<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</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="0.89204"
                        y3="1.12497"
                        z3="-1.06902"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.04775"
                        y3="-1.77587"
                        z3="0.31387"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.94844"
                        y3="3.03407"
                        z3="0.1122"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.49099"
                        y3="2.28031"
                        z3="1.52622"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.29327"
                        y3="2.14662"
                        z3="0.62109"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.82967"
                        y3="-1.04218"
                        z3="-1.94767"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.50932"
                        y3="0.14865"
                        z3="-0.65281"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.51326"
                        y3="0.75498"
                        z3="0.11129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.17129"
                        y3="0.43617"
                        z3="-0.09756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67201"
                        y3="-1.16243"
                        z3="-1.09928"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.69825"
                        y3="0.10051"
                        z3="0.41839"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.84624"
                        y3="-1.22633"
                        z3="-0.05111"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.04785"
                        y3="-0.51589"
                        z3="-0.65959"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.84475"
                        y3="-1.86326"
                        z3="-0.79933"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.34017"
                        y3="0.87626"
                        z3="1.21885"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.11878"
                        y3="-1.00802"
                        z3="0.12771"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.39399"
                        y3="0.38292"
                        z3="1.98669"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.2763"
                        y3="-0.5583"
                        z3="1.43422"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.32933"
                        y3="-3.13674"
                        z3="-0.1012"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.11964"
                        y3="-1.64948"
                        z3="-1.67735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.49935"
                        y3="0.56446"
                        z3="0.99467"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.96412"
                        y3="-2.8859"
                        z3="-1.14641"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.6401"
                        y3="1.60684"
                        z3="1.64474"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.80525"
                        y3="-1.74199"
                        z3="-0.28364"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.53127"
                        y3="0.7242"
                        z3="3.00948"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.09918"
                        y3="-0.94189"
                        z3="2.03956"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.62372"
                        y3="-1.47949"
                        z3="-2.39445"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.28679"
                        y3="-0.47867"
                        z3="-2.59328"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.60493"
                        y3="-3.82682"
                        z3="0.34076"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.35341"
                        y3="-3.20451"
                        z3="-1.19252"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.33074"
                        y3="-3.29239"
                        z3="0.32438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C13H12N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.21569999999986</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/C13H12N2O3S/c1-18-9-6-7-13(11(8-9)15(16)17)19-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,10,11,12,13,8,9,7,6,5,3,4,2,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s1;s7;s8;s2s11;s6s9;s10s12;s9;s13;s15;s16s17;s2;s10;s11;s14;s15;s16;s17;s18;s6;s6;s19;s19;s19;/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-31652.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=000291715.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 9 12 19 5 5 8 13 27 28 8 10 11 13 15 14 20 12 21 14 16 22 17 23 18 24 18 25 26 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.7579 1.7478 1.3707 1.4504 1.2148 1.2169 1.4983 1.4085 1.0106 1.0144 1.3998 1.3945 1.3881 1.4109 1.3983 1.3987 1.0946 1.4152 1.0905 1.403 1.4174 1.0865 1.3941 1.0978 1.3907 1.0859 1.4034 1.0869 1.0912 1.0938 1.0937 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 12 3 3 4 13 13 27 1 1 8 5 5 7 1 1 13 7 7 14 8 8 12 2 2 11 6 6 9 10 10 12 9 9 17 13 13 18 15 15 18 16 16 17 2 2 2 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 19 4 8 8 27 28 28 8 10 10 7 11 11 13 15 15 14 20 20 12 21 21 11 14 14 9 16 16 12 22 22 17 23 23 18 24 24 18 25 25 17 26 26 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">103.4738 118.0449 125.9372 117.1801 116.8673 116.3778 117.2173 112.3018 117.414 122.6393 119.8895 118.8649 119.2079 121.9248 119.9507 119.1866 120.8224 120.0144 120.2021 119.7814 117.2527 122.9197 119.8275 112.285 125.8517 121.8631 121.3464 119.6893 118.8454 119.0374 119.6831 121.2795 119.8978 119.8453 120.2567 119.6792 120.1273 120.1891 119.7192 120.1746 120.1061 121.0306 119.5315 119.4379 110.3517 110.3638 101.4755 112.2522 110.9532 110.9474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">9 9 7 7 19 19 12 12 12 3 3 4 4 27 27 28 28 1 1 10 10 1 1 8 8 5 5 7 7 1 1 15 15 1 1 13 13 7 7 20 20 8 8 21 21 2 2 11 11 6 6 9 9 9 9 23 23 13 13 24 24 15 15 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 7 9 9 12 12 19 19 19 8 8 8 8 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 10 13 15 11 14 29 30 31 7 11 7 11 9 16 9 16 5 11 5 11 14 20 14 20 12 21 12 21 6 16 6 16 17 23 17 23 12 22 12 22 2 14 2 14 10 22 10 22 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">109.2756 -73.4809 96.7119 -85.5793 -179.8946 -0.0375 62.3879 -62.2582 -179.9344 109.0331 -71.5137 -72.3088 107.1444 161.3874 -22.6231 24.3848 -159.6258 -4.8804 175.6819 177.7968 -1.6409 -176.2912 4.2441 0.8864 -178.5783 -178.1951 1.8592 1.2407 -178.705 -7.1907 176.7868 175.1386 -0.8839 -177.007 3.1869 0.6813 -179.1249 0.1845 -179.7492 179.6515 -0.2822 179.7304 -0.1333 -0.3221 179.8142 179.5884 -0.479 -0.5672 179.3654 -175.3904 3.8435 0.6994 179.9333 -0.2852 179.8132 179.5202 -0.3814 -0.3231 179.7465 -179.5564 0.5132 0.1108 -179.9587 -179.9875 -0.0571</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10153 NPrTT= 51794 LenC2= 8929 LenP2D= 28633.</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= 222 RedAO= T EigKep= 4.91D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 12 out of a maximum of 157</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="87">0.00411 0.01012 0.01082 0.01176 0.01450 0.01640 0.01783 0.01858 0.01914 0.01981 0.02008 0.02029 0.02072 0.02076 0.02079 0.02088 0.02095 0.02104 0.02120 0.02128 0.02136 0.02150 0.02169 0.02748 0.03289 0.08833 0.09931 0.10622 0.15428 0.15775 0.15918 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16067 0.16076 0.16362 0.19735 0.22006 0.22239 0.22558 0.23503 0.24291 0.24555 0.24902 0.24974 0.25118 0.25178 0.25743 0.26260 0.27695 0.30048 0.30710 0.31645 0.33777 0.33825 0.34293 0.34385 0.34416 0.34676 0.34811 0.34897 0.35185 0.35301 0.35445 0.38980 0.40529 0.41209 0.41438 0.42888 0.43607 0.44348 0.44823 0.45076 0.45287 0.45673 0.45920 0.46068 0.46797 0.47807 0.51710 0.52802 0.79675 0.92390</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.14816059D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00267056 0.00000273 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000146 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">3.49669 3.51410 2.63746 2.77325 2.43826 2.43366 2.81391 2.63470 1.91957 1.92665 2.68379 2.66891 2.65788 2.70298 2.66405 2.66640 2.06872 2.67128 2.06521 2.68117 2.69762 2.06628 2.66945 2.06769 2.66015 2.07312 2.67640 2.06795 2.07163 2.09177 2.09173 2.07710 1.75303 2.05441 2.16954 2.04790 2.06481 2.10176 2.07387 2.08429 2.14780 2.08898 2.04284 2.13474 2.01335 2.13485 2.07462 2.09078 2.11731 2.12950 2.06779 2.08589 2.08197 2.10570 2.09544 2.01054 2.18169 2.09095 2.11780 2.11142 2.05395 2.08506 2.08148 2.11653 2.09875 2.07095 2.11347 2.10710 2.07890 2.09719 2.07884 2.09724 2.10709 2.11037 2.07985 2.09295 1.94092 1.94021 1.83159 1.91811 1.91547 1.91579 1.97412 -1.26099 1.78785 -1.38629 3.13831 -0.00261 1.07465 -1.06866 -3.13861 2.40797 -0.75702 -0.77785 2.34034 3.03495 -0.11399 0.12469 -3.02425 -0.15487 3.01174 3.07793 -0.03865 -3.05630 0.08634 -0.00269 3.13995 -3.06946 0.05908 0.04874 -3.10591 -0.03641 3.11229 3.13824 0.00376 -3.11807 0.02689 -0.00984 3.13512 0.03279 -3.12496 -3.10986 0.01558 3.12532 -0.01690 -0.00330 3.13766 3.11827 -0.00684 -0.02263 3.13545 -3.13074 0.00967 0.00377 -3.13901 0.00823 -3.13939 -3.13681 -0.00124 -0.00530 3.14157 3.13748 0.00117 -0.00074 3.13553 -3.13628 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">0.00000 -0.00003 0.00007 0.00010 0.00019 -0.00008 0.00008 0.00006 0.00001 0.00001 -0.00002 0.00004 0.00012 0.00009 0.00009 0.00004 -0.00002 0.00010 -0.00005 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00012 0.00002 0.00003 -0.00005 -0.00001 0.00002 0.00000 -0.00007 0.00007 0.00001 -0.00015 0.00015 0.00000 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00005 -0.00002 0.00007 -0.00006 -0.00001 0.00005 -0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">-0.00005 -0.00006 0.00004 0.00013 -0.00006 0.00000 0.00022 0.00016 0.00014 0.00012 -0.00002 0.00007 0.00011 0.00012 0.00014 0.00017 0.00002 0.00011 0.00001 0.00001 0.00008 0.00005 0.00007 0.00006 0.00010 0.00003 0.00008 0.00005 0.00003 0.00004 0.00004 0.00001 0.00016 0.00011 0.00016 0.00002 -0.00014 -0.00002 0.00008 -0.00014 -0.00001 0.00006 -0.00004 -0.00023 0.00029 -0.00007 0.00008 0.00003 -0.00012 0.00012 -0.00007 -0.00005 0.00015 -0.00005 -0.00010 0.00007 0.00002 -0.00009 0.00004 -0.00010 0.00006 -0.00006 0.00007 -0.00001 0.00009 0.00004 -0.00013 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00004 0.00020 -0.00004 -0.00011 -0.00011 -0.00104 -0.00089 -0.00052 -0.00072 0.00005 -0.00008 -0.00009 -0.00009 -0.00009 -0.00028 -0.00085 0.00057 0.00000 -0.00012 -0.00049 0.00032 -0.00006 -0.00043 0.00017 -0.00058 0.00002 0.00005 -0.00001 0.00019 0.00013 0.00034 0.00036 -0.00023 -0.00021 -0.00056 -0.00019 -0.00036 0.00001 0.00017 -0.00008 -0.00003 -0.00028 -0.00019 -0.00011 -0.00013 -0.00005 0.00011 0.00023 0.00009 0.00021 0.00011 0.00003 -0.00002 -0.00010 0.00035 0.00021 -0.00001 -0.00015 0.00005 -0.00010 0.00031 0.00016 0.00003 -0.00007 0.00017 0.00007 -0.00005 0.00005 0.00010 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">0.00008 -0.00015 -0.00002 0.00006 0.00023 -0.00019 0.00009 -0.00005 -0.00012 -0.00014 -0.00001 0.00005 0.00004 0.00011 0.00004 -0.00013 -0.00008 0.00007 -0.00010 -0.00007 -0.00004 -0.00001 -0.00006 -0.00007 -0.00007 -0.00002 -0.00008 -0.00004 -0.00004 -0.00008 -0.00008 0.00000 0.00014 0.00010 -0.00010 -0.00005 0.00011 0.00004 0.00008 0.00025 -0.00012 0.00020 -0.00002 -0.00016 -0.00002 0.00018 -0.00002 0.00004 -0.00002 -0.00012 -0.00001 0.00014 -0.00023 0.00026 -0.00002 0.00024 -0.00030 0.00006 0.00014 -0.00007 -0.00007 0.00015 0.00001 -0.00016 0.00001 -0.00011 0.00010 0.00007 -0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00009 -0.00003 0.00005 -0.00005 0.00007 0.00005 -0.00154 -0.00070 -0.00084 -0.00089 -0.00026 -0.00016 0.00018 0.00033 0.00026 -0.00005 -0.00004 -0.00088 -0.00087 0.00133 0.00115 -0.00046 -0.00065 0.00128 0.00126 0.00045 0.00044 -0.00088 -0.00080 -0.00011 -0.00003 -0.00029 -0.00014 -0.00028 -0.00013 -0.00040 -0.00021 -0.00035 -0.00016 0.00027 0.00030 0.00022 0.00025 -0.00039 0.00006 -0.00047 -0.00002 -0.00014 -0.00023 -0.00029 -0.00038 0.00045 0.00000 0.00055 0.00010 0.00027 0.00036 0.00009 0.00018 -0.00020 -0.00006 -0.00023 -0.00009 -0.00008 0.00011 -0.00017 0.00002 0.00013 -0.00006 -0.00001 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">0.00002 -0.00021 0.00003 0.00018 0.00017 -0.00019 0.00031 0.00011 0.00002 -0.00001 -0.00004 0.00011 0.00015 0.00023 0.00018 0.00004 -0.00006 0.00018 -0.00009 -0.00006 0.00004 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00029 0.00021 0.00007 -0.00004 -0.00003 0.00002 0.00015 0.00010 -0.00013 0.00027 -0.00006 -0.00039 0.00027 0.00011 0.00007 0.00006 -0.00014 -0.00001 -0.00008 0.00009 -0.00008 0.00021 -0.00012 0.00032 -0.00029 -0.00003 0.00018 -0.00017 -0.00001 0.00010 0.00008 -0.00017 0.00009 -0.00006 -0.00003 0.00007 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00025 -0.00009 -0.00004 -0.00006 -0.00258 -0.00160 -0.00136 -0.00161 -0.00021 -0.00024 0.00009 0.00024 0.00016 -0.00033 -0.00089 -0.00032 -0.00087 0.00121 0.00065 -0.00015 -0.00071 0.00085 0.00144 -0.00013 0.00046 -0.00083 -0.00081 0.00009 0.00011 0.00006 0.00022 -0.00051 -0.00034 -0.00095 -0.00041 -0.00070 -0.00016 0.00044 0.00022 0.00019 -0.00003 -0.00058 -0.00006 -0.00060 -0.00008 -0.00003 0.00000 -0.00020 -0.00017 0.00056 0.00003 0.00053 0.00000 0.00062 0.00058 0.00009 0.00004 -0.00015 -0.00016 0.00008 0.00007 -0.00005 0.00004 0.00000 0.00009 0.00008 -0.00001 0.00009 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">3.49672 3.51389 2.63749 2.77343 2.43843 2.43347 2.81422 2.63481 1.91959 1.92664 2.68375 2.66902 2.65803 2.70321 2.66423 2.66644 2.06865 2.67146 2.06512 2.68110 2.69766 2.06632 2.66945 2.06768 2.66018 2.07313 2.67640 2.06796 2.07162 2.09173 2.09170 2.07711 1.75332 2.05462 2.16961 2.04786 2.06478 2.10178 2.07403 2.08439 2.14767 2.08924 2.04278 2.13435 2.01362 2.13496 2.07469 2.09084 2.11717 2.12950 2.06771 2.08598 2.08189 2.10591 2.09531 2.01086 2.18140 2.09092 2.11798 2.11124 2.05394 2.08515 2.08157 2.11636 2.09885 2.07089 2.11345 2.10716 2.07885 2.09717 2.07883 2.09724 2.10710 2.11037 2.07986 2.09294 1.94086 1.94021 1.83185 1.91802 1.91544 1.91573 1.97154 -1.26258 1.78649 -1.38791 3.13811 -0.00285 1.07473 -1.06842 -3.13844 2.40764 -0.75791 -0.77817 2.33947 3.03616 -0.11334 0.12454 -3.02496 -0.15402 3.01318 3.07780 -0.03819 -3.05713 0.08553 -0.00260 3.14006 -3.06941 0.05931 0.04823 -3.10625 -0.03736 3.11188 3.13754 0.00361 -3.11763 0.02711 -0.00965 3.13508 0.03221 -3.12501 -3.11046 0.01550 3.12529 -0.01690 -0.00350 3.13749 3.11883 -0.00681 -0.02210 3.13544 -3.13012 0.01025 0.00385 -3.13897 0.00808 -3.13955 -3.13673 -0.00118 -0.00535 -3.14158 3.13748 0.00125 -0.00067 3.13552 -3.13619 0.00000</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">0.000192 0.000040 0.008365 0.002671</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">-5.148447e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 9 12 19 5 5 8 13 27 28 8 10 11 13 15 14 20 12 21 14 16 22 17 23 18 24 18 25 26 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8504 1.8596 1.3957 1.4675 1.2903 1.2878 1.4891 1.3942 1.0158 1.0195 1.4202 1.4123 1.4065 1.4304 1.4098 1.411 1.0947 1.4136 1.0929 1.4188 1.4275 1.0934 1.4126 1.0942 1.4077 1.097 1.4163 1.0943 1.0963 1.1069 1.1069 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">7 12 3 3 4 13 13 27 1 1 8 5 5 7 1 1 13 7 7 14 8 8 12 2 2 11 6 6 9 10 10 12 9 9 17 13 13 18 15 15 18 16 16 17 2 2 2 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">9 19 4 8 8 27 28 28 8 10 10 7 11 11 13 15 15 14 20 20 12 21 21 11 14 14 9 16 16 12 22 22 17 23 23 18 24 24 18 25 25 17 26 26 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">100.4412 117.7091 124.3057 117.3362 118.305 120.4221 118.8242 119.4211 123.0596 119.6895 117.046 122.3114 115.3566 122.3178 118.8672 119.7929 121.3129 122.0114 118.4756 119.5129 119.2884 120.6477 120.0597 115.1956 125.0018 119.8026 121.3408 120.9753 117.6826 119.4649 119.2603 121.2682 120.2497 118.6569 121.0931 120.7278 119.1119 120.1602 119.1088 120.1627 120.7275 120.9156 119.1665 119.9172 111.2068 111.1657 104.9426 109.8997 109.7484 109.7668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">9 9 7 7 19 19 12 12 12 3 3 4 4 27 27 28 28 1 1 10 10 1 1 8 8 5 5 7 7 1 1 15 15 1 1 13 13 7 7 20 20 8 8 21 21 2 2 11 11 6 6 9 9 9 9 23 23 13 13 24 24 15 15 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 9 9 12 12 19 19 19 8 8 8 8 13 13 13 13 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 10 13 15 11 14 29 30 31 7 11 7 11 9 16 9 16 5 11 5 11 14 20 14 20 12 21 12 21 6 16 6 16 17 23 17 23 12 22 12 22 2 14 2 14 10 22 10 22 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">113.1087 -72.2492 102.4361 -79.4287 179.8122 -0.1498 61.5726 -61.2296 -179.8289 137.9664 -43.374 -44.5677 134.0919 173.8898 -6.5311 7.1441 -173.2768 -8.8734 172.5599 176.3523 -2.2144 -175.113 4.9468 -0.1541 179.9058 -175.8672 3.3851 2.7923 -177.9554 -2.0862 178.3213 179.808 0.2156 -178.6524 1.5405 -0.564 179.6289 1.8787 -179.0468 -178.1818 0.8927 179.0675 -0.9684 -0.1892 179.7749 178.6636 -0.3918 -1.2967 179.6478 -179.3783 0.5542 0.2158 -179.8518 0.4714 -179.8737 -179.7262 -0.0713 -0.3039 -180.0014 179.7644 0.0668 -0.0426 179.6527 -179.6955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="0.892042"
                                 y3="1.124966"
                                 z3="-1.069018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.047754"
                                 y3="-1.77587"
                                 z3="0.313867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.948443"
                                 y3="3.034069"
                                 z3="0.1122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.49099"
                                 y3="2.280311"
                                 z3="1.526219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.293266"
                                 y3="2.146621"
                                 z3="0.621089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.829674"
                                 y3="-1.042176"
                                 z3="-1.94767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.509316"
                                 y3="0.148649"
                                 z3="-0.652813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.513259"
                                 y3="0.754978"
                                 z3="0.111286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.171291"
                                 y3="0.436165"
                                 z3="-0.097555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.672007"
                                 y3="-1.162426"
                                 z3="-1.099284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.698247"
                                 y3="0.100507"
                                 z3="0.418389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.846237"
                                 y3="-1.226327"
                                 z3="-0.051105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.047845"
                                 y3="-0.515894"
                                 z3="-0.659585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.844746"
                                 y3="-1.863255"
                                 z3="-0.799329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.34017"
                                 y3="0.876258"
                                 z3="1.218854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.118781"
                                 y3="-1.008017"
                                 z3="0.12771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.393993"
                                 y3="0.382918"
                                 z3="1.986691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.276304"
                                 y3="-0.558295"
                                 z3="1.434223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.329333"
                                 y3="-3.136739"
                                 z3="-0.101197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.119636"
                                 y3="-1.649484"
                                 z3="-1.677348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.499345"
                                 y3="0.564455"
                                 z3="0.994674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.964116"
                                 y3="-2.885895"
                                 z3="-1.146409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.640096"
                                 y3="1.606844"
                                 z3="1.644738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.80525"
                                 y3="-1.741989"
                                 z3="-0.283643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.531273"
                                 y3="0.724199"
                                 z3="3.009476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.099176"
                                 y3="-0.941891"
                                 z3="2.039555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.62372"
                                 y3="-1.479486"
                                 z3="-2.394454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.286791"
                                 y3="-0.478666"
