.00177 0.00226 -0.00179 0.00224 -0.00045 -0.00039 -0.00091 -0.00086 0.00036 -0.00017 0.00087 0.00034 -0.00163 -0.00110 -0.00119 -0.00065 0.00056 -0.00004 0.00013 -0.00047 -0.00010 -0.00042 0.00031 -0.00001 0.00253 0.00238 0.00251 0.00237 0.00232 0.00218 -0.00026 -0.00020 0.00039 0.00044 -0.00006 -0.00024 0.00026 0.00009 -0.00013 -0.00012 -0.00018 -0.00018 -0.00004 -0.00004 0.00014 0.00014 -0.00019 -0.00030 -0.00004 -0.00015 0.00055 0.00059 0.00054 0.00057 0.00110 0.00114</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">3.47082 3.47063 3.18153 2.64725 2.76943 2.38336 2.63038 1.88108 2.35853 2.70797 2.82057 2.62856 2.80263 2.59575 2.77715 2.70733 2.69198 2.87008 2.08863 2.08327 2.07960 2.67204 2.65894 2.07222 2.66598 2.06362 2.67291 2.06792 2.06994 2.56093 2.07501 2.88988 2.07734 2.08880 2.07105 2.07251 1.59770 2.11507 1.92119 2.07898 2.07302 2.13115 1.91745 2.11735 2.24476 2.17300 2.05415 2.05488 2.12674 2.22328 1.93191 1.96140 1.84504 1.86980 1.92576 1.93872 1.92013 2.26947 2.02283 1.98960 2.00523 2.16950 2.10481 2.14435 1.90440 2.23442 2.12522 2.06555 2.09176 2.09270 2.10753 2.08252 2.08055 2.09912 2.10346 2.10402 2.08131 2.09782 2.14815 2.02718 2.10741 1.93607 1.82530 1.95402 1.88657 1.93840 1.91907 2.11535 2.12460 2.04319 2.15482 1.94123 2.18713 -0.01753 -3.07526 3.14151 0.00639 -3.06175 0.17130 1.49256 -2.76084 -0.68358 -0.15086 2.99115 -0.06313 3.12881 3.07011 -0.02114 -1.53924 0.56244 2.60987 1.61100 -2.57050 -0.52308 0.00739 -3.12731 3.14036 0.00566 -3.06359 0.02417 -0.01372 3.07405 -3.07717 0.12300 0.16542 -2.91759 0.74212 -2.45716 -2.45263 0.63127 0.13582 -3.09353 -2.95259 0.10124 3.10934 0.00690 -0.08174 3.09900 -2.00883 1.16464 2.21995 -0.88977 0.08573 -3.02399 2.98925 -0.18418 -0.05595 3.05381 0.01600 -3.11367 3.11786 -0.01180 -0.01266 3.13725 -3.12288 0.02703 0.03270 -3.11728 -3.12085 0.01235 -3.11142 0.04045 -0.00312 -3.13443 -1.37781 1.76420 2.91376 -0.22741 0.80714 -2.33403</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">0.000619 0.000103 0.009493 0.001698</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.158287e-06</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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 11 11 11 12 13 15 15 16 16 17 17 18 19 19 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 14 14 13 20 10 22 35 22 10 11 14 10 12 12 13 15 19 23 24 25 16 17 26 18 27 18 28 29 21 30 22 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8365 1.8367 1.6837 1.4008 1.4656 1.2612 1.3921 0.9955 1.248 1.4332 1.4924 1.3909 1.483 1.3737 1.4696 1.4327 1.4246 1.5187 1.1053 1.1024 1.1005 1.414 1.407 1.0966 1.4107 1.092 1.4144 1.0943 1.0954 1.3552 1.098 1.5292 1.0993 1.1053 1.0959 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">8 13 22 10 10 11 1 1 10 12 12 13 4 4 7 7 7 7 19 19 23 8 8 9 3 3 9 1 1 2 9 9 17 13 13 18 15 15 18 16 16 17 11 11 21 3 3 3 22 22 31 19 19 33 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">14 20 35 11 14 14 10 12 12 13 15 15 7 8 8 19 23 24 23 24 24 9 25 25 9 16 16 2 7 7 17 26 26 18 27 27 18 28 28 17 29 29 21 30 30 22 31 32 31 32 32 33 34 34 6 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">91.5436 121.2024 110.0652 119.1158 118.7698 122.1126 109.8676 121.3228 128.6044 124.4961 117.7037 117.7323 121.8483 127.3921 110.6867 112.3882 105.7136 107.1386 110.3277 111.077 110.0139 130.0337 115.8864 114.0044 114.8872 124.3113 120.5956 122.8632 109.1146 128.022 121.7666 118.3436 119.8513 119.9042 120.7484 119.3226 119.2085 120.2711 120.5168 120.5508 119.2519 120.1956 123.0921 116.1452 120.7369 110.8657 104.6008 111.9664 108.11 111.0663 109.9699 121.2002 121.7318 117.0655 123.4648 111.2067 125.3285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0006|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">14 14 8 8 20 20 13 13 13 35 35 11 11 14 14 10 10 10 14 14 14 10 10 11 11 1 1 12 12 1 1 10 10 13 13 15 15 12 12 15 15 12 12 13 13 7 7 23 23 24 24 3 3 9 9 9 9 26 26 13 13 27 27 15 15 28 28 11 11 30 30 3 3 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">8 8 14 14 13 13 20 20 20 22 22 10 10 10 10 11 11 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">10 12 2 7 9 16 22 31 32 6 20 4 8 4 8 19 23 24 19 23 24 1 2 1 2 4 7 4 7 9 25 9 25 8 25 8 25 3 16 3 16 17 26 17 26 21 30 21 30 21 30 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 33 34 33 34 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-0.9787 -176.1971 180.143 0.2971 -175.5067 9.6981 85.6046 -158.0965 -39.0434 -8.6679 171.3537 -3.7036 179.1837 175.8188 -1.294 -88.2759 32.1343 149.4451 92.2184 -147.3713 -30.0605 0.5244 -179.3114 180.0317 0.1959 -175.5056 1.4073 -0.7337 176.1791 -176.3296 7.0574 9.428 -167.185 42.6136 -140.722 -140.4577 36.2068 7.7496 -177.2442 -169.1783 5.8278 178.1579 0.4196 -4.7016 177.5601 -115.2424 66.5924 127.0497 -51.1155 4.7786 -173.3866 171.286 -10.5411 -3.2281 174.9449 0.9205 -178.3861 178.6254 -0.6812 -0.7182 179.7579 -178.9172 1.5589 1.8759 -178.6048 -178.8193 0.7 -178.2603 2.3347 -0.1766 -179.5815 -78.9743 101.0478 166.9153 -13.0627 46.1824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.622365"
                                 y3="-1.954876"
                                 z3="2.181182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.505412"
                                 y3="-1.635622"
                                 z3="1.450141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.373958"
                                 y3="1.090371"
                                 z3="0.816156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.397675"
                                 y3="-0.784539"
                                 z3="-1.268505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.407071"
                                 y3="2.810272"
                                 z3="-1.899371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.651569"
                                 y3="2.667649"
                                 z3="-1.015199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.3852"
                                 y3="-1.087966"
                                 z3="-0.131778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.341148"
                                 y3="-1.501283"
                                 z3="1.062213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.048814"
                                 y3="-1.123319"
                                 z3="0.505823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.934475"
                                 y3="-1.077455"
                                 z3="-0.230247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.207058"
                                 y3="-0.568974"
                                 z3="-1.26533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.952426"
                                 y3="-1.533328"
                                 z3="1.397482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.244597"
                                 y3="0.23263"
                                 z3="0.153498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.946086"
                                 y3="-1.504953"
                                 z3="1.058285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.927745"
                                 y3="-2.075262"
                                 z3="-0.026173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.25044"
                                 y3="0.630273"
                                 z3="-0.731085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.951605"
                                 y3="-1.689385"
                                 z3="-0.897056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.102709"
                                 y3="-0.346035"
                                 z3="-1.254446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.454398"
                                 y3="0.907811"
                                 z3="-1.112058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.340827"
                                 y3="2.474724"
                                 z3="0.435654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.665063"
                                 y3="1.449623"
                                 z3="-1.210177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.539949"
                                 y3="2.637749"
                                 z3="-0.849479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.643765"
                                 y3="-0.757814"
                                 z3="-2.214458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.15589"
                                 y3="-1.153357"
                                 z3="-1.324146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.276494"
                                 y3="-1.881838"
                                 z3="2.388207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.801064"
                                 y3="-3.127821"
                                 z3="0.23147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.354717"
                                 y3="1.670917"
                                 z3="-1.036199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.624254"
                                 y3="-2.440877"
                                 z3="-1.30659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.890966"
                                 y3="-0.052997"
                                 z3="-1.949214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.555995"
                                 y3="1.510629"
                                 z3="-0.933061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.794158"
                                 y3="2.92864"
                                 z3="1.293016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.358245"
                                 y3="2.901902"
                                 z3="0.353737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.839649"
                                 y3="2.513727"
                                 z3="-1.12492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.571899"
                                 y3="0.883967"
                                 z3="-1.372655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.945707"
                                 y3="2.874816"
