<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284570</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.25831"
                        y3="1.05119"
                        z3="-0.37844"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.79888"
                        y3="0.61525"
                        z3="1.14409"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.84933"
                        y3="0.23791"
                        z3="-1.39711"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.36971"
                        y3="2.48392"
                        z3="-0.44789"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.41749"
                        y3="-2.87249"
                        z3="0.11147"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.11416"
                        y3="-1.51604"
                        z3="0.12421"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.40372"
                        y3="1.06697"
                        z3="0.07036"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.07954"
                        y3="-1.06519"
                        z3="0.29339"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.92505"
                        y3="-1.77029"
                        z3="0.07797"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.69808"
                        y3="0.07862"
                        z3="0.14018"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.52864"
                        y3="0.69792"
                        z3="-0.18901"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.00876"
                        y3="-0.59021"
                        z3="-0.01635"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.34239"
                        y3="1.78347"
                        z3="-0.24179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.36662"
                        y3="-0.81531"
                        z3="0.08899"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.22362"
                        y3="0.29349"
                        z3="0.02756"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.72866"
                        y3="1.59059"
                        z3="-0.1331"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.13685"
                        y3="0.09167"
                        z3="1.22571"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.05219"
                        y3="2.80691"
                        z3="-0.3672"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.77007"
                        y3="-1.83495"
                        z3="0.2170"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.41935"
                        y3="2.44467"
                        z3="-0.17376"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.86056"
                        y3="0.88953"
                        z3="1.02774"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.26058"
                        y3="-0.75844"
                        z3="0.53807"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.21034"
                        y3="-0.24759"
                        z3="2.26873"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
               </bondArray>
               <formula concise="C7H6N2O7S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1490999999999</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/C7H6N2O7S/c1-16-17(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,14,15,12,11,10,9,7,8,5,6,3,4,2,1/E:(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,14.1,15.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s9s11;s11;s12;s10s14;s13s15;s2;s13;s14;s16;s17;s17;s17;/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-11040.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=000284570.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284570</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 1 1 2 5 6 7 8 9 10 11 11 12 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 3 4 11 17 9 9 10 10 12 15 12 13 14 16 18 15 19 16 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.6734 1.4312 1.4387 1.7755 1.4391 1.2139 1.2169 1.2164 1.2154 1.497 1.4943 1.3998 1.3928 1.3977 1.4038 1.104 1.4027 1.104 1.3976 1.0992 1.0952 1.1004 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 2 2 3 3 4 1 5 5 6 7 7 8 1 1 12 9 9 11 11 11 16 12 12 15 10 10 14 13 13 15 2 2 2 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">3 4 11 4 11 11 17 6 12 12 8 15 15 12 13 13 11 14 14 16 18 18 15 19 19 14 16 16 15 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">111.4778 106.1601 99.543 119.9694 111.4175 106.1838 116.5335 126.6734 117.4875 115.8362 126.1435 116.8235 117.033 123.9228 116.7508 119.3171 120.3883 118.0741 121.5332 120.4996 120.2192 119.2811 118.0739 121.1385 120.7876 119.0705 119.4441 121.4852 119.0871 120.7229 120.19 109.8198 110.4978 103.1945 112.0574 110.6201 110.303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">3 4 11 2 2 3 3 4 4 1 1 1 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 9 9 11 11 11 11 18 18 12 12 19 19 10 10 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">2 2 2 11 11 11 11 11 11 17 17 17 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">17 17 17 12 13 12 13 12 13 21 22 23 11 14 11 14 14 16 14 16 9 14 9 14 16 18 16 18 15 19 15 19 15 20 15 20 10 16 10 16 13 20 13 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">30.9691 -101.3232 148.6187 -66.6371 114.4803 51.0578 -127.8249 -176.6763 4.441 69.6823 -54.4358 -172.3487 -173.8046 6.9447 6.7725 -172.4782 -179.3977 0.7496 0.6376 -179.2152 2.6751 -178.1005 -178.4692 0.7552 178.4739 -1.6865 -0.4628 179.3769 178.7427 -1.2508 -0.4991 179.5074 -0.064 179.9692 -179.9051 0.128 -179.8956 -0.0459 0.098 179.9476 -179.8279 0.1391 0.323 -179.7099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">114</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 7021 NPrTT= 36420 LenC2= 6226 LenP2D= 20589.</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= 190 RedAO= T EigKep= 4.12D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 114</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="63">0.00157 0.00448 0.00737 0.01226 0.01383 0.01520 0.01644 0.01717 0.02072 0.02089 0.02106 0.02108 0.02176 0.04127 0.09609 0.09661 0.09983 0.10736 0.11017 0.11639 0.15004 0.15752 0.15890 0.15993 0.16013 0.16084 0.16416 0.17102 0.20351 0.21144 0.22525 0.23148 0.24530 0.24982 0.24999 0.25036 0.25088 0.25861 0.26857 0.28127 0.30343 0.32151 0.33251 0.33562 0.33651 0.33783 0.33795 0.34226 0.36172 0.39764 0.40847 0.41952 0.44449 0.45734 0.46198 0.48694 0.56185 0.60896 0.81422 0.96571 0.97234 0.98027 1.02028</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.27091234D-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">0.00209169 0.00000315 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000297 0.00000056 0.00000056</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="104">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="104">3.50940 3.04918 3.05504 3.65819 2.79678 2.43160 2.42727 2.43329 2.43203 2.82213 2.82334 2.66994 2.65590 2.66319 2.66291 2.07022 2.65588 2.06635 2.66177 2.06520 2.08550 2.08481 2.08499 1.96209 1.87116 1.72233 2.07925 1.97177 1.81854 1.97588 2.18188 2.04939 2.05176 2.18242 2.04796 2.05280 2.21320 1.96072 2.10759 2.15784 2.03118 2.09392 2.09347 2.07181 2.11784 2.06570 2.09946 2.11802 2.06711 2.07860 2.13748 2.06805 2.12375 2.09137 1.93983 1.94238 1.79483 1.93781 1.92821 1.91607 0.34086 -1.97648 2.42388 -1.32700 1.87711 0.74877 -2.33031 3.03065 -0.04842 1.30087 -0.86869 -2.91900 -2.88209 0.28359 0.27793 -2.83958 -3.13709 0.00285 0.00475 -3.13850 0.10318 -3.06332 -3.10571 0.01097 3.08823 -0.04195 0.00489 -3.12530 3.10022 -0.03651 -0.01822 3.12823 -0.01277 3.13461 3.11711 -0.01869 -3.13299 0.01032 0.00368 -3.13620 -3.13468 0.00124 0.00519 3.14111</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="104">-0.00028 0.00046 0.00016 -0.00010 0.00004 -0.00014 -0.00030 -0.00010 -0.00011 0.00001 -0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00007 -0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00010 0.00004 0.00006 -0.00003 0.00006 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="104">-0.00077 0.00035 0.00002 -0.00047 0.00011 -0.00026 -0.00045 -0.00019 -0.00018 0.00008 -0.00046 -0.00007 -0.00008 0.00005 0.00002 -0.00002 0.00015 -0.00001 0.00005 0.00001 -0.00007 0.00012 -0.00007 0.00016 0.00037 0.00016 -0.00014 -0.00114 0.00069 -0.00002 0.00018 -0.00024 0.00006 -0.00004 0.00004 0.00000 -0.00056 0.00024 0.00026 0.00019 0.00003 -0.00023 -0.00016 0.00018 -0.00003 0.00019 -0.00003 -0.00016 0.00012 0.00011 -0.00022 0.00015 0.00001 -0.00017 -0.00012 -0.00020 0.00034 0.00013 0.00025 -0.00040 0.00182 0.00156 0.00066 -0.00062 0.00038 -0.00082 0.00018 -0.00125 -0.00025 0.00206 0.00212 0.00249 -0.00021 -0.00025 0.00005 0.00001 -0.00031 -0.00025 -0.00012 -0.00005 0.00169 0.00173 0.00061 0.00065 -0.00123 -0.00090 -0.00027 0.00007 -0.00037 -0.00021 -0.00042 -0.00026 -0.00034 -0.00009 -0.00068 -0.00043 -0.00013 -0.00020 -0.00030 -0.00036 0.00052 0.00027 0.00058 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="104">-0.00051 0.00049 0.00022 -0.00038 0.00008 0.00005 -0.00009 0.00006 0.00006 0.00013 0.00005 -0.00003 -0.00006 -0.00007 -0.00003 0.00004 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00024 0.00003 0.00010 -0.00030 -0.00017 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00010 0.00000 0.00011 -0.00002 0.00005 -0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00005 -0.00005 0.00009 -0.00009 0.00005 0.00004 -0.00023 -0.00009 0.00002 0.00004 0.00019 0.00008 0.00016 -0.00025 -0.00014 -0.00101 -0.00097 -0.00102 -0.00098 -0.00123 -0.00119 0.00211 0.00229 0.00223 0.00215 0.00336 0.00223 0.00344 -0.00039 -0.00047 -0.00064 -0.00072 0.00045 -0.00080 0.00041 -0.00084 0.00017 0.00001 0.00021 0.00006 -0.00038 -0.00050 0.00078 0.00066 0.00045 -0.00016 0.00061 0.00000 -0.00020 -0.00011 -0.00008 0.00001 -0.00042 0.00018 -0.00050 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="104">-0.00128 0.00085 0.00024 -0.00084 0.00019 -0.00022 -0.00054 -0.00012 -0.00013 0.00021 -0.00041 -0.00011 -0.00014 -0.00002 -0.00001 0.00002 0.00012 0.00002 0.00007 0.00002 -0.00008 0.00011 -0.00008 0.00024 0.00062 0.00019 -0.00003 -0.00144 0.00052 -0.00001 0.00018 -0.00023 0.00005 -0.00008 0.00004 0.00004 -0.00066 0.00024 0.00037 0.00017 0.00009 -0.00029 -0.00018 0.00015 0.00002 0.00017 -0.00004 -0.00013 0.00007 0.00006 -0.00013 0.00006 0.00006 -0.00012 -0.00035 -0.00029 0.00035 0.00017 0.00044 -0.00032 0.00198 0.00131 0.00051 -0.00163 -0.00059 -0.00184 -0.00080 -0.00248 -0.00145 0.00417 0.00442 0.00472 0.00194 0.00311 0.00228 0.00345 -0.00069 -0.00072 -0.00075 -0.00077 0.00214 0.00094 0.00102 -0.00019 -0.00106 -0.00088 -0.00006 0.00012 -0.00075 -0.00072 0.00036 0.00040 0.00011 -0.00025 -0.00007 -0.00043 -0.00034 -0.00031 -0.00037 -0.00035 0.00010 0.00045 0.00008 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="104">3.50812 3.05003 3.05528 3.65735 2.79697 2.43138 2.42673 2.43317 2.43191 2.82233 2.82293 2.66983 2.65576 2.66317 2.66290 2.07025 2.65600 2.06637 2.66184 2.06523 2.08542 2.08492 2.08491 1.96233 1.87177 1.72251 2.07922 1.97033 1.81906 1.97588 2.18206 2.04915 2.05180 2.18235 2.04800 2.05284 2.21253 1.96096 2.10795 2.15801 2.03127 2.09363 2.09330 2.07196 2.11786 2.06586 2.09942 2.11789 2.06718 2.07866 2.13735 2.06812 2.12381 2.09125 1.93948 1.94209 1.79518 1.93799 1.92865 1.91575 0.34283 -1.97518 2.42440 -1.32863 1.87652 0.74693 -2.33111 3.02817 -0.04987 1.30504 -0.86428 -2.91428 -2.88015 0.28670 0.28021 -2.83613 -3.13778 0.00214 0.00399 -3.13927 0.10532 -3.06239 -3.10470 0.01078 3.08717 -0.04284 0.00483 -3.12518 3.09946 -0.03723 -0.01786 3.12863 -0.01266 3.13436 3.11704 -0.01913 -3.13332 0.01000 0.00331 -3.13655 -3.13457 0.00170 0.00527 3.14154</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">0.000458 0.000070 0.009968 0.002092</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">-7.826185e-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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 1 1 2 5 6 7 8 9 10 11 11 12 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">2 3 4 11 17 9 9 10 10 12 15 12 13 14 16 18 15 19 16 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8571 1.6136 1.6167 1.9358 1.48 1.2867 1.2845 1.2876 1.287 1.4934 1.494 1.4129 1.4054 1.4093 1.4092 1.0955 1.4054 1.0935 1.4085 1.0929 1.1036 1.1032 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =   -0.0003|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">2 2 2 3 3 4 1 5 5 6 7 7 8 1 1 12 9 9 11 11 11 16 12 12 15 10 10 14 13 13 15 2 2 2 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">3 4 11 4 11 11 17 6 12 12 8 15 15 12 13 13 11 14 14 16 18 18 15 19 19 14 16 16 15 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">112.4197 107.2094 98.682 119.1324 112.9739 104.1949 113.2098 125.0126 117.4212 117.5569 125.0436 117.3394 117.6171 126.8067 112.3408 120.756 123.6352 116.3779 119.9726 119.9473 118.7059 121.3435 118.3556 120.2902 121.3535 118.4366 119.095 122.4683 118.4907 121.6819 119.8266 111.144 111.2899 102.8361 111.0285 110.4785 109.7827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">3 4 11 2 2 3 3 4 4 1 1 1 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 9 9 11 11 11 11 18 18 12 12 19 19 10 10 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">2 2 2 11 11 11 11 11 11 17 17 17 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">17 17 17 12 13 12 13 12 13 21 22 23 11 14 11 14 14 16 14 16 9 14 9 14 16 18 16 18 15 19 15 19 15 20 15 20 10 16 10 16 13 20 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">19.5297 -113.2441 138.8782 -76.0316 107.5505 42.9012 -133.5167 173.6434 -2.7745 74.5342 -49.7725 -167.2465 -165.1319 16.2482 15.9242 -162.6957 -179.7419 0.1634 0.272 -179.8227 5.9117 -175.5156 -177.9442 0.6285 176.9428 -2.4038 0.2799 -179.0666 177.6294 -2.0919 -1.0442 179.2345 -0.7314 179.5999 178.5975 -1.0711 -179.5071 0.591 0.2111 -179.6908 -179.6037 0.0713 0.2976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.258305"
                                 y3="1.051187"
                                 z3="-0.378443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.798877"
                                 y3="0.615247"
                                 z3="1.144088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.849325"
                                 y3="0.237914"
                                 z3="-1.397111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.369706"
                                 y3="2.483921"
                                 z3="-0.447887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.417486"
                                 y3="-2.872485"
                                 z3="0.111471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.114158"
                                 y3="-1.51604"
                                 z3="0.124208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.403716"
                                 y3="1.06697"