                                 z3="-2.59328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.604933"
                                 y3="-3.826823"
                                 z3="0.340761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.353411"
                                 y3="-3.204512"
                                 z3="-1.192517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.330737"
                                 y3="-3.292394"
                                 z3="0.324377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.21569999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O3S/c1-18-9-6-7-13(11(8-9)15(16)17)19-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,10,11,12,13,8,9,7,6,5,3,4,2,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s1;s7;s8;s2s11;s6s9;s10s12;s9;s13;s15;s16s17;s2;s10;s11;s14;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5276294 0.2283461 0.1900555</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.279929"
                                 y3="0.430423"
                                 z3="-0.129261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.674872"
                                 y3="-1.083254"
                                 z3="-1.020208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.787372"
                                 y3="0.175432"
                                 z3="0.351111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.908208"
                                 y3="-1.17983"
                                 z3="-0.032128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.158736"
                                 y3="-0.536406"
                                 z3="-0.711377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.838615"
                                 y3="-1.818758"
                                 z3="-0.71093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.41446"
                                 y3="0.825969"
                                 z3="1.217161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.176895"
                                 y3="-1.09279"
                                 z3="0.120246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.423243"
                                 y3="0.259706"
                                 z3="2.027825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.300295"
                                 y3="-0.700252"
                                 z3="1.466458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.304358"
                                 y3="-3.193721"
                                 z3="-0.069479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.138598"
                                 y3="-1.567098"
                                 z3="-1.570269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.610069"
                                 y3="0.672775"
                                 z3="0.87089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.90415"
                                 y3="-2.867498"
                                 z3="-1.013311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.722195"
                                 y3="1.573504"
                                 z3="1.616131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.865475"
                                 y3="-1.834618"
                                 z3="-0.302915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.525078"
                                 y3="0.566272"
                                 z3="3.073369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.0915"
                                 y3="-1.143994"
                                 z3="2.081983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.709664"
                                 y3="-1.547388"
                                 z3="-2.467613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.355232"
                                 y3="-0.439969"
                                 z3="-2.634668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.554286"
                                 y3="-3.842242"
                                 z3="0.422534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.252952"
                                 y3="-3.324203"
                                 z3="-1.167457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.310841"
                                 y3="-3.452052"
                                 z3="0.288845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.21569999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O3S/c1-18-9-6-7-13(11(8-9)15(16)17)19-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,10,11,12,13,8,9,7,6,5,3,4,2,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s1;s7;s8;s2s11;s6s9;s10s12;s9;s13;s15;s16s17;s2;s10;s11;s14;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.095545 0.000000 4.300408 5.029139 0.000000 3.123772 5.810935 2.279555 0.000000 3.245956 4.813682 1.290270 1.287837 0.000000 3.084935 7.566740 7.280769 5.935666 6.149309 0.000000 1.850371 4.250501 3.587150 2.993344 2.548537 3.995320 0.000000 2.882351 3.669470 2.376266 2.386294 1.489058 5.387171 1.420202 0.000000 1.859582 6.785689 5.521646 3.747507 4.282615 2.462578 2.851155 3.904356 0.000000 2.829718 3.756667 4.736749 4.330770 3.807322 3.840119 1.412326 2.415725 3.437419 0.000000 4.194702 2.371903 2.831005 3.493928 2.447307 6.381142 2.476081 1.406490 5.096402 2.815575 0.000000 4.703704 1.395685 4.218193 4.698028 3.758198 6.268063 2.858084 2.433452 5.433149 2.444058 1.413581 0.000000 2.841167 7.453573 6.834609 5.165592 5.608162 1.394223 3.766717 5.017487 1.430356 3.884709 6.082088 6.138662 0.000000 4.161058 2.496533 5.009398 5.036013 4.292207 5.118774 2.469473 2.806892 4.728589 1.410999 2.450483 1.418813 5.159257 0.000000 2.837354 7.094795 5.492545 3.383970 4.237163 3.752153 3.517744 4.170427 1.409755 4.265551 5.313407 5.823637 2.475736 5.366634 0.000000 4.160949 8.326301 7.899841 6.034406 6.630324 2.455675 4.949241 6.095411 2.445591 4.984011 7.082563 7.087276 1.427519 6.115901 2.826842 0.000000 4.159925 8.001814 6.776054 4.614847 5.524974 4.258983 4.761422 5.420566 2.447311 5.280965 6.433522 6.811970 2.864783 6.285534 1.412612 2.456846 0.000000 4.671130 8.567410 7.869745 5.806275 6.590815 3.740396 5.349317 6.257574 2.811872 5.575166 7.228128 7.378229 2.464339 6.608955 2.438826 1.407693 1.416288 0.000000 6.964878 1.467540 6.449073 7.097836 6.155104 7.919036 5.160393 4.883036 7.516038 4.304780 3.718782 2.450793 7.948026 2.895146 7.934473 8.739654 8.720129 9.089364 0.000000 2.924827 4.657376 5.683281 5.061568 4.699771 2.991830 2.160413 3.408360 3.263723 1.094717 3.910168 3.434950 3.304732 2.170522 4.321584 4.403482 5.203113 5.224256 4.963681 0.000000 5.054924 2.574749 2.577269 3.732043 2.633512 7.420440 3.463213 2.177077 5.979224 3.908360 1.092864 2.177200 7.055665 3.442084 6.036417 8.019819 7.139790 8.050699 4.039323 5.002879 0.000000 4.994100 2.794727 6.082789 6.101105 5.385181 5.393707 3.447718 3.900032 5.400402 2.166726 3.449805 2.195240 5.581932 1.093429 6.104679 6.435344 6.885421 7.024339 2.599662 2.484766 4.358201 0.000000 2.932419 6.864580 4.671084 2.450113 3.471596 4.620235 3.438670 3.727422 2.159652 4.444612 4.887849 5.633670 3.454369 5.440774 1.094174 3.920759 2.188406 3.440780 7.866833 4.745978 5.458913 6.307681 0.000000 5.023569 9.004530 8.902881 7.100891 7.641357 2.689293 5.791626 7.012155 3.441746 5.636887 7.939403 7.805909 2.182923 6.716513 3.923879 1.097049 3.449431 2.176441 9.272944 4.901134 8.916260 6.884717 5.017793 0.000000 5.015810 8.462715 7.066579 4.854369 5.873655 5.353294 5.499637 5.943406 3.438851 6.092445 6.885526 7.353921 3.959092 6.984160 2.178629 3.449389 1.094311 2.187969 9.236618 6.130489 7.468105 7.613689 2.527538 4.354335 0.000000 5.767311 9.401458 8.861896 6.761284 7.586504 4.618059 6.395178 7.266149 3.908109 6.548153 8.173947 8.274422 3.450739 7.502143 3.434416 2.165071 2.180914 1.096259 9.854557 6.168403 8.971326 7.841583 4.353622 2.493148 2.522208 0.000000 4.089728 8.308376 8.288073 6.940946 7.159849 1.015795 4.952615 6.356405 3.379906 4.640534 7.288675 7.061367 2.099993 5.826060 4.570332 2.668704 4.853513 4.067358 8.525609 3.682136 8.345851 5.947486 5.510623 2.470692 5.933306 4.771899 0.000000 2.590881 7.236800 6.758263 5.654608 5.724404 1.019541 3.570413 4.962392 2.653360 3.493111 5.978292 5.918143 2.086616 4.815618 4.054960 3.366629 4.834153 4.546455 7.649411 2.704964 7.007993 5.163722 4.745957 3.699113 5.912931 5.498146 1.757490 0.000000 6.974346 2.134051 6.908578 7.219840 6.430915 7.603875 5.218276 5.112083 7.252462 4.240819 4.090839 2.777152 7.568287 2.884919 7.619026 8.211092 8.251597 8.523867 1.106916 4.773357 4.537568 2.394729 7.654818 8.686150 8.750961 9.207819 8.147654 7.472908 0.000000 6.918772 2.133528 6.738968 7.450603 6.458223 7.709887 5.207273 5.114355 7.606155 4.224476 4.086737 2.774102 7.931767 2.881633 8.207601 8.814744 9.054181 9.326342 1.106898 4.747145 4.532548 2.397752 8.212081 9.279656 9.675648 10.130693 8.261400 7.357963 1.812338 0.000000 7.963732 2.047844 7.007257 7.838901 6.857705 9.014045 6.136174 5.701216 8.536288 5.368150 4.419323 3.322448 9.013055 3.965294 8.879387 9.778122 9.648078 10.066434 1.099154 6.058526 4.499512 3.693624 8.745370 10.321031 10.098216 10.805145 9.622645 8.740037 1.804329 1.804519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4970641 0.2167151 0.1795460</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= 214 215 215 215 215 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10153 NPrTT= 51794 LenC2= 8849 LenP2D= 28250.</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= 222 RedAO= T EigKep= 5.04D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 213 213 213 213 214 MxSgAt= 31 MxSgA2= 31.