                                 z3="-2.781618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H13NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2947999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO4S2/c1-2-7-16-14(19)12(22-15(16)21)8-10-5-3-4-6-11(10)20-9-13(17)18/h2-6,8,17H,1,7,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,11,12,20,9,13,8,22,10,14,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1/rA:35SS1OO1OO1NC3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;;s4s7s8;s7;s8s9;s3s9;s1s2s7;s9;s13;s15;s16s17;s11;s3;s19;s5s6s20;s11;s11;s12;s15;s16;s17;s18;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.991372 0.000000 4.484950 6.511526 0.000000 3.843162 4.998888 3.316592 0.000000 6.966709 8.120509 3.214536 4.071580 0.000000 5.703248 6.280776 3.153479 3.470768 2.245017 0.000000 2.585195 2.701424 4.446909 2.309648 5.718563 4.229723 0.000000 1.760499 4.184451 3.117499 2.439091 5.515139 4.668190 2.403038 0.000000 4.120178 6.641692 2.334986 3.041105 4.655097 4.896633 4.479762 2.482810 0.000000 2.656699 3.985831 3.335160 1.204962 4.835621 3.836924 1.454101 1.483954 3.073095 0.000000 4.038616 3.193312 5.298275 2.817643 5.754259 4.131443 1.493233 3.807899 5.573910 2.548447 0.000000 2.724231 5.459051 2.720189 3.080738 5.472002 5.103140 3.698206 1.336700 1.471472 2.533321 5.032082 0.000000 4.883654 7.122799 1.390269 3.168332 3.399994 3.960170 4.822901 3.243192 1.414589 3.459781 5.690007 2.517103 0.000000 1.793200 1.613110 5.045504 3.525244 6.805797 5.193722 1.380116 2.604944 5.039830 2.426860 2.518601 3.913343 5.548065 0.000000 5.058696 7.591087 3.625604 3.777271 5.448831 6.023692 5.404932 3.492807 1.400619 3.994247 6.437408 2.494468 2.413574 6.000266 0.000000 6.237670 8.369305 2.475243 3.949589 3.084688 4.411043 5.922158 4.545212 2.459458 4.547602 6.589605 3.806946 1.397257 6.793966 2.814419 0.000000 6.373004 8.776865 4.160096 4.457910 5.265568 6.339315 6.411119 4.722483 2.430867 4.969192 7.255164 3.779462 2.776991 7.171856 1.398438 2.428990 0.000000 6.867924 9.114690 3.714396 4.521719 4.200555 5.634065 6.625995 5.142895 2.814463 5.192031 7.313174 4.285635 2.402028 7.508484 2.424752 1.397658 1.398267 0.000000 4.732521 3.760126 5.202342 3.497439 5.279498 3.310931 2.467237 4.497056 6.085094 3.326993 1.505179 5.628237 5.876738 3.284844 7.128087 6.721385 7.851149 7.661741 0.000000 5.607917 7.218216 1.436075 4.068088 2.359941 2.472213 5.186330 4.362367 3.667708 4.270644 5.730681 4.140103 2.433803 5.882442 4.840864 2.899983 5.092355 4.294312 5.276818 0.000000 5.687701 4.076949 6.380036 4.817207 6.260764 4.198778 3.577720 5.706824 7.391944 4.611255 2.490694 6.874159 7.147313 4.102477 8.454432 7.972205 9.175968 8.949870 1.329999 6.311126 0.000000 5.912082 7.000401 2.421630 3.573063 1.372566 1.203359 4.790881 4.643542 4.273073 4.044764 4.949350 4.755718 3.113902 5.740556 5.347137 3.375017 5.510513 4.664786 4.360784 1.523007 5.351065 0.000000 4.668819 4.203042 5.361204 2.437306 5.407383 4.140153 2.124479 4.073250 5.436343 2.638359 1.119734 5.155591 5.521257 3.370528 6.129110 6.234487 6.789866 6.826866 2.155625 5.774891 3.157056 4.850675 0.000000 4.398694 2.837501 6.339907 3.776679 6.854763 5.193823 2.135734 4.513094 6.469006 3.402924 1.115905 5.800563 6.713466 2.695037 7.260339 7.641124 8.136412 8.298258 2.187575 6.817167 2.654760 6.053817 1.798786 0.000000 2.907160 5.862681 3.363758 4.168747 6.357379 5.999869 4.515369 2.125993 2.171451 3.520187 5.930783 1.099097 3.225232 4.443075 2.931429 4.465103 4.241015 4.859537 6.512706 4.774540 7.703837 5.608188 6.149503 6.619898 0.000000 4.974324 7.556217 4.491284 4.239437 6.461010 6.860199 5.584827 3.634454 2.158513 4.286191 6.699674 2.705449 3.407105 6.028852 1.091013 3.905345 2.160188 3.411826 7.564536 5.793315 8.875494 6.286723 6.422278 7.397139 2.920326 0.000000 6.947608 8.882382 2.773384 4.490398 2.415889 4.128467 6.432423 5.303358 3.448328 5.157545 6.937327 4.686256 2.171731 7.360240 3.903372 1.089453 3.415738 2.162226 6.852163 2.620727 8.024719 2.982037 6.577904 8.029237 5.354217 4.994137 0.000000 7.170844 9.570726 5.247875 5.288164 6.186778 7.349575 7.234846 5.581154 3.413750 5.823822 8.052029 4.649513 3.865522 7.986153 2.156684 3.413288 1.088538 2.159419 8.747352 6.162746 10.071579 6.533218 7.515386 8.874060 5.017125 2.482245 4.311808 0.000000 7.943601 10.116928 4.617782 5.382215 4.509802 6.244517 7.570788 6.208159 3.905205 6.159556 8.143213 5.376230 3.392086 8.518956 3.412020 2.154535 2.160371 1.090836 8.442102 4.967943 9.701636 5.232674 7.572271 9.134939 5.934837 4.310176 2.483050 2.487181 0.000000 4.751831 4.402133 4.322142 3.168385 4.281205 2.229861 2.724687 4.237721 5.496575 3.133920 2.204322 5.196742 5.085231 3.634744 6.614565 5.876267 7.251913 6.920175 1.096612 4.241236 2.128070 3.295793 2.606821 3.132001 6.101445 7.181186 5.913784 8.204261 7.676895 0.000000 5.520611 6.995900 1.985648 4.665785 3.252846 2.736074 5.317093 4.578909 4.314187 4.621396 5.898149 4.465996 3.266611 5.805280 5.597454 3.925914 6.007665 5.306559 5.283783 1.113533 6.185189 2.177045 6.140980 6.929301 4.957095 6.468019 3.682876 7.089379 6.015484 4.264938 0.000000 6.540115 8.300663 2.112888 4.880227 2.447371 3.314791 6.217318 5.213128 4.039961 5.197915 6.755809 4.768333 2.679184 6.932004 5.024025 2.670796 5.018286 4.022251 6.317576 1.106495 7.340422 2.196294 6.708893 7.854576 5.309748 6.047197 2.107179 6.036288 4.522133 5.266996 1.824645 0.000000 6.422588 4.894870 6.663530 5.534465 6.301526 4.192344 4.470217 6.414076 7.958539 5.380280 3.491148 7.502619 7.551443 4.949925 9.088370 8.315771 9.747011 9.389397 2.120861 6.374574 1.081696 5.388072 4.088029 3.735602 8.310852 9.594131 8.238072 10.683940 10.097148 2.501618 6.144782 7.358450 0.000000 6.023919 3.931145 7.285494 5.437587 7.259070 5.245850 3.947575 6.243297 8.101428 5.163136 2.777594 7.488911 7.990682 4.302476 9.100220 8.849273 9.876511 9.753200 2.133610 7.320264 1.081072 6.379980 3.460931 2.481557 8.288199 9.422005 8.967551 10.724761 10.520545 3.111531 7.198137 8.362994 1.803796 0.000000 7.385818 8.244182 4.038765 4.181515 0.997689 2.390491 5.815517 5.965004 5.292372 5.066066 5.603952 6.074262 4.157303 7.005233 6.002018 3.815030 5.780911 4.761596 5.100732 3.266042 5.998445 1.988467 5.138286 6.661583 7.032942 6.967977 3.209235 6.630536 4.982976 4.188089 4.077807 3.438960 6.028713 6.959012 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3734436 0.1826820 0.1407541</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="262">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="262">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  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  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.3751 2.1282 -1.9953</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2585</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.1177 -130.6093 -138.8927</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6124 6.6165 -1.2055</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.9112 7.5973 -0.6861 -2.6124 6.6165 -1.2055</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">214.8999 125.7746 -45.7826 92.7404 51.0159 -71.5038 79.9728 57.0295 -16.5683 -20.2393</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6596.5516 -2417.3548 -1360.6984 -451.6374 411.0618 -338.7465 491.6713 348.1363 420.8138 -1489.5051 -1369.3935 -603.0975 248.1221 141.0639 -97.7176</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="S"
                                 id="a1"
                                 x3="-1.690024"
                                 y3="-2.337195"
                                 z3="1.908419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.660978"
                                 y3="-1.932994"
                                 z3="1.150603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.235573"
                                 y3="1.001657"
                                 z3="0.503174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.45208"
                                 y3="-0.285797"
                                 z3="-1.246176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.302703"
                                 y3="2.26193"
                                 z3="-2.292185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.717058"
                                 y3="2.955205"
                                 z3="-1.369336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.45867"
                                 y3="-0.945826"
                                 z3="-0.202079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.396833"
                                 y3="-1.572716"
                                 z3="0.851989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.120473"
                                 y3="-1.215431"
                                 z3="0.428732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.030419"
                                 y3="-0.857663"
                                 z3="-0.282324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.287512"
                                 y3="-0.272694"
                                 z3="-1.244797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.939024"
                                 y3="-1.780638"
                                 z3="1.095338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.256554"
                                 y3="0.158473"
                                 z3="0.046052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.027222"
                                 y3="-1.666647"
                                 z3="0.842786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.230788"
                                 y3="-2.079233"
                                 z3="0.204135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.40788"
                                 y3="0.602637"
                                 z3="-0.644305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.389893"
                                 y3="-1.638166"
                                 z3="-0.460428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.464398"
                                 y3="-0.296227"
                                 z3="-0.901207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.602123"
                                 y3="1.170391"
                                 z3="-0.891073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.184314"
                                 y3="2.413099"
                                 z3="0.111914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.858904"
                                 y3="1.615704"
                                 z3="-0.648727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.465137"
                                 y3="2.581355"
                                 z3="-1.227071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.693226"
                                 y3="-0.319081"
                                 z3="-2.175586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.211269"
                                 y3="-0.863803"
                                 z3="-1.357089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.175927"
                                 y3="-2.52008"
                                 z3="1.8752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.152514"
                                 y3="-3.123223"
                                 z3="0.530321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.478628"
                                 y3="1.629429"
                                 z3="-1.009249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.217943"
                                 y3="-2.329847"
                                 z3="-0.643145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.34956"
                                 y3="0.05822"
                                 z3="-1.440346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.748329"