                                 z3="0.070356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.079541"
                                 y3="-1.065186"
                                 z3="0.293387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.925053"
                                 y3="-1.770294"
                                 z3="0.077965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.698081"
                                 y3="0.078622"
                                 z3="0.140184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.528643"
                                 y3="0.697916"
                                 z3="-0.189011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.008762"
                                 y3="-0.590209"
                                 z3="-0.016349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.342386"
                                 y3="1.783469"
                                 z3="-0.241787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.366615"
                                 y3="-0.815309"
                                 z3="0.088985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.223623"
                                 y3="0.29349"
                                 z3="0.027555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.72866"
                                 y3="1.590587"
                                 z3="-0.1331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.136852"
                                 y3="0.091673"
                                 z3="1.225714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.052194"
                                 y3="2.80691"
                                 z3="-0.367203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.77007"
                                 y3="-1.834954"
                                 z3="0.217001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.41935"
                                 y3="2.444674"
                                 z3="-0.173764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.860561"
                                 y3="0.889529"
                                 z3="1.027736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.260581"
                                 y3="-0.758441"
                                 z3="0.538071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.210339"
                                 y3="-0.247591"
                                 z3="2.268734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1490999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N2O7S/c1-16-17(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,14,15,12,11,10,9,7,8,5,6,3,4,2,1/E:(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,14.1,15.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s9s11;s11;s12;s10s14;s13s15;s2;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8759651 0.2762027 0.2254553</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="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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                        <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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">0.74093 1.22753 0.97542 1.00546 1.16405 0.35479 1.79966 1.80095 1.79837 0.20854 0.20734 0.20855 0.74458 0.76022 0.72617 0.48698 0.24932 0.39661 1.13243 0.85927 0.94433 0.93632 1.07937 1.30761 1.03299 0.30863 0.45865 0.35429 1.13255 0.85899 0.96186 1.02499 1.17688 1.16152 1.07232 0.41118 0.37254 0.32300 1.13252 0.85901 0.96117 1.00831 1.23042 0.96234 1.22281 0.45593 0.25081 0.43693 1.13261 0.85890 0.98464 0.90793 1.29479 1.00505 1.04775 0.37224 0.20375 0.34590 1.13260 0.85884 0.98256 0.91909 0.95253 1.35934 1.04217 0.14756 0.40439 0.34332 1.13261 0.85890 0.98498 0.90640 1.23074 1.07283 1.04219 0.33543 0.24900 0.34585 1.13261 0.85890 0.98529 0.90667 1.33836 0.97203 1.03523 0.39864 0.18672 0.34069 1.15946 0.83054 0.89839 0.56080 0.98894 1.00263 1.00041 0.10522 0.13255 0.28797 1.15949 0.83052 0.90148 0.55356 1.02655 0.97192 0.98814 0.18965 0.05331 0.28605 1.17425 0.81377 0.74602 0.58741 0.88466 0.94393 0.82674 -0.02947 0.12935 0.21816 1.17436 0.81377 0.76572 0.37251 0.89840 0.84731 0.83743 -0.25752 -0.15390 0.19115 1.17437 0.81400 0.75515 0.57951 0.91763 0.96376 0.73820 -0.10489 0.14406 0.20428 1.17435 0.81395 0.75502 0.60750 0.91358 0.97770 0.73598 0.15300 0.16052 0.18351 1.17440 0.81390 0.77266 0.36848 0.79595 0.95605 0.82606 -0.04934 -0.29854 0.21828 1.17439 0.81400 0.75825 0.57735 0.94314 0.94331 0.72853 0.13376 0.10831 0.19458 1.17432 0.81434 0.75313 0.66693 0.71207 0.95043 0.98925 0.05280 0.16605 0.19996 0.49816 0.19437 0.49050 0.17261 0.50103 0.19455 0.51548 0.24984 0.50756 0.22261 0.50974 0.24250</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0896 1.2913 1.4560</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9482</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.0704 -113.3685 -104.6504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0833 9.9559 -0.3006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3740 -1.6721 7.0460 -6.0833 9.9559 -0.3006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">62.4420 -33.8647 3.5785 -52.1981 -25.9916 31.3142 -34.6984 -23.4164 -2.8487 -0.0558</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4364.1882 -1318.6515 -300.5983 -89.7787 163.1392 -155.0516 65.5071 9.1093 52.1965 -981.1271 -721.2992 -254.0425 29.0157 2.9337 -39.4947</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.339046"
                                 y3="1.116884"
                                 z3="-0.458584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.958381"
                                 y3="0.840882"
                                 z3="1.270301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.078498"
                                 y3="0.169964"
                                 z3="-1.535671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.30693"
                                 y3="2.714195"
                                 z3="-0.705865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.207164"
                                 y3="-3.023945"
                                 z3="-0.148115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.04612"
                                 y3="-1.743098"
                                 z3="0.275909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.484239"
                                 y3="1.145044"
                                 z3="0.139289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.179443"
                                 y3="-1.114709"
                                 z3="0.27356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.79539"
                                 y3="-1.892632"
                                 z3="0.024622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.744659"
                                 y3="0.091167"
                                 z3="0.158959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.482732"
                                 y3="0.641714"
                                 z3="-0.18334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.046536"
                                 y3="-0.661376"
                                 z3="-0.049067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.364416"
                                 y3="1.76296"
                                 z3="-0.203733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.439638"