</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">-1234.13132848604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.81774912666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.313579359377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1231.70628425477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.111464871897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.31240848514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.606124230373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.42569427249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113285787348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.45568078652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029986514034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.52009186133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064411074804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54492811207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024836250745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54862599168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003697879611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54904073219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414740508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54906744822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026716030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54907194303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004494807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54931954825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247605219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54931818376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001364487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54931975247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001568707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54931960099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000151474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54932025391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000652914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54932034502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54932034586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54932034592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54932034592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1234.54932035</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.230922104314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.947661471637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.958049468668e+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=312081681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169128 IEndB=      169128 NGot=   402653184 MDV=    96116176</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116176 LenY=    96066451</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=  24753 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">5.71289588e-03 -2.59337947e+00 -8.65054848e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002020116 0.038817650 -0.043200114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010095409 -0.001096554 0.004324553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054077194 0.070691263 -0.041720799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061996006 0.010154414 0.072678937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014144555 -0.072659835 -0.025235138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004401309 0.004940320 0.000166007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006754897 -0.005886976 0.005347711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006428166 -0.002428311 0.001661520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018146074 -0.010288666 0.017095971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987850 -0.006906977 -0.003915566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000444563 0.001113117 -0.001269794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002836997 0.013059498 0.007094421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002804675 -0.012218906 -0.009356666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000864105 -0.007028994 -0.001214775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003702282 0.008334953 0.007541281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002051711 -0.000630370 -0.004606103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003296272 0.001306652 0.010921491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008381951 -0.001936191 0.008512340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011590607 0.004652582 0.007641189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000601113 0.001946779 0.000036182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430910 0.000007252 0.000735877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912605 -0.004421702 -0.001341811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001873434 -0.002030630 -0.002523354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003899186 -0.004950670 -0.003562424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000482789 0.001645898 0.005037268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002930790 -0.001362727 0.001553605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007796580 -0.008430298 -0.001312018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009582502 0.005443930 -0.001333564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004018058 -0.007723342 0.000762511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068979 -0.004317668 -0.007626713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539847 -0.007795492 -0.002892027</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072678937</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018347382</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">-1234.57973786628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57982715854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089292257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57975987656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067281982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57982437224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064495680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57983021853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005846297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997737994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147161407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997765377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997753811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000115662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997769441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997769698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997770226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997770232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997770235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1234.57997770</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.229565118990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.872301460619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.921274731483e+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=312081681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169128 IEndB=      169128 NGot=   402653184 MDV=    96116176</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116176 LenY=    96066451</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=  24753 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="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-88.097783 -18.816118 -18.804292 -18.802251 -14.212051 -14.010913 -9.994767 -9.982988 -9.969207 -9.961569 -9.958899 -9.937731 -9.937018 -9.936913 -9.930280 -9.906483 -9.903636 -9.902759 -9.894888 -7.698765 -5.722394 -5.717241 -5.707326 -1.111989 -0.993464 -0.956313 -0.847686 -0.822071 -0.765410 -0.744081 -0.735683 -0.700137 -0.666600 -0.659910 -0.646873 -0.624140 -0.577023 -0.554097 -0.543700 -0.532010 -0.502118 -0.479470 -0.476940 -0.472132 -0.466940 -0.453845 -0.444169 -0.434933 -0.433093 -0.417761 -0.406993 -0.394650 -0.389511 -0.381996 -0.375553 -0.363811 -0.360672 -0.350583 -0.327196 -0.315980 -0.309990 -0.304017 -0.288027 -0.273582 -0.271470 -0.267132 -0.257323 -0.235387 -0.227665 -0.222615 -0.204577 -0.177069 -0.133705 -0.066625 -0.056504 -0.046116 -0.020479 0.010878 0.021536 0.023280 0.058659 0.071768 0.076232 0.078406 0.095345 0.108574 0.112462 0.119643 0.132378 0.137931 0.141335 0.143173 0.147852 0.151858 0.154946 0.178252 0.183960 0.201464 0.203428 0.213175 0.214884 0.217643 0.226438 0.229866 0.249520 0.253776 0.262947 0.270708 0.276596 0.283397 0.288112 0.297544 0.314383 0.315693 0.321160 0.330927 0.333684 0.342340 0.352034 0.366372 0.367489 0.368444 0.369919 0.380688 0.383541 0.387264 0.393475 0.395840 0.401156 0.405246 0.412337 0.419775 0.428574 0.442575 0.453705 0.459766 0.463790 0.477273 0.487547 0.495646 0.505380 0.507551 0.530339 0.534994 0.543127 0.573476 0.589977 0.593021 0.605959 0.619076 0.623290 0.633105 0.646700 0.649222 0.655434 0.685037 0.697408 0.713695 0.720619 0.731369 0.746128 0.756553 0.770640 0.783106 0.791159 0.798876 0.838351 0.850122 0.865722 0.885296 0.906166 0.915300 0.928681 0.950156 0.955020 0.980515 0.997835 1.016203 1.030020 1.034620 1.050656 1.061070 1.083552 1.116414 1.127657 1.137702 1.156883 1.211786 1.229393 1.235156 1.311589 1.330348 1.377195 1.421043 1.449750 1.497272 1.577478 1.704161 1.767314 5.146491 5.210784 5.246323 7.531561 22.235899 22.306324 22.493574 22.513139 22.542917 22.557577 22.579778 22.640936 22.658660 22.661803 22.678172 22.759740 22.785680 31.326453 31.498877 41.455429 41.527494 41.541182 191.794701</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">121.096030 29.116321 29.116527 29.116819 22.047080 22.046710 15.956790 15.954193 15.958240 15.955474 15.957130 15.954520 15.952935 15.954453 15.955559 15.956286 15.955191 15.954914 15.956019 18.392956 17.452780 17.460829 17.473134 2.502942 2.540505 2.829410 1.829205 1.629513 1.629304 1.840821 1.776772 1.754804 1.681082 1.701890 1.928381 1.978188 1.536656 1.455074 1.809989 1.804035 1.993354 1.555959 1.298021 1.421464 1.776961 2.018975 1.690063 2.013219 1.193641 1.415837 1.295438 1.447519 1.445179 1.366043 1.266582 1.314003 1.449940 1.169865 1.499335 1.491389 1.445889 2.113410 1.763462 1.229423 2.404270 1.437039 2.360810 2.295366 1.395202 1.882955 1.867961 1.494527 2.630933 1.505469 1.866450 1.536606 1.558806 2.254321 2.161014 2.004290 1.398232 2.422918 1.641129 2.082227 1.686942 1.413255 1.751809 1.557095 1.395535 1.629468 1.515220 1.386891 1.389058 1.221350 1.613645 1.579015 2.006546 1.290997 1.665958 1.320492 1.988084 1.318934 1.441527 2.155370 1.515260 1.395371 1.369338 1.395959 2.185382 1.352697 1.551306 1.333492 2.016203 1.474319 1.404230 1.747097 1.536705 1.450901 1.477444 2.097812 1.723902 1.861833 2.034699 1.826652 1.849873 2.049287 1.661856 2.237030 1.870930 1.932146 1.840182 1.975062 2.006918 2.234330 2.179169 1.976799 2.130232 1.966924 2.100668 2.219967 1.813612 2.039634 2.307524 2.444751 2.005028 2.954882 2.665046 2.349881 2.575947 2.665866 2.165519 2.279385 2.294832 2.448723 2.030566 2.577556 2.361343 2.709426 2.639506 2.454055 2.439022 2.555891 2.680534 2.427115 2.465935 2.593650 2.784232 2.826122 2.526460 2.802227 2.930392 2.856860 2.835570 2.958606 2.766522 2.992252 2.975783 2.955354 2.555630 2.839644 2.865782 2.910221 2.872483 3.000087 3.066486 2.853008 3.029220 2.762808 2.686308 2.660479 3.329753 3.102894 2.993510 3.224361 3.210462 3.266021 4.832381 5.301736 5.380494 13.884626 13.841329 13.860183 29.814346 57.409984 57.407138 57.390973 57.406997 57.406142 57.407969 57.406522 57.397783 57.392847 57.396816 57.397507 57.384048 57.382618 80.067416 80.071285 105.851337 105.841238 105.840530 495.363931</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.229565118990D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4420.