                                 y3="1.860527"
                                 z3="-0.869766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.574856"
                                 y3="2.894396"
                                 z3="0.88999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="2.189901"
                                 y3="2.870916"
                                 z3="0.083058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-5.053963"
                                 y3="2.670353"
                                 z3="-0.423541">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.722421"
                                 y3="0.939687"
                                 z3="-0.659175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.783064"
                                 y3="2.24128"
                                 z3="-3.141009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H13NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2947999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO4S2/c1-2-7-16-14(19)12(22-15(16)21)8-10-5-3-4-6-11(10)20-9-13(17)18/h2-6,8,17H,1,7,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,11,12,20,9,13,8,22,10,14,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1/rA:35SS1OO1OO1NC3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;;s4s7s8;s7;s8s9;s3s9;s1s2s7;s9;s13;s15;s16s17;s11;s3;s19;s5s6s20;s11;s11;s12;s15;s16;s17;s18;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.092609 0.000000 4.656368 6.618207 0.000000 3.961340 5.115920 2.750625 0.000000 6.910387 8.063230 3.067055 3.265626 0.000000 6.300781 6.767503 3.336977 3.254148 2.326310 0.000000 2.642144 2.766661 4.235269 2.356307 5.367138 4.428741 0.000000 1.836522 4.289744 3.068195 2.462013 5.242019 5.053603 2.399004 0.000000 4.238834 6.857411 2.388319 3.207423 4.490454 5.355263 4.630244 2.577524 0.000000 2.724600 4.048528 3.034601 1.261158 4.383477 3.977154 1.433217 1.483036 3.249880 0.000000 4.093520 3.221948 5.013749 2.835463 5.347094 4.128205 1.492430 3.800341 5.738968 2.522501 0.000000 2.807623 5.602347 2.860029 3.106833 5.286770 5.589762 3.731558 1.373668 1.469573 2.574595 5.061002 0.000000 5.027151 7.310713 1.400828 3.033797 3.286596 4.320579 4.849162 3.269100 1.432681 3.456089 5.708665 2.568470 0.000000 1.836656 1.683702 5.040496 3.591917 6.634004 5.620664 1.390891 2.632081 5.183994 2.430545 2.523660 3.975912 5.646603 0.000000 5.213974 7.949665 3.682687 4.345496 5.366080 6.588389 5.815458 3.719666 1.424569 4.459458 6.917458 2.477012 2.445701 6.304030 0.000000 6.414642 8.646247 2.488943 4.006351 3.146511 4.803682 6.083560 4.631079 2.472689 4.686363 6.779017 3.847285 1.414010 6.983668 2.818445 0.000000 6.562429 9.197860 4.224563 5.088321 5.300644 6.928646 6.888316 4.963816 2.473778 5.479114 7.837238 3.788034 2.834709 7.530788 1.407021 2.453438 0.000000 7.066573 9.495337 3.752612 4.928577 4.298291 6.135018 6.988535 5.323034 2.847395 5.557989 7.759557 4.314850 2.445123 7.813061 2.433656 1.410739 1.414439 0.000000 4.878159 3.862722 5.037430 3.488460 5.216502 3.426061 2.502114 4.564732 6.338938 3.331252 1.518748 5.768571 6.018826 3.374250 7.645143 7.037284 8.482085 8.198770 0.000000 5.835627 7.357639 1.465565 3.436020 2.411755 2.470465 4.965108 4.351375 3.760718 3.969680 5.389933 4.314479 2.497473 5.908937 4.937368 2.965449 5.197698 4.373307 5.045818 0.000000 5.675051 3.983720 6.232703 4.836606 6.409678 4.412304 3.538652 5.685794 7.608413 4.572647 2.527968 6.942109 7.296299 4.043947 8.934375 8.328628 9.806293 9.520672 1.355188 6.142874 0.000000 6.218372 7.232548 2.466327 3.010351 1.392127 1.248034 4.694706 4.724594 4.460651 3.867310 4.714688 4.964388 3.271143 5.875917 5.605199 3.593700 5.813417 4.937688 4.318138 1.529185 5.441726 0.000000 4.664579 4.188114 4.935136 2.426447 4.758431 3.908482 2.083880 4.001403 5.545955 2.576711 1.105303 5.101797 5.446471 3.322357 6.622322 6.357506 7.406236 7.270224 2.166702 5.266193 3.280984 4.391750 0.000000 4.380765 2.762957 6.050505 3.804983 6.406910 5.176339 2.100567 4.464583 6.588152 3.357523 1.102427 5.777586 6.696759 2.624115 7.700578 7.791657 8.682374 8.706157 2.173977 6.481387 2.658790 5.809887 1.808621 0.000000 2.871973 5.910937 3.780032 4.169583 6.344351 6.639967 4.472545 2.101913 2.164844 3.505211 5.891300 1.100492 3.418799 4.411427 2.685006 4.591392 4.069706 4.844378 6.640904 5.238846 7.739129 6.012816 6.018605 6.497140 0.000000 5.095799 7.927929 4.548630 4.919352 6.355172 7.451817 6.063237 3.886568 2.171428 4.825980 7.262954 2.649776 3.436101 6.356758 1.096558 3.914970 2.172115 3.429609 8.128997 5.890648 9.382452 6.546193 7.025512 7.930485 2.465639 0.000000 7.138757 9.143796 2.777195 4.378891 2.603964 4.414876 6.521883 5.360703 3.464909 5.200534 7.032368 4.744200 2.184224 7.524641 3.909974 1.092013 3.436392 2.166002 7.096598 2.671146 8.345334 3.167766 6.576383 8.091459 5.553458 5.006428 0.000000 7.364139 10.048289 5.317164 6.057305 6.255626 7.980186 7.812838 5.859555 3.461959 6.429583 8.771353 4.651140 3.928939 8.404199 2.174735 3.446127 1.094292 2.184042 9.492454 6.271827 10.821749 6.859304 8.305308 9.569171 4.766145 2.504489 4.339944 0.000000 8.155243 10.530377 4.646744 5.815073 4.686045 6.723201 7.969308 6.398108 3.942416 6.548587 8.645621 5.409614 3.433092 8.852024 3.429609 2.167993 2.181497 1.095361 9.037215 5.030332 10.356890 5.501754 8.085131 9.605546 5.921122 4.339599 2.480913 2.521055 0.000000 5.143850 4.704352 4.300476 3.165620 4.312223 2.360921 2.899194 4.503457 5.903630 3.268771 2.232039 5.542228 5.365124 3.930849 7.240498 6.287450 7.960065 7.528347 1.098046 4.090808 2.136194 3.312646 2.541436 3.130440 6.490327 7.849710 6.232804 9.004003 8.315629 0.000000 5.791064 7.126401 2.041724 3.966287 3.325058 2.603324 5.014200 4.571730 4.415016 4.246078 5.431912 4.693691 3.320483 5.812083 5.679908 3.953763 6.076369 5.340131 4.857111 1.099312 5.790376 2.142891 5.514033 6.486942 5.536107 6.556327 3.693120 7.155520 6.022637 3.899895 0.000000 6.746123 8.435150 2.140413 4.325709 2.607636 3.250687 6.021464 5.198876 4.101529 4.940270 6.453490 4.922028 2.713514 6.955935 5.059849 2.675373 5.046501 4.021556 6.114593 1.105275 7.196994 2.185199 6.254797 7.549644 5.770854 6.087394 2.096483 6.061712 4.496162 5.129802 1.805563 0.000000 6.467585 4.880899 6.572794 5.531083 6.638211 4.447967 4.456607 6.428022 8.203549 5.353106 3.529354 7.618019 7.744269 4.951852 9.570248 8.713608 10.380324 9.981381 2.139232 6.266498 1.095920 5.577996 4.192787 3.751254 8.428306 10.090671 8.615781 11.426385 10.774527 2.484126 5.784390 7.264326 0.000000 5.795751 3.557282 7.054686 5.442691 7.332628 5.442454 3.796863 6.079282 8.206039 5.038588 2.782374 7.406304 8.048086 4.038932 9.487842 9.136532 10.437612 10.264373 2.145383 7.104120 1.096709 6.426776 3.613866 2.454230 8.122824 9.832935 9.233504 11.418480 11.134451 3.120500 6.773220 8.178349 1.870178 0.000000 7.250884 8.091977 3.875758 3.391473 0.995466 2.428761 5.413297 5.646482 5.145927 4.589581 5.146384 5.843525 4.082476 6.757277 5.987334 3.975970 5.936736 5.000788 5.043697 3.282077 6.199566 1.969743 4.424035 6.145508 6.927283 6.918876 3.490677 6.841248 5.339559 4.215952 4.088870 3.573548 6.452877 7.083430 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3718117 0.1770248 0.1295449</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= 252 252 252 252 252 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 13861 NPrTT= 69877 LenC2= 11916 LenP2D= 37089.</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= 262 RedAO= T EigKep= 7.46D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 254 254 254 254 254 MxSgAt= 35 MxSgA2= 35.</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">-1729.34550366390</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.65440848714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.691095176758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.47217196444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.817763477301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.63135556071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159183596262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.74559630480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114240744088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.76984886419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024252559392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77378663722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003937773029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77473835875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000951721534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77489012016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151761412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77490138850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011268334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77490233819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000949694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77494191879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039580598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77494227276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000353969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77494194422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000328538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77494248386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000539645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77494250147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77494250205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77494250227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.77494250227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1729.77494250</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">1.724637239033e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.242306464531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.703477977219e+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">Keep J ints in memory in canonical form, NReq=602845119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227696 IEndB=      227696 NGot=   939524096 MDV=   345774570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774570 LenY=   345705485</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.72129642e+00 8.37285723e-01 -7.85027212e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 16 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006816705 -0.013538357 0.036679376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052311479 -0.003622743 0.011923082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005612463 -0.004808242 0.006495329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041711148 0.020021702 -0.061917247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021671913 0.002853540 -0.020135324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069585280 -0.003166866 0.002827193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005415497 0.002252997 -0.008548425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012364791 0.004291159 -0.009860984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003867118 -0.000393170 -0.005504374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044385568 -0.014125509 0.044908226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001433645 -0.012167556 -0.008366454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026673294 -0.001375181 0.005829303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002115934 -0.008467022 0.003860041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031548778 0.003256647 -0.015521075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000391138 -0.006729179 0.003968264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405519 0.008787170 -0.000457426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008116308 -0.006955433 -0.005345340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008493485 0.000706690 -0.006738906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019136419 -0.007981010 0.002584034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007917597 0.010853922 0.017711494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019142257 0.013825271 -0.000877185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051842330 0.010209453 0.004418150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487366 -0.000417389 0.009616439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006369323 0.004446903 0.003974426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004799927 -0.001996240 0.000954426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000962949 -0.002891794 0.000925997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000903105 0.000995055 -0.000898363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002623512 -0.003008062 -0.001874565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288881 0.000994437 -0.001927680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001446872 0.002502525 -0.000977524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003140246 0.003984178 -0.009643034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003299539 0.001863725 -0.001754131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002662954 0.011159869 0.001123289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006789869 -0.010638165 -0.001613542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001630748 -0.000723326 0.004162510</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.069585280</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016502423</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">-1729.80189209564</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80192715324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035057597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202504037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097887129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80201616392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008876453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202654194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010378021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202661083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202677476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202679608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202679730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202679751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202679756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80202679750</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">-1729.80202680</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">1.723348493109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.182434569818e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.674330520809e+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">Keep J ints in memory in canonical form, NReq=602845119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227696 IEndB=      227696 NGot=   939524096 MDV=   345774570</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774570 LenY=   345705485</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="262">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-88.126759 -88.059080 -18.828872 -18.816553 -18.786457 -18.767905 -14.076910 -10.057325 -10.031564 -10.013750 -9.989008 -9.987799 -9.964834 -9.947157 -9.945555 -9.939054 -9.925325 -9.924958 -9.920791 -9.917274 -9.904280 -9.894682 -7.728280 -7.660913 -5.750731 -5.746360 -5.738318 -5.684189 -5.678099 -5.671238 -1.036642 -0.992510 -0.981217 -0.956638 -0.909065 -0.801286 -0.780529 -0.738511 -0.722199 -0.713635 -0.705711 -0.678533 -0.657180 -0.638552 -0.605620 -0.594929 -0.569650 -0.560083 -0.542566 -0.516389 -0.503982 -0.484176 -0.475168 -0.456585 -0.451545 -0.440242 -0.434434 -0.429101 -0.421131 -0.414651 -0.411233 -0.400471 -0.393237 -0.388638 -0.378140 -0.374582 -0.366914 -0.355630 -0.352186 -0.343382 -0.339557 -0.334911 -0.332137 -0.328586 -0.310987 -0.304931 -0.297546 -0.293301 -0.288657 -0.254444 -0.248991 -0.239339 -0.232256 -0.228420 -0.218345 -0.199261 -0.195803 -0.121834 -0.082928 -0.066991 -0.047684 -0.039843 -0.032756 -0.024009 0.017383 0.022200 0.026195 0.050875 0.075895 0.080780 0.093765 0.096091 0.101375 0.113360 0.117446 0.119043 0.121888 0.126979 0.134987 0.139036 0.143190 0.145729 0.162991 0.167868 0.171591 0.179764 0.190151 0.198589 0.209777 0.210400 0.219387 0.227862 0.230974 0.237775 0.246512 0.254365 0.267660 0.272115 0.274758 0.278695 0.283078 0.288083 0.296412 0.310546 0.313384 0.324634 0.325969 0.331847 0.337443 0.342618 0.349718 0.350700 0.355456 0.360323 0.363220 0.365312 0.369448 0.377321 0.386633 0.388801 0.399235 0.401333 0.407138 0.409324 0.412632 0.423657 0.425350 0.438155 0.455620 0.463780 0.467899 0.482323 0.489196 0.500933 0.503991 0.511922 0.524614 0.531394 0.544065 0.555749 0.564882 0.574057 0.585365 0.586734 0.589678 0.608636 0.618071 0.622637 0.626427 0.644909 0.658815 0.663425 0.675215 0.697366 0.704515 0.715951 0.745932 0.750516 0.757707 0.767452 0.792042 0.809298 0.830100 0.846291 0.863624 0.881411 0.897701 0.900680 0.915543 0.921992 0.925696 0.941280 0.950801 0.955566 0.965639 0.997565 1.002331 1.009524 1.023271 1.040213 1.049302 1.051182 1.099716 1.102000 1.121059 1.128455 1.151571 1.158788 1.192580 1.197604 1.223218 1.252123 1.270976 1.319425 1.360330 1.403845 1.461333 1.528627 1.646498 1.676884 1.737678 1.849014 5.085881 5.093060 5.123651 5.158915 5.186799 5.222867 7.363891 7.528447 22.264062 22.358137 22.388395 22.409282 22.442556 22.530311 22.546209 22.558659 22.568713 22.585980 22.649821 22.666704 22.694517 22.721703 22.764419 31.477116 41.445698 41.514610 41.543571 41.579412 191.601989 191.802745</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.723348493109D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7548.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T10:37:56.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.306379 0.184890 -0.254294 -0.171043 -0.411443 -0.192870 -0.121395 -0.207172 0.217299 0.293518 -0.449832 -0.257627 0.248925 -0.548174 -0.358388 -0.346004 -0.250405 -0.243337 -0.013157 -0.405372 -0.588332 0.227967 0.248330 0.241569 0.252773 0.246381 0.269633 0.233147 0.230877 0.295600 0.254219 0.234352 0.221398 0.224050 0.387538</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.273862 0.115518 -0.260421 -0.230597 -0.401986 -0.234441 -0.079077 -0.251394 0.273681 0.305530 -0.456594 -0.198980 0.279152 -0.501730 -0.360114 -0.331600 -0.265211 -0.232734 -0.019290 -0.389272 -0.561011 0.246297 0.248228 0.240960 0.226389 0.240144 0.249962 0.234724 0.231556 0.284328 0.264536 0.226472 0.218018 0.224117 0.390979</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">2.06269394e+00 5.77814246e-01 -6.56088237e-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">5.2428 1.4687 -1.6676</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6943</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.4503 -135.4668 -139.9281</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1280 4.6762 0.0974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5019 3.4816 -0.9797 -5.1280 4.6762 0.0974</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">262.0406 130.0588 -21.1775 113.4624 64.9477 -46.7964 71.9295 55.6503 10.6918 -28.7306</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7040.1515 -2684.8742 -1083.7019 -503.3724 296.7346 -320.4488 593.1316 302.8169 503.1503 -1636.4161 -1485.7830 -632.8544 270.9107 122.1530 -72.7831</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">-1729.8020268</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.741E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.225E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.8600655,2.5884634,-0.7283979,-3.8125094,3.4766259,0.0724439</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H13N1O4S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0626939 0.5778142 -0.6560882</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.69002404"
                        y3="-2.33719455"
                        z3="1.90841934">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008336 -0.000035906 0.000014788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000025954 -0.000051254 -0.000067014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000067147 -0.000046033 0.000095342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014721 0.000003206 0.000082406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000047278 -0.000062158 -0.000115934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000073292 -0.000030384 0.000020250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000076620 0.000022245 -0.000033402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000038154 0.000061514 0.000030489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000075764 0.000149511 0.000206563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029527 0.000008236 -0.000136820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026990 -0.000018157 -0.000094977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000065648 -0.000169859 -0.000176432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000108411 0.000000461 -0.000114456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031068 0.000085533 0.000248106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018954 0.000021151 -0.000027103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000057240 0.000036346 0.000018742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013786 -0.000007850 -0.000022231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000026029 -0.000036441 0.000014273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000024778 -0.000032025 0.000042824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000069534 -0.000027068 0.000058854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000095281 -0.000028616 -0.000003493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000111493 0.000096226 -0.000006628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015974 -0.000034000 0.000035230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006292 0.000011490 -0.000020805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000052 0.000013401 0.000025395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006635 -0.000010372 0.000015814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000027080 0.000031548 -0.000009125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000007167 0.000003818 0.000024071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008827 0.000018700 -0.000021343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000038109 0.000045160 -0.000044252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000020897 -0.000030389 -0.000038621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000025641 -0.000011924 -0.000029750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000027968 0.000025921 0.000007761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000032496 -0.000021351 -0.000003224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002347 0.000019320 0.000024701</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.66097844"