                                 y3="-0.848417"
                                 z3="0.05295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.26827"
                                 y3="0.286671"
                                 z3="0.039658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.758205"
                                 y3="1.593833"
                                 z3="-0.083519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.28235"
                                 y3="0.181121"
                                 z3="1.317209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.080691"
                                 y3="2.756615"
                                 z3="-0.32489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.855657"
                                 y3="-1.855501"
                                 z3="0.144484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.442412"
                                 y3="2.445986"
                                 z3="-0.089379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.08703"
                                 y3="0.883102"
                                 z3="1.038564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.304087"
                                 y3="-0.719142"
                                 z3="0.679885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.373856"
                                 y3="-0.109718"
                                 z3="2.377574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1490999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N2O7S/c1-16-17(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,14,15,12,11,10,9,7,8,5,6,3,4,2,1/E:(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,14.1,15.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s9s11;s11;s12;s10s14;s13s15;s2;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.857093 0.000000 1.613556 2.887566 0.000000 1.616658 2.799808 2.785140 0.000000 4.667737 4.951565 4.513416 6.135662 0.000000 2.967285 2.915131 2.829741 4.571582 2.280817 0.000000 6.849486 7.534209 7.807129 7.021146 6.282701 7.141822 0.000000 6.928690 7.467688 7.589559 7.595578 4.802636 6.257197 2.284166 0.000000 3.416657 3.701669 3.449841 4.903185 1.286746 1.284458 6.092217 5.041438 0.000000 6.200397 6.835781 7.030893 6.652062 5.041342 6.075470 1.287642 1.286976 4.956365 0.000000 1.935832 2.877773 2.964683 2.809965 3.676172 2.888325 5.002822 5.002965 2.562014 4.276811 0.000000 3.003483 3.609299 3.559067 4.167093 2.378215 2.378012 4.794981 4.170194 1.493405 3.779645 1.412869 0.000000 2.791249 3.750198 4.020616 2.879769 4.821230 4.281727 4.180003 4.802418 3.841960 3.788467 1.405442 2.449975 0.000000 4.289816 4.866030 4.896363 5.225397 2.735929 3.605645 3.640184 2.761542 2.467091 2.491421 2.443733 1.409300 2.835715 0.000000 4.707957 5.398103 5.575232 5.232698 4.138020 4.773860 2.378497 2.381419 3.759734 1.494048 2.782768 2.417182 2.421432 1.405430 0.000000 4.141935 4.964469 5.246889 4.262376 5.019036 5.073183 2.771699 3.650493 4.322960 2.502559 2.436862 2.831425 1.409150 2.466717 1.408549 0.000000 2.793836 1.479993 3.096500 3.796259 5.387649 3.128522 8.897737 8.623823 4.257949 8.110642 4.111069 4.616900 5.138863 5.949743 6.674871 6.359725 0.000000 2.794058 3.807331 4.140483 2.258999 5.784646 4.946846 4.863251 5.787404 4.716827 4.687433 2.157424 3.431462 1.095513 3.930703 3.427994 2.189033 5.194573 0.000000 5.176320 5.631421 5.592076 6.239578 2.388746 3.905608 3.989078 2.442420 2.654014 2.712574 3.436803 2.176307 3.929162 1.093466 2.184064 3.458234 6.572536 5.024079 0.000000 4.976462 5.796004 6.144305 4.796690 6.078146 6.150511 2.431830 3.978386 5.414792 2.702349 3.438124 3.923972 2.190359 3.446579 2.170166 1.092858 7.233984 2.553039 4.347616 0.000000 3.138076 2.141642 3.342073 3.758310 6.362886 4.089707 9.616990 9.510205 5.210658 8.910645 4.769788 5.470087 5.660010 6.824001 7.446743 6.972909 1.103599 5.516564 7.516663 7.772217 0.000000 2.920357 2.143173 2.683518 4.206750 4.773099 2.511990 9.000117 8.502461 3.757314 8.106188 4.147269 4.411646 5.360646 5.779285 6.679628 6.533301 1.103235 5.561252 6.286526 7.491665 1.819021 0.000000 3.699837 2.033043 4.131545 4.664147 5.677425 3.535998 9.222266 8.865428 4.639029 8.418605 4.718451 5.072749 5.711505 6.304464 7.052717 6.823580 1.103329 5.826701 6.844069 7.686286 1.813079 1.805108 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7652742 0.2594116 0.2110202</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= 184 184 184 184 184 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 7021 NPrTT= 36420 LenC2= 6153 LenP2D= 20055.</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= 190 RedAO= T EigKep= 4.46D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 183 183 183 183 MxSgAt= 23 MxSgA2= 23.</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">-1302.06748318024</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.20229716840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134813988165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.10991929116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092377877239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.46855758069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.641361710474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1300.46851463361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042947075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1270.40137635613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">30.067138277481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1298.74288748447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-28.341511128334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.75964087354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.983246610930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.73021032122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.970569447685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.67169841495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058511906271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.51740144044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.154296974506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.85850313375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.341101693308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86836092032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009857786566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.86866688203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000305961716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87013532293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001468440901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87022818246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092859529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87025152243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023339969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87025257874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001056307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87025309242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000513681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87025311289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87025311977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87025312047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87025312064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.87025312066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1302.87025312</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.300777497440e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.942443712803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.900879844355e+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=168242601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129176 