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T21:18:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.277872 -0.253108 -0.141850 -0.154802 -0.008929 -0.659226 -0.438345 0.464826 -0.353046 -0.149423 -0.476267 0.371316 0.394253 -0.380420 -0.183211 -0.383424 -0.272834 -0.200799 -0.539094 0.269852 0.286838 0.254760 0.287970 0.228529 0.234528 0.226360 0.290992 0.300990 0.227995 0.227398 0.250301</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-14.01091 -9.99477 -9.98299 -9.96921 -9.96157 -9.95890 -9.93773 -9.93702 -9.93691 -9.93028 -9.90648 -9.90364 -9.90276 -9.89489 -7.69877 -5.72239 -5.71724 -5.70733 -1.11199 -0.99346 -0.95631 -0.84769 -0.82207 -0.76541 -0.74408 -0.73568 -0.70014 -0.66660 -0.65991 -0.64687 -0.62414 -0.57702 -0.55410 -0.54370 -0.53201 -0.50212 -0.47947 -0.47694 -0.47213 -0.46694 -0.45384 -0.44417 -0.43493 -0.43309 -0.41776 -0.40699 -0.39465 -0.38951 -0.38200 -0.37555 -0.36381 -0.36067 -0.35058 -0.32720 -0.31598 -0.30999 -0.30402 -0.28803 -0.27358 -0.27147 -0.26713 -0.25732 -0.23539 -0.22767 -0.22261 -0.20458 -0.17707</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">16  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">17  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">18  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">19  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">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">0.74104 1.22734 0.97824 1.00695 1.07169 0.89681 1.78796 1.80388 1.80336 0.21243 0.21013 0.21018 0.56736 0.76836 0.76215 0.26381 0.73768 0.71987 1.13233 0.85935 0.94641 0.90110 1.11594 1.03842 1.27488 0.32454 0.21281 0.45230 1.13278 0.85881 0.99318 0.92988 0.99365 1.17197 1.11516 0.25810 0.35305 0.38074 1.13277 0.85880 0.99265 0.93144 0.97952 1.30176 1.00060 0.23790 0.42241 0.32057 1.15967 0.83050 0.89295 0.66250 0.94384 0.99697 0.96562 0.09149 0.18911 0.27092 1.15904 0.83137 0.81139 0.76398 1.07973 1.11180 0.96140 0.36108 0.39995 0.21135 1.17440 0.81396 0.73411 0.63718 0.84223 0.89624 0.83418 0.05197 0.17248 0.21211 1.17439 0.81387 0.76479 0.39487 0.93869 0.78099 0.84805 -0.24213 -0.01791 0.10497 1.17437 0.81403 0.72984 0.62299 0.82979 0.86113 0.89106 0.10799 0.17505 0.14708 1.17441 0.81399 0.75686 0.53719 0.90631 0.89667 0.80074 0.06481 -0.05493 0.22476 1.17431 0.81402 0.75050 0.57670 0.90739 0.90370 0.82583 0.15434 0.14224 0.22368 1.17446 0.81403 0.77739 0.31171 0.79765 0.90470 0.83040 0.00252 -0.10971 0.13292 1.17444 0.81400 0.76797 0.33606 0.87978 0.83911 0.83480 -0.10133 -0.00399 -0.00428 1.17433 0.81411 0.74961 0.53352 0.88508 0.93196 0.81622 0.06284 0.16578 0.23032 1.17443 0.81403 0.75914 0.53030 0.86553 0.84352 0.89284 0.11579 0.21307 -0.02044 1.17432 0.81416 0.74572 0.52611 0.86407 0.86237 0.90534 0.17344 0.22088 0.10343 1.17437 0.81420 0.74978 0.51974 0.85468 0.84160 0.92201 0.08644 0.13863 0.16744 1.17444 0.81415 0.75811 0.52116 0.86258 0.82855 0.90581 0.16047 0.13921 0.03210 1.17435 0.81431 0.74897 0.69110 0.97508 0.70618 0.95400 0.22359 0.06468 0.18330 0.51175 0.23178 0.50362 0.20058 0.51392 0.23451 0.51066 0.20608 0.51481 0.26763 0.51511 0.25441 0.51614 0.26132 0.49581 0.20158 0.48659 0.19939 0.51128 0.26253 0.51131 0.26325 0.51210 0.23438</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.230761 -0.258074 -0.187323 -0.178405 -0.003558 -0.691083 -0.368853 0.439420 -0.353323 -0.120821 -0.472689 0.363911 0.463450 -0.363761 -0.188211 -0.389838 -0.268893 -0.196580 -0.535559 0.256473 0.295793 0.251571 0.283252 0.217552 0.230475 0.222542 0.302610 0.314019 0.226186 0.225440 0.253517</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.03331563e-01 -3.04124164e+00 -9.99370488e-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">0.2626 -7.7301 -2.5401</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.1410</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.8763 -116.7253 -109.9819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4199 -2.1305 4.3971</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9849 -5.8641 0.8792 9.4199 -2.1305 4.3971</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.2841 -88.0070 0.2657 -33.0216 -98.5986 -11.0052 20.9692 -7.6451 -19.2415 8.1938</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5144.3393 -1891.2956 -810.0814 -140.6011 -65.7842 56.8603 -160.2178 -76.9654 -104.8182 -1030.6487 -931.6040 -459.2447 10.4295 -15.1474 -96.3507</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">-1234.5799777</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.978E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.873E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.7061274,-4.3598242,0.6536968,7.0034683,-1.583958,3.2691129</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H12N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1033316 -3.0412416 -0.9993705</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="0.97169742"
                        y3="1.21139658"
                        z3="-1.1954017">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027186 0.000028520 0.000076184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000054126 -0.000029480 -0.000006174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000153514 0.000112429 -0.000022912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000056934 -0.000049784 -0.000047030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000295210 0.000010606 0.000082916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013221 -0.000002982 -0.000045835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009760 0.000047171 -0.000070241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004088 -0.000010826 -0.000055627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000083538 0.000042207 -0.000057491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000034677 -0.000065740 0.000007234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000051521 0.000046594 0.000080256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011318 -0.000001561 -0.000001495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000053528 0.000020097 -0.000032779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000050169 0.000027760 0.000010741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000018678 0.000004263 0.000068439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007908 -0.000013239 -0.000004389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016657 -0.000007107 0.000020173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001591 -0.000002320 0.000020473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000058621 -0.000051275 0.000001129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010903 0.000025243 0.000002777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015338 -0.000050517 -0.000022101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000021725 -0.000010226 0.000002514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003056 0.000013072 0.000006062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004404 -0.000000320 -0.000001269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006754 0.000001851 0.000003433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000001 0.000002404 -0.000003621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001955 -0.000021295 -0.000000832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000025458 -0.000024844 -0.000005156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011305 0.000004435 -0.000010495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002780 -0.000009848 0.000017701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000359 -0.000035287 -0.000012584</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.11829932"
                        y3="-1.78735819"
                        z3="0.30628627"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.57380915"
                        y3="2.9963091"
                        z3="0.45897952"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.44890291"
                        y3="2.62931196"
                        z3="1.19820684"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.52484414"
                        y3="2.25759075"
                        z3="0.59596306"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.02373649"
                        y3="-0.93093833"
                        z3="-2.041782"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.52035165"
                        y3="0.26822447"
                        z3="-0.64034422"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.59490247"
                        y3="0.86625717"
                        z3="0.07005813"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.27992885"
                        y3="0.4304228"
                        z3="-0.12926124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67487156"
                        y3="-1.08325358"
                        z3="-1.02020819"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.78737175"
                        y3="0.17543216"
                        z3="0.35111148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.90820761"
                        y3="-1.17983033"
                        z3="-0.03212751"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15873561"
                        y3="-0.5364063"
                        z3="-0.71137697"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.83861484"
                        y3="-1.81875779"
                        z3="-0.7109301"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.41446028"
                        y3="0.82596909"
                        z3="1.21716096"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.17689525"
                        y3="-1.09279028"
                        z3="0.12024642"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.42324295"
                        y3="0.259706"
                        z3="2.02782464"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.30029454"
                        y3="-0.70025218"
                        z3="1.46645779"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.30435778"
                        y3="-3.19372114"
                        z3="-0.069479"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.13859813"
                        y3="-1.56709797"
                        z3="-1.57026915"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.61006915"
                        y3="0.67277546"
                        z3="0.87089035"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.90414964"
                        y3="-2.86749828"
                        z3="-1.01331149"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.72219488"
                        y3="1.57350423"
                        z3="1.61613093"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.86547501"
                        y3="-1.83461793"
                        z3="-0.30291507"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.52507828"
                        y3="0.56627181"