                        y3="-1.93299434"
                        z3="1.15060328"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.23557342"
                        y3="1.00165682"
                        z3="0.50317386"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.45207977"
                        y3="-0.28579675"
                        z3="-1.24617613"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.30270337"
                        y3="2.26193012"
                        z3="-2.29218519"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.71705842"
                        y3="2.95520539"
                        z3="-1.369336"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.45866969"
                        y3="-0.94582576"
                        z3="-0.20207869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39683337"
                        y3="-1.57271599"
                        z3="0.85198896"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.12047311"
                        y3="-1.21543057"
                        z3="0.42873195"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.03041921"
                        y3="-0.85766328"
                        z3="-0.28232383"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.28751214"
                        y3="-0.27269379"
                        z3="-1.24479725"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.93902386"
                        y3="-1.78063839"
                        z3="1.09533798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25655352"
                        y3="0.15847344"
                        z3="0.04605188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.02722154"
                        y3="-1.66664728"
                        z3="0.8427861"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.23078835"
                        y3="-2.07923268"
                        z3="0.20413477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.40787963"
                        y3="0.60263651"
                        z3="-0.64430494"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.38989331"
                        y3="-1.63816643"
                        z3="-0.46042756"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.46439819"
                        y3="-0.29622688"
                        z3="-0.9012065"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.60212252"
                        y3="1.17039143"
                        z3="-0.89107269"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.18431438"
                        y3="2.41309936"
                        z3="0.1119139"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.8589044"
                        y3="1.61570426"
                        z3="-0.64872668"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.46513665"
                        y3="2.5813554"
                        z3="-1.2270713"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.69322612"
                        y3="-0.31908144"
                        z3="-2.17558583"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.21126857"
                        y3="-0.86380319"
                        z3="-1.35708928"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.17592735"
                        y3="-2.52008027"
                        z3="1.87520005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15251375"
                        y3="-3.12322299"
                        z3="0.53032118"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.47862776"
                        y3="1.62942885"
                        z3="-1.00924876"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21794263"
                        y3="-2.32984742"
                        z3="-0.64314496"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.34956032"
                        y3="0.05821989"
                        z3="-1.44034592"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.74832875"
                        y3="1.86052729"
                        z3="-0.86976551"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.57485637"
                        y3="2.89439622"
                        z3="0.88998961"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.18990058"
                        y3="2.87091579"
                        z3="0.08305847"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.05396299"
                        y3="2.67035333"
                        z3="-0.42354109"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.72242146"
                        y3="0.93968713"
                        z3="-0.65917519"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.78306387"
                        y3="2.24127978"
                        z3="-3.14100903"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2947999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13NO4S2/c1-2-7-16-14(19)12(22-15(16)21)8-10-5-3-4-6-11(10)20-9-13(17)18/h2-6,8,17H,1,7,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,11,12,20,9,13,8,22,10,14,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1/rA:35SS1OO1OO1NC3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;;s4s7s8;s7;s8s9;s3s9;s1s2s7;s9;s13;s15;s16s17;s11;s3;s19;s5s6s20;s11;s11;s12;s15;s16;s17;s18;s19;s20;s20;s21;s21;s5;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000260082</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Feb-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H13NO4S2)]</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="S"
                        id="a1"
                        x3="-1.69002"
                        y3="-2.3372"
                        z3="1.90842"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.66098"
                        y3="-1.93299"
                        z3="1.1506"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.23557"
                        y3="1.00166"
                        z3="0.50317"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.45208"
                        y3="-0.2858"
                        z3="-1.24618"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.3027"
                        y3="2.26193"
                        z3="-2.29218"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.71706"
                        y3="2.95521"
                        z3="-1.36934"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.45867"
                        y3="-0.94583"
                        z3="-0.20208"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39683"
                        y3="-1.57272"
                        z3="0.85199"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.12047"
                        y3="-1.21543"
                        z3="0.42873"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.03042"
                        y3="-0.85766"
                        z3="-0.28232"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.28751"
                        y3="-0.27269"
                        z3="-1.2448"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.93902"
                        y3="-1.78064"
                        z3="1.09534"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.25655"
                        y3="0.15847"
                        z3="0.04605"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.02722"
                        y3="-1.66665"
                        z3="0.84279"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.23079"
                        y3="-2.07923"
                        z3="0.20414"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.40788"
                        y3="0.60264"
                        z3="-0.64431"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.38989"
                        y3="-1.63817"
                        z3="-0.46043"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.4644"
                        y3="-0.29623"
                        z3="-0.90121"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.60212"
                        y3="1.17039"
                        z3="-0.89107"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.18431"
                        y3="2.4131"
                        z3="0.11191"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.8589"
                        y3="1.6157"
                        z3="-0.64873"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.46514"
                        y3="2.58136"
                        z3="-1.22707"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.69323"
                        y3="-0.31908"
                        z3="-2.17559"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.21127"
                        y3="-0.8638"
                        z3="-1.35709"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.17593"
                        y3="-2.52008"
                        z3="1.8752"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.15251"
                        y3="-3.12322"
                        z3="0.53032"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.47863"
                        y3="1.62943"
                        z3="-1.00925"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.21794"
                        y3="-2.32985"
                        z3="-0.64315"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.34956"
                        y3="0.05822"
                        z3="-1.44035"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.74833"
                        y3="1.86053"
                        z3="-0.86977"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.57486"
                        y3="2.8944"
                        z3="0.88999"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.1899"
                        y3="2.87092"
                        z3="0.08306"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.05396"
                        y3="2.67035"
                        z3="-0.42354"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.72242"
                        y3="0.93969"
                        z3="-0.65918"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.78306"