IEndB=      129176 NGot=   939524096 MDV=   774765336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765336 LenY=   774728795</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=  18145 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">3.52450805e-02 5.08039797e-01 5.72842261e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.065374026 -0.041183376 0.091970749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002486983 0.001057063 0.057192529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.088029740 -0.104732368 -0.153687415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013817953 0.193126474 -0.013128042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042807572 -0.090107168 0.002339839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080885372 -0.000775842 0.006424190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055620862 0.079697055 -0.005697185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029801059 -0.092910575 0.012264962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044407205 0.055307599 -0.003617195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071740207 0.010588674 -0.005336976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035454533 -0.010658707 0.008095321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006071136 -0.001963732 -0.000729292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003586243 0.018211459 -0.001183410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007964300 -0.010601283 0.001169056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010879996 -0.001038228 -0.000421279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004905163 0.010301310 -0.001402001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014041862 -0.009393738 0.006422723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000525990 -0.006852486 0.000793979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003554144 0.005740637 -0.000676217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001611250 -0.003941522 0.000296560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006896421 0.001803069 -0.000995643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003458188 -0.000587470 -0.000323269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003037960 -0.001086849 0.000228016</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.193126474</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.046076977</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">-1302.97784667154</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97808882531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242153776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97808479011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004035201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97808634671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001556599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97808937991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003033197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97809180631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002426406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820629889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114492575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820638993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820603060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000359335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820647667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000446077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820650311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820650918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820650974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820650978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820650984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820650985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97820650982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1302.97820651</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.298201036256e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.804161119542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.833890203883e+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=168242601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129176 IEndB=      129176 NGot=   939524096 MDV=   774765336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765336 LenY=   774728795</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=  18145 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="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-88.345309 -18.844173 -18.841633 -18.840863 -18.840795 -18.831971 -18.813890 -18.808437 -14.254561 -14.251676 -10.041808 -10.031028 -10.028362 -9.997764 -9.994588 -9.991035 -9.964565 -7.935394 -5.955114 -5.953737 -5.952835 -1.155235 -1.151568 -1.028668 -1.000544 -0.997382 -0.944858 -0.926841 -0.885659 -0.811996 -0.787530 -0.719423 -0.703280 -0.670877 -0.623937 -0.618691 -0.573809 -0.545272 -0.521132 -0.516091 -0.513059 -0.509905 -0.505658 -0.485355 -0.480569 -0.468140 -0.464843 -0.442219 -0.437381 -0.416195 -0.410876 -0.403329 -0.400342 -0.361506 -0.323324 -0.318963 -0.310931 -0.305542 -0.302909 -0.296073 -0.294209 -0.290276 -0.286670 -0.285454 -0.277591 -0.270436 -0.263171 -0.186021 -0.176148 -0.152289 -0.114465 -0.104479 -0.077762 -0.045280 -0.017980 0.006846 0.032236 0.037165 0.047258 0.080961 0.096068 0.104886 0.112576 0.118720 0.120745 0.150738 0.158727 0.166857 0.170949 0.175014 0.194228 0.206336 0.215154 0.232276 0.244396 0.248174 0.264118 0.268181 0.271777 0.274819 0.292429 0.295643 0.315166 0.322545 0.327584 0.333014 0.336967 0.348100 0.381649 0.406411 0.419683 0.433547 0.438940 0.448092 0.459233 0.493664 0.501894 0.506502 0.516165 0.524655 0.529710 0.544176 0.563853 0.576761 0.587312 0.600866 0.616550 0.628028 0.633993 0.647719 0.659111 0.678519 0.686310 0.694444 0.703371 0.725571 0.748046 0.761969 0.771526 0.780213 0.794516 0.809824 0.819135 0.846365 0.851711 0.875296 0.887046 0.933317 0.947195 0.996392 1.000796 1.007458 1.025808 1.047528 1.076019 1.085379 1.125567 1.187135 1.244948 1.297060 1.327868 1.350485 1.365595 1.465970 1.512017 1.546586 1.635758 1.708991 1.737903 5.011760 5.055355 5.115724 7.319475 22.176354 22.471703 22.478757 22.506874 22.588443 22.620838 22.702023 31.286729 31.314425 41.358088 41.390779 41.407973 41.421393 41.450772 41.511578 41.527230 191.553274</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">121.098369 29.115951 29.116515 29.116403 29.116689 29.118650 29.118230 29.117819 22.046599 22.046665 15.953999 15.954165 15.953795 15.952710 15.953990 15.953804 15.958597 18.408566 17.470803 17.476413 17.478401 2.504985 2.504041 2.586481 2.821311 2.818922 2.705933 2.870358 1.615153 1.902651 1.797936 2.214077 2.046884 2.177802 1.690853 2.108758 2.353616 2.252800 1.680063 2.064695 1.881575 1.765233 1.847908 2.253090 2.462215 2.343542 1.364131 2.420737 1.766192 1.239226 1.316494 1.506507 1.539404 2.082145 1.435498 1.493839 2.283307 2.369330 2.326084 2.278740 2.393806 