                        z3="3.0733693"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.09149953"
                        y3="-1.14399398"
                        z3="2.08198257"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.7096637"
                        y3="-1.54738813"
                        z3="-2.46761321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.35523204"
                        y3="-0.43996901"
                        z3="-2.63466846"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.55428611"
                        y3="-3.84224208"
                        z3="0.42253359"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.2529523"
                        y3="-3.32420264"
                        z3="-1.16745653"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.31084058"
                        y3="-3.45205242"
                        z3="0.288845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.21569999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12N2O3S/c1-18-9-6-7-13(11(8-9)15(16)17)19-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,10,11,12,13,8,9,7,6,5,3,4,2,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s1;s7;s8;s2s11;s6s9;s10s12;s9;s13;s15;s16s17;s2;s10;s11;s14;s15;s16;s17;s18;s6;s6;s19;s19;s19;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291715</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H12N2O3S)]</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="0.9717"
                        y3="1.2114"
                        z3="-1.1954"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.1183"
                        y3="-1.78736"
                        z3="0.30629"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.57381"
                        y3="2.99631"
                        z3="0.45898"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.4489"
                        y3="2.62931"
                        z3="1.19821"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.52484"
                        y3="2.25759"
                        z3="0.59596"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.02374"
                        y3="-0.93094"
                        z3="-2.04178"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.52035"
                        y3="0.26822"
                        z3="-0.64034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5949"
                        y3="0.86626"
                        z3="0.07006"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.27993"
                        y3="0.43042"
                        z3="-0.12926"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67487"
                        y3="-1.08325"
                        z3="-1.02021"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.78737"
                        y3="0.17543"
                        z3="0.35111"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.90821"
                        y3="-1.17983"
                        z3="-0.03213"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15874"
                        y3="-0.53641"
                        z3="-0.71138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.83862"
                        y3="-1.81876"
                        z3="-0.71093"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.41446"
                        y3="0.82597"
                        z3="1.21716"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.1769"
                        y3="-1.09279"
                        z3="0.12025"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.42324"
                        y3="0.25971"
                        z3="2.02782"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.3003"
                        y3="-0.70025"
                        z3="1.46646"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.30436"
                        y3="-3.19372"
                        z3="-0.06948"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.1386"
                        y3="-1.5671"
                        z3="-1.57027"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.61007"
                        y3="0.67278"
                        z3="0.87089"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.90415"
                        y3="-2.8675"
                        z3="-1.01331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.7222"
                        y3="1.5735"
                        z3="1.61613"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.86547"
                        y3="-1.83462"
                        z3="-0.30292"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.52508"
                        y3="0.56627"
                        z3="3.07337"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.0915"
                        y3="-1.14399"
                        z3="2.08198"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.70966"
                        y3="-1.54739"
                        z3="-2.46761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.35523"
                        y3="-0.43997"
                        z3="-2.63467"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.55429"
                        y3="-3.84224"
                        z3="0.42253"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.25295"
                        y3="-3.3242"
                        z3="-1.16746"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.31084"
                        y3="-3.45205"
                        z3="0.28885"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C13H12N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.21569999999986</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/C13H12N2O3S/c1-18-9-6-7-13(11(8-9)15(16)17)19-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,10,11,12,13,8,9,7,6,5,3,4,2,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s1;s7;s8;s2s11;s6s9;s10s12;s9;s13;s15;s16s17;s2;s10;s11;s14;s15;s16;s17;s18;s6;s6;s19;s19;s19;/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-32384.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=000291715-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291715</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000322 0.000080 0.080494 0.030822</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.787112e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1486.8816210430</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="0.971697"
                                 y3="1.211397"
                                 z3="-1.195402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.118299"
                                 y3="-1.787358"
                                 z3="0.306286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.573809"
                                 y3="2.996309"
                                 z3="0.45898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.448903"
                                 y3="2.629312"
                                 z3="1.198207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.524844"
                                 y3="2.257591"
                                 z3="0.595963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.023736"
                                 y3="-0.930938"
                                 z3="-2.041782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.520352"
                                 y3="0.268224"
                                 z3="-0.640344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.594902"
                                 y3="0.866257"
                                 z3="0.070058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.279929"
                                 y3="0.430423"
                                 z3="-0.129261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.674872"
                                 y3="-1.083254"
                                 z3="-1.020208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.787372"
                                 y3="0.175432"
                                 z3="0.351111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.908208"
                                 y3="-1.17983"
                                 z3="-0.032128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.158736"
                                 y3="-0.536406"
                                 z3="-0.711377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.838615"
                                 y3="-1.818758"
                                 z3="-0.71093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.41446"
                                 y3="0.825969"
                                 z3="1.217161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.176895"
                                 y3="-1.09279"
                                 z3="0.120246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.423243"
                                 y3="0.259706"
                                 z3="2.027825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.300295"
                                 y3="-0.700252"
                                 z3="1.466458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.304358"
                                 y3="-3.193721"
                                 z3="-0.069479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.138598"
                                 y3="-1.567098"
                                 z3="-1.570269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.610069"
                                 y3="0.672775"
                                 z3="0.87089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.90415"
                                 y3="-2.867498"
                                 z3="-1.013311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.722195"
                                 y3="1.573504"
                                 z3="1.616131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.865475"
                                 y3="-1.834618"
                                 z3="-0.302915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.525078"
                                 y3="0.566272"
                                 z3="3.073369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.0915"
                                 y3="-1.143994"
                                 z3="2.081983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.709664"
                                 y3="-1.547388"
                                 z3="-2.467613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.355232"
                                 y3="-0.439969"
                                 z3="-2.634668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.554286"
                                 y3="-3.842242"
                                 z3="0.422534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.252952"