                        y3="2.24128"
                        z3="-3.14101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <formula concise="C15H13NO4S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2947999999998</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/C15H13NO4S2/c1-2-7-16-14(19)12(22-15(16)21)8-10-5-3-4-6-11(10)20-9-13(17)18/h2-6,8,17H,1,7,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,11,12,20,9,13,8,22,10,14,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1/rA:35SS1OO1OO1NC3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;;s4s7s8;s7;s8s9;s3s9;s1s2s7;s9;s13;s15;s16s17;s11;s3;s19;s5s6s20;s11;s11;s12;s15;s16;s17;s18;s19;s20;s20;s21;s21;s5;/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-22508.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=000260082-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000260082</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 32 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 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 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="35">0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000247 0.000076 0.045333 0.010023</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">-6.170666e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2054.9536167463</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.690024"
                                 y3="-2.337195"
                                 z3="1.908419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.660978"
                                 y3="-1.932994"
                                 z3="1.150603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.235573"
                                 y3="1.001657"
                                 z3="0.503174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.45208"
                                 y3="-0.285797"
                                 z3="-1.246176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.302703"
                                 y3="2.26193"
                                 z3="-2.292185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.717058"
                                 y3="2.955205"
                                 z3="-1.369336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.45867"
                                 y3="-0.945826"
                                 z3="-0.202079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.396833"
                                 y3="-1.572716"
                                 z3="0.851989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.120473"
                                 y3="-1.215431"
                                 z3="0.428732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.030419"
                                 y3="-0.857663"
                                 z3="-0.282324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.287512"
                                 y3="-0.272694"
                                 z3="-1.244797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.939024"
                                 y3="-1.780638"
                                 z3="1.095338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.256554"
                                 y3="0.158473"
                                 z3="0.046052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.027222"
                                 y3="-1.666647"
                                 z3="0.842786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.230788"
                                 y3="-2.079233"
                                 z3="0.204135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.40788"
                                 y3="0.602637"
                                 z3="-0.644305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.389893"
                                 y3="-1.638166"
                                 z3="-0.460428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.464398"
                                 y3="-0.296227"
                                 z3="-0.901207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.602123"
                                 y3="1.170391"
                                 z3="-0.891073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.184314"
                                 y3="2.413099"
                                 z3="0.111914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.858904"
                                 y3="1.615704"
                                 z3="-0.648727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.465137"
                                 y3="2.581355"
                                 z3="-1.227071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.693226"
                                 y3="-0.319081"
                                 z3="-2.175586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.211269"
                                 y3="-0.863803"
                                 z3="-1.357089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.175927"
                                 y3="-2.52008"
                                 z3="1.8752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.152514"
                                 y3="-3.123223"
                                 z3="0.530321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.478628"
                                 y3="1.629429"
                                 z3="-1.009249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.217943"
                                 y3="-2.329847"
                                 z3="-0.643145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.34956"
                                 y3="0.05822"
                                 z3="-1.440346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.748329"
                                 y3="1.860527"
                                 z3="-0.869766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.574856"
                                 y3="2.894396"
                                 z3="0.88999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.189901"
                                 y3="2.870916"
                                 z3="0.083058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.053963"
                                 y3="2.670353"
                                 z3="-0.423541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.722421"
                                 y3="0.939687"
                                 z3="-0.659175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.783064"
                                 y3="2.24128"
                                 z3="-3.141009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H13NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2947999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO4S2/c1-2-7-16-14(19)12(22-15(16)21)8-10-5-3-4-6-11(10)20-9-13(17)18/h2-6,8,17H,1,7,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,11,12,20,9,13,8,22,10,14,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1/rA:35SS1OO1OO1NC3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;;s4s7s8;s7;s8s9;s3s9;s1s2s7;s9;s13;s15;s16s17;s11;s3;s19;s5s6s20;s11;s11;s12;s15;s16;s17;s18;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 3.092609 0.000000 4.656368 6.618206 0.000000 3.961339 5.115919 2.750625 0.000000 6.910386 8.063229 3.067055 3.265626 0.000000 6.300781 6.767502 3.336976 3.254147 2.326309 0.000000 2.642144 2.766660 4.235269 2.356306 5.367138 4.428741 0.000000 1.836523 4.289744 3.068195 2.462013 5.242019 5.053602 2.399004 0.000000 4.238834 6.857410 2.388319 3.207423 4.490454 5.355262 4.630244 2.577524 0.000000 2.724601 4.048528 3.034600 1.261157 4.383476 3.977154 1.433218 1.483037 3.249880 0.000000 4.093520 3.221948 5.013748 2.835463 5.347094 4.128205 1.492430 3.800341 5.738968 2.522501 0.000000 2.807624 5.602347 2.860029 3.106832 5.286769 5.589762 3.731558 1.373668 1.469573 2.574595 5.061001 0.000000 5.027151 7.310712 1.400829 3.033797 3.286596 4.320579 4.849163 3.269100 1.432681 3.456090 5.708666 2.568470 0.000000 1.836656 1.683701 5.040496 3.591917 6.634004 5.620663 1.390891 2.632082 5.183995 2.430545 2.523660 3.975913 5.646604 0.000000 5.213973 7.949664 3.682688 4.345496 5.366081 6.588389 5.815458 3.719665 1.424569 4.459457 6.917458 2.477011 2.445700 6.304030 0.000000 6.414642 8.646247 2.488944 4.006352 3.146511 4.803682 6.083561 4.631080 2.472690 4.686364 6.779017 3.847286 1.414011 6.983669 2.818446 0.000000 6.562429 9.197859 4.224563 5.088320 5.300644 6.928645 6.888316 4.963816 2.473778 5.479114 7.837238 3.788034 2.834708 7.530788 1.407021 2.453438 0.000000 7.066573 9.495337 3.752612 4.928577 4.298291 6.135018 6.988536 5.323034 2.847395 5.557989 7.759556 4.314850 2.445123 7.813062 2.433657 1.410739 1.414439 0.000000 4.878159 3.862721 5.037430 3.488460 5.216502 3.426061 2.502113 4.564733 6.338938 3.331252 1.518748 5.768571 6.018827 3.374250 7.645143 7.037285 8.482085 8.198770 0.000000 5.835627 7.357638 1.465565 3.436020 2.411755 2.470465 4.965108 4.351374 3.760718 3.969679 5.389933 4.314478 2.497474 5.908937 4.937368 2.965449 5.197698 4.373307 5.045819 0.000000 5.675051 3.983719 6.232702 4.836605 6.409677 4.412304 3.538651 5.685794 7.608413 4.572646 2.527967 6.942109 7.296299 4.043946 8.934375 8.328628 9.806292 9.520672 1.355188 6.142874 0.000000 6.218372 7.232547 2.466326 3.010351 1.392127 1.248034 4.694706 4.724594 4.460651 3.867309 4.714688 4.964387 3.271143 5.875917 5.605199 3.593700 5.813416 4.937687 4.318138 1.529185 5.441725 0.000000 4.664579 4.188114 4.935136 2.426447 4.758431 3.908482 2.083880 4.001404 5.545955 2.576711 1.105303 5.101797 5.446472 3.322357 6.622322 6.357506 7.406236 7.270223 2.166701 5.266192 3.280983 4.391750 0.000000 4.380765 2.762956 6.050505 3.804983 6.406910 5.176339 2.100566 4.464583 6.588153 3.357524 1.102427 5.777586 6.696759 2.624114 7.700578 7.791658 8.682374 8.706157 2.173977 6.481387 2.658790 5.809887 1.808622 0.000000 2.871972 5.910937 3.780032 4.169582 6.344351 6.639966 4.472545 2.101912 2.164843 3.505211 5.891300 1.100492 3.418799 4.411427 2.685006 4.591392 4.069706 4.844378 6.640904 5.238846 7.739128 6.012815 6.018605 6.497140 0.000000 5.095799 7.927929 4.548630 4.919352 6.355172 7.451817 6.063238 3.886567 2.171428 4.825980 7.262954 2.649777 3.436101 6.356759 1.096558 3.914970 2.172115 3.429609 8.128998 5.890648 9.382452 6.546192 7.025512 7.930485 2.465639 0.000000 7.138757 9.143796 2.777196 4.378891 2.603965 4.414875 6.521884 5.360703 3.464910 5.200534 7.032368 4.744200 2.184224 7.524642 3.909974 1.092012 3.436391 2.166002 7.096599 2.671146 8.345334 3.167765 6.576383 8.091459 5.553459 5.006429 0.000000 7.364139 10.048289 5.317164 6.057305 6.255626 7.980186 7.812838 5.859555 3.461960 6.429584 8.771353 4.651140 3.928938 8.404200 2.174736 3.446127 1.094292 2.184041 9.492455 6.271827 10.821749 6.859303 8.305309 9.569171 4.766146 2.504489 4.339944 0.000000 8.155243 10.530376 4.646744 5.815073 4.686045 6.723200 7.969308 6.398108 3.942416 6.548587 8.645621 5.409614 3.433091 8.852024 3.429609 2.167993 2.181496 1.095361 