2.260790 2.269734 2.429360 2.593550 2.558655 2.374975 2.326785 2.542762 3.400480 2.047623 2.213461 2.717212 3.057870 2.896618 3.140463 2.142217 3.412341 1.995181 1.784296 2.168692 2.219018 1.638647 2.041113 2.129113 1.505956 2.104678 1.382187 2.097330 2.007108 2.617764 1.492316 1.870986 1.355668 1.340525 1.577249 2.232923 1.415462 1.729725 1.574247 2.098503 2.234506 1.732219 2.087489 2.189562 1.921678 2.439084 1.657221 1.999721 2.442460 1.998747 2.366940 2.040254 2.048188 2.356815 2.498735 2.619186 2.476711 2.554684 2.449676 2.815190 2.802909 2.321424 2.528149 2.234540 2.234333 2.560684 2.516477 2.545291 2.532008 2.538935 2.482450 2.522922 2.449738 2.359560 2.578296 2.538722 2.539092 2.511698 2.520649 2.523116 2.464652 2.683931 2.750002 2.579015 2.768729 2.832103 2.792634 2.816378 2.968805 3.115528 2.962314 3.095457 3.043460 3.013056 2.729988 2.870389 2.731159 2.761213 3.765199 4.634401 3.889270 3.733414 4.584234 4.850615 4.874176 5.009179 5.356182 5.362312 13.839029 13.857207 13.846019 29.727450 57.408728 57.391270 57.409858 57.406228 57.399716 57.397886 57.385767 80.067024 80.067151 105.857621 105.853767 105.851699 105.850072 105.848047 105.838812 105.837563 495.364492</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.298201036256D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3416.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T17:31:35.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O O O O N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">1.144548 -0.413875 -0.495812 -0.520257 -0.153558 -0.142409 -0.158924 -0.155153 0.033085 0.039336 -0.294823 0.510759 -0.186093 -0.475105 0.422110 -0.375606 -0.479288 0.307472 0.336895 0.304426 0.234681 0.269834 0.247755</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="62">-18.83197 -18.81389 -18.80844 -14.25456 -14.25168 -10.04181 -10.03103 -10.02836 -9.99776 -9.99459 -9.99103 -9.96457 -7.93539 -5.95511 -5.95374 -5.95283 -1.15523 -1.15157 -1.02867 -1.00054 -0.99738 -0.94486 -0.92684 -0.88566 -0.81200 -0.78753 -0.71942 -0.70328 -0.67088 -0.62394 -0.61869 -0.57381 -0.54527 -0.52113 -0.51609 -0.51306 -0.50990 -0.50566 -0.48535 -0.48057 -0.46814 -0.46484 -0.44222 -0.43738 -0.41619 -0.41088 -0.40333 -0.40034 -0.36151 -0.32332 -0.31896 -0.31093 -0.30554 -0.30291 -0.29607 -0.29421 -0.29028 -0.28667 -0.28545 -0.27759 -0.27044 -0.26317</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.18602 -0.17615 -0.15229 -0.11446 -0.10448 -0.07776 -0.04528 -0.01798 0.00685 0.03224 0.03717 0.04726 0.08096 0.09607 0.10489 0.11258 0.11872 0.12074 0.15074 0.15873 0.16686 0.17095 0.17501 0.19423 0.20634 0.21515 0.23228 0.24440 0.24817 0.26412 0.26818 0.27178 0.27482 0.29243 0.29564 0.31517 0.32254 0.32758 0.33301 0.33697 0.34810 0.38165 0.40641 0.41968 0.43355 0.43894 0.44809 0.45923 0.49366 0.50189 0.50650 0.51617 0.52466 0.52971 0.54418 0.56385 0.57676 0.58731 0.60087 0.61655 0.62803 0.63399 0.64772 0.65911 0.67852 0.68631 0.69444 0.70337 0.72557 0.74805 0.76197 0.77153 0.78021 0.79452 0.80982 0.81913 0.84636 0.85171 0.87530 0.88705 0.93332 0.94720 0.99639 1.00080 1.00746 1.02581 1.04753 1.07602 1.08538 1.12557 1.18714 1.24495 1.29706 1.32787 1.35049 1.36560 1.46597 1.51202 1.54659 1.63576 1.70899 1.73790 5.01176 5.05536 5.11572 7.31948 22.17635 22.47170 22.47876 22.50687 22.58844 22.62084 22.70202 31.28673 31.31443 41.35809 41.39078 41.40797 41.42139 41.45077 41.51158 41.52723 191.55327</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-88.34531 -18.84417 -18.84163 -18.84086 -18.84079 -18.83197 -18.81389 -18.80844 -14.25456 -14.25168 -10.04181 -10.03103 -10.02836 -9.99776 -9.99459 -9.99103 -9.96457 -7.93539 -5.95511 -5.95374 -5.95283 -1.15523 -1.15157 -1.02867 -1.00054 -0.99738 -0.94486 -0.92684 -0.88566 -0.81200 -0.78753 -0.71942 -0.70328 -0.67088 -0.62394 -0.61869 -0.57381 -0.54527 -0.52113 -0.51609 -0.51306 -0.50990 -0.50566 -0.48535 -0.48057 -0.46814 -0.46484 -0.44222 -0.43738 -0.41619 -0.41088 -0.40333 -0.40034 -0.36151 -0.32332 -0.31896 -0.31093 -0.30554 -0.30291 -0.29607 -0.29421 -0.29028 -0.28667 -0.28545 -0.27759 -0.27044 -0.26317 -0.18602 -0.17615 -0.15229 -0.11446 -0.10448 -0.07776 -0.04528 -0.01798 0.00685 0.03224 0.03717 0.04726 0.08096 0.09607 0.10489 0.11258 0.11872 0.12074 0.15074 0.15873 0.16686 0.17095 0.17501 0.19423 0.20634 0.21515 0.23228 0.24440 0.24817 0.26412 0.26818 0.27178 0.27482 0.29243 0.29564 0.31517 0.32254 0.32758 0.33301 0.33697 0.34810 0.38165 0.40641 0.41968 0.43355 0.43894 0.44809 0.45923 0.49366 0.50189 0.50650 0.51617 0.52466 0.52971 0.54418 0.56385 0.57676 0.58731 0.60087 0.61655 0.62803 0.63399 0.64772 0.65911 0.67852 0.68631 0.69444 0.70337 0.72557 0.74805 0.76197 0.77153 0.78021 0.79452 0.80982 0.81913 0.84636 0.85171 0.87530 0.88705 0.93332 0.94720 0.99639 1.00080 1.00746 1.02581 1.04753 1.07602 1.08538 1.12557 1.18714 1.24495 1.29706 1.32787 1.35049 1.36560 1.46597 1.51202 1.54659 1.63576 1.70899 1.73790 5.01176 5.05536 5.11572 7.31948 22.17635 22.47170 22.47876 22.50687 22.58844 22.62084 22.70202 31.28673 31.31443 41.35809 41.39078 41.40797 41.42139 41.45077 41.51158 41.52723 191.55327</array>
                        <matrix cols="190"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74109 1.22729 0.97871 1.00417 1.16214 0.55800 1.79681 1.79655 1.79574 0.20980 0.20810 0.20955 0.68952 0.70450 0.67637 0.50285 0.27891 0.43590 1.13273 0.85902 0.97250 0.94534 1.08022 1.29139 0.92489 0.33119 0.47203 0.36556 1.13291 0.85882 0.98738 1.02023 1.13576 1.10359 1.00784 0.44072 0.41448 0.37099 1.13288 0.85883 0.98556 1.01015 1.22655 0.82818 1.20427 0.48864 0.28046 0.47436 1.13279 0.85878 0.99523 0.93236 1.25320 0.98792 1.03817 0.37850 0.23596 0.35753 1.13277 0.85877 0.99256 0.94096 0.89320 1.36657 1.02332 0.17357 0.43594 0.34841 1.13278 0.85878 0.99475 0.93043 1.21680 1.03052 1.03259 0.35813 0.26222 0.36172 1.13278 0.85878 0.99519 0.93090 1.32351 0.92825 1.02763 0.41529 0.20509 0.35778 1.15964 0.83048 0.89352 0.64462 0.96177 0.97922 0.97326 0.09752 0.14096 0.29826 1.15966 0.83047 0.89533 0.64179 0.99893 0.94624 0.96539 0.17817 0.05034 0.30737 1.17448 0.81379 0.74597 0.65994 0.81216 0.92743 0.80435 0.01473 0.07540 0.22106 1.17438 0.81385 0.76397 0.39724 0.89447 0.83510 0.84281 -0.25130 -0.16642 0.19640 1.17439 0.81402 0.75810 0.57010 0.91289 0.96412 0.73820 -0.11212 0.12582 0.20771 1.17436 0.81395 0.75844 0.60301 0.90611 0.98170 0.73243 0.14764 0.16072 0.18513 1.17442 0.81394 0.77199 0.36723 0.78423 0.95535 0.82882 -0.07741 -0.27895 0.21883 1.17441 0.81400 0.76051 0.57851 0.93910 0.94287 0.72345 0.13188 0.11234 0.19373 1.17437 0.81439 0.75431 0.67444 0.73269 0.92380 0.97430 0.06553 0.16778 0.19948 0.49853 0.18137 0.49359 0.16290 0.50224 0.18843 0.51154 0.24977 0.50574 0.22267 0.50573 0.24378</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O O O O N N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">1.024000 -0.374860 -0.472719 -0.489870 -0.170425 -0.166081 -0.178735 -0.175202 0.020734 0.026315 -0.249315 0.499500 -0.153234 -0.463491 0.441555 -0.370796 -0.481082 0.320104 0.343507 0.309321 0.238690 0.271591 0.250494</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">1.80739631e-01 5.32724132e-01 7.03529077e-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">0.4594 1.3540 1.7882</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2896</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.8539 -115.4838 -105.6138</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9002 10.9253 -0.3141</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.8701 -2.4999 7.3700 -5.9002 10.9253 -0.3141</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">85.5263 -34.3149 11.5902 -53.9117 -24.4201 38.0395 -33.0998 -25.2880 4.7984 1.8981</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4585.2302 -1484.3136 -348.4568 -121.1086 218.5395 -196.3858 60.0653 30.3060 47.6217 -1045.8728 -764.9429 -293.3248 25.9700 9.8214 -56.2953</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">-1302.9782065</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.399E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.22E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.620791,-1.8586452,5.4794362,-4.3866775,8.1226679,-0.2335238</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6N2O7S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1807396 0.5327241 0.7035291</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="2.33904596"