                                 y3="-3.324203"
                                 z3="-1.167457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.310841"
                                 y3="-3.452052"
                                 z3="0.288845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.21569999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O3S/c1-18-9-6-7-13(11(8-9)15(16)17)19-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,10,11,12,13,8,9,7,6,5,3,4,2,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s1;s7;s8;s2s11;s6s9;s10s12;s9;s13;s15;s16s17;s2;s10;s11;s14;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 6.095544 0.000000 4.300407 5.029139 0.000000 3.123772 5.810935 2.279555 0.000000 3.245956 4.813682 1.290270 1.287837 0.000000 3.084935 7.566739 7.280768 5.935666 6.149309 0.000000 1.850372 4.250500 3.587150 2.993344 2.548537 3.995319 0.000000 2.882350 3.669470 2.376266 2.386294 1.489058 5.387169 1.420201 0.000000 1.859583 6.785689 5.521646 3.747507 4.282615 2.462578 2.851156 3.904356 0.000000 2.829718 3.756666 4.736749 4.330771 3.807323 3.840119 1.412326 2.415725 3.437420 0.000000 4.194702 2.371902 2.831005 3.493928 2.447308 6.381142 2.476080 1.406490 5.096402 2.815575 0.000000 4.703704 1.395684 4.218192 4.698028 3.758199 6.268063 2.858084 2.433452 5.433150 2.444058 1.413580 0.000000 2.841168 7.453573 6.834609 5.165592 5.608162 1.394223 3.766718 5.017487 1.430356 3.884710 6.082088 6.138663 0.000000 4.161058 2.496532 5.009398 5.036013 4.292207 5.118774 2.469472 2.806892 4.728590 1.410999 2.450483 1.418813 5.159258 0.000000 2.837354 7.094795 5.492544 3.383970 4.237162 3.752153 3.517744 4.170426 1.409754 4.265551 5.313407 5.823637 2.475737 5.366634 0.000000 4.160950 8.326300 7.899840 6.034406 6.630323 2.455674 4.949241 6.095410 2.445590 4.984011 7.082563 7.087276 1.427518 6.115901 2.826842 0.000000 4.159926 8.001814 6.776054 4.614847 5.524974 4.258983 4.761422 5.420566 2.447311 5.280965 6.433522 6.811970 2.864784 6.285534 1.412612 2.456846 0.000000 4.671131 8.567411 7.869745 5.806276 6.590815 3.740397 5.349318 6.257574 2.811872 5.575167 7.228129 7.378230 2.464339 6.608955 2.438826 1.407693 1.416288 0.000000 6.964878 1.467540 6.449073 7.097836 6.155105 7.919036 5.160393 4.883036 7.516038 4.304779 3.718781 2.450793 7.948027 2.895146 7.934473 8.739654 8.720130 9.089364 0.000000 2.924827 4.657375 5.683281 5.061568 4.699771 2.991830 2.160413 3.408359 3.263724 1.094717 3.910168 3.434950 3.304732 2.170522 4.321583 4.403482 5.203113 5.224256 4.963681 0.000000 5.054924 2.574748 2.577269 3.732043 2.633513 7.420439 3.463213 2.177077 5.979223 3.908359 1.092863 2.177199 7.055665 3.442084 6.036416 8.019819 7.139790 8.050700 4.039322 5.002878 0.000000 4.994100 2.794726 6.082789 6.101104 5.385181 5.393707 3.447717 3.900032 5.400402 2.166725 3.449805 2.195239 5.581932 1.093428 6.104678 6.435344 6.885421 7.024340 2.599661 2.484766 4.358200 0.000000 2.932420 6.864580 4.671084 2.450114 3.471596 4.620234 3.438670 3.727422 2.159652 4.444612 4.887850 5.633670 3.454369 5.440774 1.094174 3.920759 2.188406 3.440780 7.866833 4.745978 5.458913 6.307681 0.000000 5.023569 9.004530 8.902881 7.100891 7.641357 2.689293 5.791626 7.012154 3.441746 5.636888 7.939403 7.805909 2.182923 6.716513 3.923879 1.097049 3.449431 2.176441 9.272944 4.901134 8.916260 6.884717 5.017793 0.000000 5.015810 8.462714 7.066579 4.854368 5.873654 5.353294 5.499636 5.943405 3.438850 6.092445 6.885526 7.353921 3.959092 6.984160 2.178629 3.449389 1.094310 2.187969 9.236618 6.130488 7.468104 7.613688 2.527538 4.354335 0.000000 5.767313 9.401458 8.861897 6.761284 7.586504 4.618060 6.395178 7.266149 3.908110 6.548154 8.173948 8.274423 3.450739 7.502144 3.434416 2.165072 2.180915 1.096259 9.854558 6.168403 8.971326 7.841583 4.353623 2.493148 2.522208 0.000000 4.089728 8.308376 8.288073 6.940947 7.159849 1.015795 4.952615 6.356404 3.379907 4.640534 7.288675 7.061368 2.099993 5.826060 4.570332 2.668703 4.853513 4.067358 8.525609 3.682136 8.345850 5.947486 5.510623 2.470692 5.933305 4.771899 0.000000 2.590881 7.236800 6.758262 5.654608 5.724404 1.019540 3.570413 4.962391 2.653360 3.493111 5.978292 5.918142 2.086616 4.815618 4.054959 3.366628 4.834153 4.546455 7.649411 2.704964 7.007992 5.163723 4.745956 3.699113 5.912930 5.498146 1.757490 0.000000 6.974346 2.134051 6.908578 7.219840 6.430916 7.603875 5.218275 5.112083 7.252462 4.240819 4.090839 2.777152 7.568287 2.884919 7.619026 8.211092 8.251597 8.523868 1.106917 4.773357 4.537567 2.394729 7.654817 8.686150 8.750961 9.207819 8.147655 7.472908 0.000000 6.918772 2.133528 6.738968 7.450604 6.458223 7.709886 5.207272 5.114355 7.606156 4.224475 4.086737 2.774102 7.931768 2.881632 8.207601 8.814744 9.054181 9.326342 1.106898 4.747145 4.532548 2.397751 8.212081 9.279656 9.675647 10.130694 8.261400 7.357962 1.812338 0.000000 7.963732 2.047844 7.007257 7.838901 6.857705 9.014045 6.136174 5.701216 8.536288 5.368150 4.419323 3.322448 9.013056 3.965294 8.879387 9.778122 9.648079 10.066435 1.099154 6.058526 4.499511 3.693624 8.745370 10.321031 10.098216 10.805146 9.622646 8.740037 1.804330 1.804519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H12N2O3S</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="1.058285"
                                 y3="0.740726"
                                 z3="-1.438681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.300272"
                                 y3="-1.1831"
                                 z3="0.73857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.239111"
                                 y3="3.274788"
                                 z3="-0.343596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.153667"
                                 y3="2.880131"
                                 z3="0.487992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.274886"
                                 y3="2.485865"
                                 z3="-0.007937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.847441"
                                 y3="-1.761129"
                                 z3="-1.676306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.517358"
                                 y3="0.145124"
                                 z3="-0.67286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.506561"
                                 y3="1.022215"
                                 z3="-0.154054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.29292"
                                 y3="0.124176"
                                 z3="-0.19225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.825883"
                                 y3="-1.232994"
                                 z3="-0.689251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.76199"
                                 y3="0.564349"
                                 z3="0.284663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.037516"
                                 y3="-0.821998"
                                 z3="0.266353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.04964"
                                 y3="-1.051713"
                                 z3="-0.493215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.057123"
                                 y3="-1.729556"
                                 z3="-0.211347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.495063"
                                 y3="0.83878"
                                 z3="1.006035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.016182"
                                 y3="-1.481737"
                                 z3="0.465264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.450814"
                                 y3="0.394866"
                                 z3="1.946754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.206929"
                                 y3="-0.768843"
                                 z3="1.664013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.646069"
                                 y3="-2.609317"
                                 z3="0.740098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.080656"
                                 y3="-1.930015"
                                 z3="-1.085741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.515476"
                                 y3="1.267467"
                                 z3="0.648305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.242643"
                                 y3="-2.806954"
                                 z3="-0.230841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.896318"
                                 y3="1.736082"
                                 z3="1.189257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.611437"
                                 y3="-2.379446"
                                 z3="0.257163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.605104"
                                 y3="0.949507"
                                 z3="2.87739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.956204"
                                 y3="-1.121916"
                                 z3="2.382143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.453728"
                                 y3="-2.538967"
                                 z3="-1.919666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.2257"
                                 y3="-1.370425"
                                 z3="-2.383589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.962386"
                                 y3="-3.186394"
                                 z3="1.391884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.62978"
                                 y3="-3.025609"
                                 z3="-0.285407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.667898"
                                 y3="-2.652765"