9.037215 5.030332 10.356889 5.501753 8.085131 9.605546 5.921122 4.339599 2.480913 2.521055 0.000000 5.143850 4.704351 4.300476 3.165620 4.312222 2.360922 2.899194 4.503458 5.903630 3.268770 2.232039 5.542228 5.365125 3.930849 7.240498 6.287450 7.960064 7.528347 1.098046 4.090808 2.136194 3.312646 2.541435 3.130439 6.490327 7.849711 6.232805 9.004004 8.315629 0.000000 5.791064 7.126400 2.041723 3.966287 3.325058 2.603324 5.014200 4.571730 4.415016 4.246078 5.431911 4.693690 3.320484 5.812083 5.679908 3.953763 6.076369 5.340131 4.857112 1.099313 5.790376 2.142891 5.514032 6.486942 5.536107 6.556327 3.693121 7.155521 6.022637 3.899895 0.000000 6.746123 8.435149 2.140413 4.325710 2.607636 3.250687 6.021465 5.198876 4.101529 4.940270 6.453490 4.922028 2.713514 6.955935 5.059850 2.675373 5.046500 4.021556 6.114594 1.105276 7.196994 2.185199 6.254797 7.549644 5.770854 6.087394 2.096483 6.061711 4.496161 5.129803 1.805564 0.000000 6.467585 4.880898 6.572793 5.531083 6.638211 4.447967 4.456607 6.428022 8.203549 5.353106 3.529354 7.618019 7.744270 4.951851 9.570248 8.713609 10.380323 9.981381 2.139232 6.266498 1.095920 5.577997 4.192786 3.751254 8.428306 10.090671 8.615781 11.426385 10.774527 2.484126 5.784390 7.264326 0.000000 5.795750 3.557282 7.054685 5.442690 7.332627 5.442454 3.796863 6.079282 8.206038 5.038588 2.782374 7.406304 8.048086 4.038931 9.487841 9.136532 10.437611 10.264373 2.145382 7.104119 1.096709 6.426776 3.613865 2.454229 8.122823 9.832935 9.233504 11.418479 11.134450 3.120500 6.773219 8.178349 1.870178 0.000000 7.250884 8.091977 3.875758 3.391473 0.995466 2.428761 5.413298 5.646482 5.145927 4.589580 5.146385 5.843525 4.082477 6.757277 5.987334 3.975970 5.936736 5.000787 5.043697 3.282077 6.199566 1.969743 4.424035 6.145508 6.927283 6.918876 3.490677 6.841248 5.339559 4.215952 4.088871 3.573547 6.452877 7.083430 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H13NO4S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.815824"
                                 y3="-2.515599"
                                 z3="0.667346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.58015"
                                 y3="-1.279022"
                                 z3="0.039964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.69221"
                                 y3="0.504882"
                                 z3="1.169494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.089553"
                                 y3="0.493946"
                                 z3="-1.065971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.293845"
                                 y3="2.872983"
                                 z3="-0.68441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.283019"
                                 y3="3.416916"
                                 z3="0.351172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.106922"
                                 y3="-0.197091"
                                 z3="-0.565824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.304316"
                                 y3="-1.599137"
                                 z3="0.169092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.27171"
                                 y3="-1.548902"
                                 z3="0.097011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.681731"
                                 y3="-0.341669"
                                 z3="-0.520639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.693751"
                                 y3="1.017127"
                                 z3="-1.205084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.947834"
                                 y3="-2.13317"
                                 z3="0.353192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.640917"
                                 y3="-0.202883"
                                 z3="0.420264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8993"
                                 y3="-1.201231"
                                 z3="-0.019547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.274969"
                                 y3="-2.397569"
                                 z3="-0.45311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.921969"
                                 y3="0.292477"
                                 z3="0.084182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.559869"
                                 y3="-1.918159"
                                 z3="-0.7676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.87188"
                                 y3="-0.562117"
                                 z3="-0.513751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.854156"
                                 y3="2.166437"
                                 z3="-0.225313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.883608"
                                 y3="1.921344"
                                 z3="1.493352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.060097"
                                 y3="2.669485"
                                 z3="0.134105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.37506"
                                 y3="2.812795"
                                 z3="0.35973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.994607"
                                 y3="1.297013"
                                 z3="-2.014132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.666173"
                                 y3="0.721607"
                                 z3="-1.632178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.978693"
                                 y3="-3.177317"
                                 z3="0.69944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.014472"
                                 y3="-3.441174"
                                 z3="-0.666343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.17782"
                                 y3="1.340293"
                                 z3="0.254808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.303659"
                                 y3="-2.585372"
                                 z3="-1.213782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.859624"
                                 y3="-0.166151"
                                 z3="-0.773342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.925181"
                                 y3="2.602519"
                                 z3="0.165255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.248255"
                                 y3="2.092574"
                                 z3="2.373975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.936861"
                                 y3="2.151006"
                                 z3="1.737376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.138722"
                                 y3="3.518444"
                                 z3="0.822675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.998136"
                                 y3="2.242449"
                                 z3="-0.240721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.891676"
                                 y3="3.338903"
                                 z3="-1.466798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                        </bondArray>
                        <formula concise="C15H13NO4S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">322.2947999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13NO4S2/c1-2-7-16-14(19)12(22-15(16)21)8-10-5-3-4-6-11(10)20-9-13(17)18/h2-6,8,17H,1,7,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,11,12,20,9,13,8,22,10,14,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1/rA:35SS1OO1OO1NC3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;;s4s7s8;s7;s8s9;s3s9;s1s2s7;s9;s13;s15;s16s17;s11;s3;s19;s5s6s20;s11;s11;s12;s15;s16;s17;s18;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3718117 0.1770248 0.1295449</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= 13861 NPrTT= 69877 LenC2= 11916 LenP2D= 37089.</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= 262 RedAO= T EigKep= 7.46D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 254 254 254 254 254 MxSgAt= 35 MxSgA2= 35.</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">-1729.37149788720</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.03564989713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.335847990077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.15887688786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.123226990734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.72875466797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569877780112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.75044593204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021691264068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.79473051882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044284586778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80052071624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005790197424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80173498303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001214266787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80199326531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258282275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205485402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061588711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80206567894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010824921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205084445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014834486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205032370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000520756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205122529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000901596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205152630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205164305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205165195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205165223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205165225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1729.80205165230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1729.80205165</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.723348409183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.182434150389e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.674330072807e+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">Keep J ints in memory in canonical form, NReq=602845547.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228124 IEndB=      228124 NGot=   939524096 MDV=   345774142</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774142 LenY=   345705057</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523480 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="9">Keep J ints in memory in canonical form, NReq=602628029.