                        y3="1.11688357"
                        z3="-0.45858351">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000175790 0.000069838 0.000636761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000144568 0.000032320 -0.000272234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000187387 -0.000275086 -0.000319805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006129 0.000151054 -0.000073148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000048932 0.000126741 0.000019785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000294977 -0.000020086 -0.000049487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000055488 -0.000082550 0.000002161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000031938 0.000105923 -0.000012125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000271153 -0.000095498 0.000043331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000044365 -0.000009540 0.000027036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030811 0.000025696 0.000022856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000049696 -0.000029587 -0.000046437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000037816 -0.000004522 0.000001984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000017610 0.000045999 0.000014502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000081500 -0.000011804 0.000009847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000032428 -0.000004140 -0.000018520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000081830 -0.000000147 0.000028653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002275 0.000004398 0.000001173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000522 -0.000005341 0.000009077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000009476 0.000000884 0.000009693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022333 0.000005182 -0.000002080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014201 -0.000007715 -0.000013245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004138 -0.000022021 -0.000019779</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.95838124"
                        y3="0.84088223"
                        z3="1.2703011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.07849783"
                        y3="0.16996421"
                        z3="-1.53567129"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.3069295"
                        y3="2.71419503"
                        z3="-0.70586539"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.20716439"
                        y3="-3.02394532"
                        z3="-0.1481155"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.04612033"
                        y3="-1.7430981"
                        z3="0.27590876"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.48423894"
                        y3="1.14504383"
                        z3="0.13928898"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.17944292"
                        y3="-1.11470943"
                        z3="0.2735598"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.79538969"
                        y3="-1.89263237"
                        z3="0.02462176"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.74465939"
                        y3="0.09116703"
                        z3="0.15895907"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.48273224"
                        y3="0.64171445"
                        z3="-0.18334033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.04653565"
                        y3="-0.66137649"
                        z3="-0.04906679"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.36441589"
                        y3="1.76296037"
                        z3="-0.20373311"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4396378"
                        y3="-0.84841717"
                        z3="0.05295033"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.26827024"
                        y3="0.28667059"
                        z3="0.03965753"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.7582054"
                        y3="1.59383273"
                        z3="-0.08351928"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.28234988"
                        y3="0.18112108"
                        z3="1.3172089"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.08069137"
                        y3="2.7566152"
                        z3="-0.3248901"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.85565662"
                        y3="-1.85550074"
                        z3="0.14448431"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.4424123"
                        y3="2.44598627"
                        z3="-0.08937856"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.08702979"
                        y3="0.88310227"
                        z3="1.03856403"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.30408674"
                        y3="-0.71914174"
                        z3="0.67988514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.37385616"
                        y3="-0.10971751"
                        z3="2.37757413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1490999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6N2O7S/c1-16-17(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,14,15,12,11,10,9,7,8,5,6,3,4,2,1/E:(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,14.1,15.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s9s11;s11;s12;s10s14;s13s15;s2;s13;s14;s16;s17;s17;s17;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284570</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6N2O7S)]</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="2.33905"
                        y3="1.11688"
                        z3="-0.45858"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.95838"
                        y3="0.84088"
                        z3="1.2703"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.0785"
                        y3="0.16996"
                        z3="-1.53567"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.30693"
                        y3="2.7142"
                        z3="-0.70587"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.20716"
                        y3="-3.02394"
                        z3="-0.14812"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.04612"
                        y3="-1.7431"
                        z3="0.27591"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.48424"
                        y3="1.14504"
                        z3="0.13929"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.17944"