                                 z3="1.142735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.21569999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12N2O3S/c1-18-9-6-7-13(11(8-9)15(16)17)19-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,10,11,12,13,8,9,7,6,5,3,4,2,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s1;s7;s8;s2s11;s6s9;s10s12;s9;s13;s15;s16s17;s2;s10;s11;s14;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4970641 0.2167151 0.1795460</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= 10153 NPrTT= 51794 LenC2= 8849 LenP2D= 28250.</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= 222 RedAO= T EigKep= 5.04D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31.</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">-1234.14593686696</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1233.79794664990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.347990217057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1232.15759822625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.640348423649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.33549932823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.177901101977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.44780614016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112306811931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.39551448126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.052291658903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.54268813908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147173657821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57877807436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036089935287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57968772503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000909650663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57998670916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298984131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57999835948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011650317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.58000300356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004644082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997257121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030432348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57996921786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003353345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997290123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003683361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997179417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001107059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997373245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001938281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997383582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997383824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997383836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997383838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1234.57997383840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1234.57997384</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.229565078876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.872301345399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.921274671641e+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=312082045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169492 IEndB=      169492 NGot=   402653184 MDV=    96115812</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115812 LenY=    96066087</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=  24753 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652648 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=311921922.</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= 24753 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 5.81D+02 9.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 9.71D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.85D+00 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 2.21D-03 3.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 4.82D-07 6.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 2.81D-11 5.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 4.19D-15 1.02D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 469 with 96 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 191.08 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">246.259 -6.303 187.081 8.414 12.344 139.914</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">464.472 -38.416 390.331 26.221 42.292 288.332</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">PT2346.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T21:29:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-88.09778 -18.81612 -18.80430 -18.80225 -14.21205 -14.01091 -9.99476 -9.98298 -9.96921 -9.96156 -9.95891 -9.93773 -9.93701 -9.93691 -9.93029 -9.90649 -9.90364 -9.90277 -9.89489 -7.69876 -5.72239 -5.71724 -5.70732 -1.11199 -0.99346 -0.95632 -0.84769 -0.82207 -0.76542 -0.74408 -0.73568 -0.70014 -0.66660 -0.65991 -0.64687 -0.62414 -0.57702 -0.55410 -0.54370 -0.53201 -0.50212 -0.47947 -0.47695 -0.47213 -0.46694 -0.45385 -0.44417 -0.43493 -0.43309 -0.41776 -0.40699 -0.39465 -0.38951 -0.38200 -0.37555 -0.36381 -0.36067 -0.35058 -0.32720 -0.31598 -0.30999 -0.30402 -0.28803 -0.27358 -0.27147 -0.26713 -0.25733 -0.23539 -0.22767 -0.22262 -0.20458 -0.17707</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.13371 -0.06662 -0.05650 -0.04612 -0.02048 0.01088 0.02153 0.02328 0.05866 0.07177 0.07623 0.07840 0.09535 0.10857 0.11246 0.11963 0.13238 0.13793 0.14133 0.14317 0.14785 0.15186 0.15494 0.17825 0.18396 0.20147 0.20342 0.21318 0.21487 0.21762 0.22641 0.22985 0.24950 0.25377 0.26295 0.27070 0.27659 0.28338 0.28810 0.29752 0.31437 0.31570 0.32114 0.33092 0.33368 0.34232 0.35199 0.36638 0.36749 0.36844 0.36993 0.38069 0.38355 0.38724 0.39347 0.39584 0.40115 0.40523 0.41233 0.41978 0.42855 0.44258 0.45372 0.45976 0.46378 0.47730 0.48757 0.49563 0.50540 0.50756 0.53033 0.53500 0.54313 0.57346 0.58997 0.59302 0.60596 0.61908 0.62327 0.63309 0.64671 0.64923 0.65541 0.68504 0.69739 0.71369 0.72063 0.73137 0.74612 0.75654 0.77064 0.78311 0.79115 0.79887 0.83835 0.85011 0.86572 0.88528 0.90617 0.91529 0.92869 0.95017 0.95502 0.98052 0.99781 1.01620 1.03003 1.03461 1.05066 1.06106 1.08354 1.11641 1.12766 1.13770 1.15688 1.21174 1.22939 1.23513 1.31155 1.33033 1.37718 1.42103 1.44976 1.49728 1.57746 1.70415 1.76730 5.14648 5.21075 5.24632 7.53156 22.23590 22.30632 22.49357 22.51314 22.54291 22.55758 22.57977 22.64094 22.65865 22.66180 22.67817 22.75974 22.78568 31.32645 31.49888 41.45543 41.52749 41.54118 191.79470</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">0.230704 -0.258081 -0.187309 -0.178419 -0.003572 -0.691056 -0.368667 0.439344 -0.353258 -0.120810 -0.472686 0.363953 0.463284 -0.363734 -0.188255 -0.389874 -0.268898 -0.196541 -0.535611 0.256456 0.295788 0.251550 0.283301 0.217566 0.230473 0.222542 0.302607 0.314022 0.226199 0.225463 0.253518</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.230704 -0.258081 -0.187309 -0.178419 -0.003572 -0.074426 -0.368667 0.439344 -0.353258 0.135645 -0.176898 0.363953 0.463284 -0.112183 0.095046 -0.172308 -0.038426 0.026001 0.169569</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">-2.48805762e-01 -3.18848639e+00 -1.71700506e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46259405e+02 -6.30302628e+00 1.87081008e+02 8.41428393e+00 1.23437283e+01 1.39914354e+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">-7.4117 -4.1150 -0.0024 -0.0022 -0.0021 5.5634 27.1838 35.6036 43.3961</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">26.8600 35.5790 43.3655 61.2723 83.2546 101.3240 142.6438 145.8911 171.0889 177.4912 224.6052 251.2087 261.4658 291.1557 303.0338 354.2895 358.4743 375.0699 384.5514 412.9282 440.8659 449.4666 480.9375 515.2685 523.1268 547.9502 548.8724 584.2012 624.7488 654.8252 659.1021 688.6850 724.4229 736.3355 741.2948 757.8230 819.4901 826.4863 848.4175 863.6308 894.1235 948.1906 952.0984 976.9077 996.4779 999.9698 1014.2202 1032.6231 1043.2400 1106.9414 1112.7432 1136.6491 1138.0126 1167.6939 1170.9928 1215.9496 1232.2681 1261.8903 1270.2147 1318.3574 1355.3221 1377.4969 1381.3697 1413.9894 1433.9426 1440.5821 1464.8758 1469.3458 1472.7988 1480.9332 1561.1184 1572.2311 1598.4033 1607.6394 1623.4479 2966.2135 3057.3571 3117.6082 3134.3593 3139.1987 3150.0225 3156.4776 3173.2055 3174.4282 3184.8131 3520.8376 3680.7922</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">5.3833 5.4950 6.2273 11.0914 3.7493 4.7806 8.6085 4.5710 5.8673 4.9778 1.2003 4.9678 4.3481 5.8130 5.4827 7.3952 6.8766 6.0216 1.1615 4.5438 3.3641 3.7460 4.8853 1.9129 1.6401 5.8059 3.4432 5.5220 5.3844 7.1071 7.0000 5.6928 3.3912 5.3070 5.9806 1.3614 1.4230 5.1096 1.4548 7.2820 1.6360 1.3582 1.3576 1.3168 4.2276 4.0353 4.7835 2.4120 1.9616 2.0909 1.2590 1.3801 1.4418 1.3174 1.0551 3.6858 5.5118 1.6663 1.6706 1.8898 4.5036 11.8669 7.7195 4.9004 1.2419 2.5235 1.8242 1.0656 1.2298 2.8929 7.9090 6.3134 1.7396 6.6409 2.3451 1.0329 1.1044 1.0867 1.0997 1.0912 1.0891 1.0931 1.0955 1.0988 1.0928 1.0467 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0023 0.0041 0.0069 0.0245 0.0153 0.0289 0.1032 0.0573 0.1012 0.0924 0.0357 0.1847 0.1751 0.2903 0.2966 0.5469 0.5206 0.4991 0.1012 0.4565 0.3852 0.4459 0.6658 0.2992 0.2644 1.0271 0.6112 1.1104 1.2382 1.7955 1.7916 1.5908 1.0485 1.6953 1.9363 0.4607 0.5630 2.0564 0.6170 3.2000 0.7706 0.7195 0.7251 0.7404 2.4733 2.3774 2.8991 1.5153 1.2579 1.5095 0.9185 1.0505 1.1002 1.0584 0.8524 3.2108 4.9312 1.5633 1.5881 1.9352 4.8741 13.2668 8.6788 5.7727 1.5046 3.0855 2.3063 1.3555 1.5717 3.7381 11.3565 9.1949 2.6186 10.1124 3.6415 5.3543 6.0825 6.2228 6.3653 6.3357 6.3671 6.4166 6.4995 6.5238 6.5304 7.6449 8.7925</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.7914 0.6880 1.6156 0.6746 2.2168 0.6377 2.5880 1.0126 3.0776 0.3235 0.2065 7.4879 3.5917 10.0515 5.8060 1.5485 1.8929 1.3076 153.5628 3.4613 19.8149 2.9127 14.8638 51.5499 54.5226 1.1505 7.7747 11.6144 5.6037 7.4386 3.5609 0.7746 0.9127 16.0276 8.5934 94.6458 34.6758 3.2002 1.9548 9.4761 30.0866 0.7473 3.8519 0.1850 23.3525 34.6811 17.4599 2.6364 22.2530 4.9460 0.1588 11.5593 0.7232 0.0757 8.7061 114.7010 245.3187 97.1442 16.7999 18.0417 2.0170 171.0068 5.4279 6.9291 44.0734 6.7734 176.7020 20.5915 2.2118 72.2151 17.7795 4.7808 18.3905 78.8766 249.7087 57.5419 41.1925 10.2508 20.6188 23.5515 1.5021 11.9354 8.5862 19.3631 3.6486 45.7275 40.1566</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        z3="2.081983"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.709664"
                        y3="-1.547388"
                        z3="-2.467613"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.355232"
                        y3="-0.439969"
                        z3="-2.634668"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.554286"
                        y3="-3.842242"
                        z3="0.422534"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.252952"
                        y3="-3.324203"
                        z3="-1.167457"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.310841"
                        y3="-3.452052"
                        z3="0.288845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.21569999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12N2O3S/c1-18-9-6-7-13(11(8-9)15(16)17)19-12-5-3-2-4-10(12)14/h2-8H,14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,10,11,12,13,8,9,7,6,5,3,4,2,1/E:(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31SOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;;s1;s5s7;s1;s7;s8;s2s11;s6s9;s10s12;s9;s13;s15;s16s17;s2;s10;s11;s14;s15;s16;s17;s18;s6;s6;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