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.90D+03 3.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 6.10D+02 4.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.59D+00 3.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.39D-03 8.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.34D-06 9.00D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.36D-10 9.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.25D-14 1.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 536 with 108 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 247.94 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">405.536 -17.231 215.680 -20.305 0.492 122.614</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">940.531 -33.652 417.639 -63.149 -14.962 223.444</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">PT3670.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-20T10:53:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-88.12678 -88.05908 -18.82888 -18.81655 -18.78645 -18.76790 -14.07690 -10.05732 -10.03156 -10.01376 -9.98901 -9.98781 -9.96483 -9.94715 -9.94556 -9.93906 -9.92533 -9.92497 -9.92080 -9.91729 -9.90429 -9.89469 -7.72830 -7.66091 -5.75075 -5.74638 -5.73834 -5.68418 -5.67809 -5.67123 -1.03665 -0.99251 -0.98122 -0.95664 -0.90906 -0.80129 -0.78053 -0.73851 -0.72220 -0.71364 -0.70571 -0.67854 -0.65718 -0.63856 -0.60562 -0.59493 -0.56965 -0.56009 -0.54257 -0.51639 -0.50399 -0.48418 -0.47517 -0.45659 -0.45155 -0.44025 -0.43444 -0.42910 -0.42113 -0.41465 -0.41123 -0.40047 -0.39324 -0.38864 -0.37814 -0.37458 -0.36692 -0.35563 -0.35219 -0.34339 -0.33956 -0.33492 -0.33214 -0.32859 -0.31099 -0.30493 -0.29755 -0.29330 -0.28866 -0.25445 -0.24899 -0.23934 -0.23226 -0.22842 -0.21835 -0.19927 -0.19580</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.12183 -0.08293 -0.06699 -0.04769 -0.03985 -0.03276 -0.02402 0.01737 0.02220 0.02619 0.05087 0.07590 0.08078 0.09376 0.09609 0.10138 0.11335 0.11745 0.11903 0.12188 0.12698 0.13499 0.13903 0.14318 0.14573 0.16299 0.16788 0.17159 0.17973 0.19014 0.19858 0.20978 0.21043 0.21937 0.22786 0.23100 0.23779 0.24648 0.25435 0.26764 0.27211 0.27479 0.27867 0.28307 0.28812 0.29642 0.31055 0.31338 0.32467 0.32594 0.33184 0.33743 0.34265 0.34972 0.35070 0.35546 0.36029 0.36319 0.36531 0.36945 0.37731 0.38665 0.38880 0.39923 0.40130 0.40712 0.40929 0.41262 0.42363 0.42537 0.43814 0.45564 0.46379 0.46787 0.48236 0.48920 0.50096 0.50398 0.51190 0.52459 0.53140 0.54405 0.55574 0.56485 0.57404 0.58537 0.58673 0.58968 0.60868 0.61806 0.62265 0.62641 0.64490 0.65882 0.66341 0.67523 0.69737 0.70451 0.71595 0.74597 0.75052 0.75772 0.76748 0.79201 0.80930 0.83011 0.84628 0.86366 0.88143 0.89771 0.90069 0.91555 0.92203 0.92572 0.94127 0.95078 0.95553 0.96561 0.99758 1.00232 1.00949 1.02324 1.04019 1.04930 1.05116 1.09971 1.10199 1.12108 1.12845 1.15156 1.15881 1.19259 1.19760 1.22323 1.25213 1.27099 1.31944 1.36031 1.40385 1.46132 1.52866 1.64650 1.67689 1.73767 1.84906 5.08586 5.09303 5.12365 5.15892 5.18679 5.22284 7.36389 7.52844 22.26406 22.35814 22.38839 22.40928 22.44255 22.53031 22.54620 22.55865 22.56871 22.58598 22.64981 22.66670 22.69451 22.72170 22.76441 31.47712 41.44569 41.51461 41.54358 41.57942 191.60199 191.80273</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S S O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.274047 0.115438 -0.260464 -0.230621 -0.401964 -0.234462 -0.079073 -0.251448 0.273678 0.305543 -0.456560 -0.198981 0.278898 -0.501854 -0.360229 -0.331255 -0.265152 -0.232753 -0.019337 -0.389223 -0.561037 0.246325 0.248207 0.240963 0.226417 0.240192 0.249942 0.234695 0.231575 0.284370 0.264530 0.226482 0.218035 0.224110 0.390967</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S O O O O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.274047 0.115438 -0.260464 -0.230621 -0.010997 -0.234462 -0.079073 -0.251448 0.273678 0.305543 0.032610 0.027436 0.278898 -0.501854 -0.120037 -0.081313 -0.030456 -0.001177 0.265033 0.101789 -0.118892 0.246325</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">2.18994449e+00 4.31279334e-01 -1.95594755e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.05536063e+02 -1.72308935e+01 2.15679898e+02 -2.03053812e+01 4.92129183e-01 1.22614240e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.5498 -3.1411 -0.0016 0.0011 0.0017 2.2285 23.6166 40.1226 45.8782</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">23.3784 40.1086 45.8746 52.2782 65.1887 68.4383 75.7315 91.9741 97.9119 122.9740 141.9848 168.2787 177.7025 219.7412 236.3681 258.1487 270.3278 293.5969 307.8928 336.0466 377.9105 383.8910 395.6362 410.1288 439.6097 472.6229 481.0174 508.8666 519.7561 527.9320 535.9911 542.0804 571.7376 585.1662 600.2351 683.1155 700.2576 716.6531 736.3664 742.0962 752.9217 767.1809 829.2474 836.6540 845.5070 868.8102 905.2877 906.6792 936.4971 949.2008 957.7493 960.1670 976.2528 983.6955 987.0952 1021.9293 1043.2813 1051.1245 1106.4119 1122.8675 1134.0325 1176.4533 1198.3784 1202.8405 1231.0845 1235.0173 1259.7244 1269.6728 1301.3349 1327.9694 1335.3609 1346.5861 1349.9287 1365.0728 1387.9512 1427.5494 1431.3816 1442.3303 1465.1637 1479.6367 1573.1928 1596.5318 1601.4509 1612.4872 1659.4775 1664.0245 3017.3541 3019.3223 3085.9668 3089.7708 3092.5023 3126.8570 3128.4230 3128.8609 3141.5881 3166.8245 3186.4049 3201.9768 3517.6151</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.5752 6.3580 7.0541 5.4819 5.9182 4.8225 5.8983 7.6382 6.7846 4.8940 5.3360 4.0133 6.0765 6.3370 5.6561 6.9766 6.2565 5.0874 5.3667 4.0840 4.5162 3.8614 2.4234 13.3822 2.6870 3.2474 3.2052 4.5355 13.9016 4.8021 3.5033 5.1268 3.4085 1.8468 3.4544 2.6361 4.9124 3.7481 5.7180 6.8890 1.4019 3.3832 3.6437 4.8704 1.7685 1.6061 2.2048 2.9777 1.4856 2.9278 1.3461 2.5474 1.3555 4.1625 3.0173 1.1770 3.9035 2.7481 1.9886 1.9846 2.3041 1.1125 3.1825 2.3148 1.4411 2.0435 2.3143 1.5613 1.2216 2.1684 1.3990 1.7524 1.3263 1.9726 4.5468 1.1728 2.2460 1.1356 1.1156 2.3501 7.0016 8.8824 6.7555 8.6933 4.5266 9.0492 1.0596 1.0640 1.0877 1.0980 1.0642 1.0963 1.0879 1.1002 1.0897 1.0970 1.0948 1.1147 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0018 0.0060 0.0087 0.0088 0.0148 0.0133 0.0199 0.0381 0.0383 0.0436 0.0634 0.0670 0.1131 0.1803 0.1862 0.2739 0.2694 0.2584 0.2997 0.2717 0.3800 0.3353 0.2235 1.3262 0.3059 0.4274 0.4369 0.6920 2.2127 0.7886 0.5930 0.8876 0.6565 0.3726 0.7333 0.7248 1.4193 1.1342 1.8268 2.2353 0.4682 1.1732 1.4762 2.0087 0.7449 0.7143 1.0646 1.4422 0.7676 1.5542 0.7275 1.3837 0.7612 2.3732 1.7321 0.7242 2.5032 1.7889 1.4343 1.4743 1.7458 0.9072 2.6928 1.9732 1.2868 1.8364 2.1639 1.4829 1.2189 2.2531 1.4698 1.8722 1.4240 2.1657 5.1606 1.4081 2.7113 1.3919 1.4111 3.0314 10.2096 13.3394 10.2078 13.3177 7.3445 14.7631 5.6841 5.7148 6.1028 6.1761 5.9965 6.3154 6.2732 6.3460 6.3364 6.4819 6.5494 6.7336 7.7579</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.5137 0.7751 0.5281 2.4210 0.0936 0.4899 1.8792 1.5537 1.7130 1.2601 0.4223 0.7968 0.5335 1.1015 1.8582 4.2647 1.0120 10.4339 3.9138 4.7002 6.0720 3.0058 2.2459 1.6376 1.3658 22.5879 29.4465 3.2459 2.0589 32.9106 12.0685 9.8853 14.6411 72.4359 80.9864 36.1258 43.2604 13.4427 14.5186 16.5343 77.7571 9.0280 11.9703 10.3435 12.4210 20.1821 17.2881 2.7779 1.2498 7.9886 84.8531 47.0263 1.3187 45.5128 30.8263 22.9061 22.6844 42.9393 125.6355 48.6727 119.5632 13.3736 292.7818 112.0182 2.0765 23.3922 58.6390 65.1184 2.9565 26.1041 80.4471 130.2513 4.4066 73.6918 10.9095 12.0672 26.3731 53.1739 39.1748 43.6638 27.9150 103.0432 30.7632 89.4320 9.4301 234.3365 17.1628 43.0467 8.7845 1.2170 7.0852 5.2828 3.9151 3.1749 8.2444 31.5508 10.5107 16.3828 32.3384</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 16 8 8 8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">0.01 0.04 0.11 0.01 0.01 0.02 0.04 -0.03 0.05 0.03 -0.03 0.02 -0.04 0.07 0.12 -0.05 -0.08 0.18 0.02 -0.02 -0.01 0.01 0.00 0.06 0.00 -0.01 -0.02 0.02 -0.02 0.03 0.03 -0.06 -0.09 0.01 -0.01 0.05 0.01 -0.01 -0.01 0.01 0.01 0.03 -0.03 0.01 -0.09 -0.02 0.00 -0.08 -0.05 0.03 -0.16 -0.05 0.02 -0.15 -0.01 -0.01 -0.17 0.06 -0.04 0.08 -0.03 0.09 -0.34 -0.01 -0.02 0.13 0.06 -0.10 -0.08 0.05 -0.09 -0.11 0.02 0.00 0.08 -0.04 0.01 -0.10 -0.01 0.00 -0.07 -0.08 0.04 -0.22 -0.07 0.03 -0.21 -0.03 -0.04 -0.08 0.10 -0.07 0.13 0.07 -0.05 0.03 -0.06 0.13 -0.40 -0.01 0.12 -0.43 -0.08 0.08 0.15 0.01 -0.06 -0.04 -0.01 0.02 0.21 -0.12 -0.03 -0.10 -0.06 -0.07 -0.14 0.13 0.12 0.14 0.03 0.07 -0.03 -0.04 -0.05 -0.02 -0.01 -0.06 -0.10 -0.01 -0.01 -0.07 -0.03 -0.06 -0.09 -0.05 -0.07 -0.03 0.00 -0.04 -0.11 -0.05 0.00 -0.03 -0.01 -0.03 0.05 0.04 0.02 -0.02 -0.04 0.02 0.07 0.06 0.05 0.07 0.02 0.05 0.12 0.09 0.01 -0.09 -0.12 -0.06 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                  <atom elementType="H"
                        id="a23"
                        x3="-2.693226"
                        y3="-0.319081"
                        z3="-2.175586"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.211269"
                        y3="-0.863803"
                        z3="-1.357089"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.175927"
                        y3="-2.52008"
                        z3="1.8752"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.152514"
                        y3="-3.123223"
                        z3="0.530321"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.478628"
                        y3="1.629429"
                        z3="-1.009249"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.217943"
                        y3="-2.329847"
                        z3="-0.643145"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.34956"
                        y3="0.05822"
                        z3="-1.440346"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.748329"
                        y3="1.860527"
                        z3="-0.869766"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.574856"
                        y3="2.894396"
                        z3="0.88999"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.189901"
                        y3="2.870916"
                        z3="0.083058"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.053963"
                        y3="2.670353"
                        z3="-0.423541"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.722421"
                        y3="0.939687"
                        z3="-0.659175"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.783064"
                        y3="2.24128"
                        z3="-3.141009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">322.2947999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13NO4S2/c1-2-7-16-14(19)12(22-15(16)21)8-10-5-3-4-6-11(10)20-9-13(17)18/h2-6,8,17H,1,7,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,11,12,20,9,13,8,22,10,14,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,21.1/rA:35SS1OO1OO1NC3C3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;;;s1;;s4s7s8;s7;s8s9;s3s9;s1s2s7;s9;s13;s15;s16s17;s11;s3;s19;s5s6s20;s11;s11;s12;s15;s16;s17;s18;s19;s20;s20;s21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