                        y3="-1.11471"
                        z3="0.27356"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.79539"
                        y3="-1.89263"
                        z3="0.02462"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.74466"
                        y3="0.09117"
                        z3="0.15896"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.48273"
                        y3="0.64171"
                        z3="-0.18334"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.04654"
                        y3="-0.66138"
                        z3="-0.04907"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.36442"
                        y3="1.76296"
                        z3="-0.20373"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.43964"
                        y3="-0.84842"
                        z3="0.05295"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.26827"
                        y3="0.28667"
                        z3="0.03966"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.75821"
                        y3="1.59383"
                        z3="-0.08352"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.28235"
                        y3="0.18112"
                        z3="1.31721"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.08069"
                        y3="2.75662"
                        z3="-0.32489"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.85566"
                        y3="-1.8555"
                        z3="0.14448"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.44241"
                        y3="2.44599"
                        z3="-0.08938"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.08703"
                        y3="0.8831"
                        z3="1.03856"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.30409"
                        y3="-0.71914"
                        z3="0.67989"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.37386"
                        y3="-0.10972"
                        z3="2.37757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
               </bondArray>
               <formula concise="C7H6N2O7S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1490999999999</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/C7H6N2O7S/c1-16-17(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,14,15,12,11,10,9,7,8,5,6,3,4,2,1/E:(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,14.1,15.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s9s11;s11;s12;s10s14;s13s15;s2;s13;s14;s16;s17;s17;s17;/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-24802.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=000284570-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284570</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000657 0.000126 0.063931 0.014445</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.507573e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1369.0917111566</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="2.339046"
                                 y3="1.116884"
                                 z3="-0.458584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.958381"
                                 y3="0.840882"
                                 z3="1.270301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.078498"
                                 y3="0.169964"
                                 z3="-1.535671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.30693"
                                 y3="2.714195"
                                 z3="-0.705865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.207164"
                                 y3="-3.023945"
                                 z3="-0.148115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.04612"
                                 y3="-1.743098"
                                 z3="0.275909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.484239"
                                 y3="1.145044"
                                 z3="0.139289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.179443"
                                 y3="-1.114709"
                                 z3="0.27356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.79539"
                                 y3="-1.892632"
                                 z3="0.024622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.744659"
                                 y3="0.091167"
                                 z3="0.158959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.482732"
                                 y3="0.641714"
                                 z3="-0.18334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.046536"
                                 y3="-0.661376"
                                 z3="-0.049067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.364416"
                                 y3="1.76296"
                                 z3="-0.203733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.439638"
                                 y3="-0.848417"
                                 z3="0.05295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.26827"
                                 y3="0.286671"
                                 z3="0.039658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.758205"
                                 y3="1.593833"
                                 z3="-0.083519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.28235"
                                 y3="0.181121"
                                 z3="1.317209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.080691"
                                 y3="2.756615"
                                 z3="-0.32489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.855657"
                                 y3="-1.855501"
                                 z3="0.144484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.442412"
                                 y3="2.445986"
                                 z3="-0.089379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.08703"
                                 y3="0.883102"
                                 z3="1.038564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.304087"
                                 y3="-0.719142"
                                 z3="0.679885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.373856"
                                 y3="-0.109718"
                                 z3="2.377574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1490999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N2O7S/c1-16-17(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,14,15,12,11,10,9,7,8,5,6,3,4,2,1/E:(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,14.1,15.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s9s11;s11;s12;s10s14;s13s15;s2;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 1.857094 0.000000 1.613556 2.887566 0.000000 1.616658 2.799808 2.785140 0.000000 4.667738 4.951564 4.513416 6.135662 0.000000 2.967285 2.915131 2.829741 4.571582 2.280817 0.000000 6.849486 7.534208 7.807129 7.021146 6.282701 7.141822 0.000000 6.928690 7.467688 7.589559 7.595579 4.802636 6.257197 2.284166 0.000000 3.416657 3.701668 3.449840 4.903185 1.286747 1.284458 6.092217 5.041438 0.000000 6.200397 6.835781 7.030893 6.652062 5.041341 6.075469 1.287642 1.286976 4.956365 0.000000 1.935832 2.877773 2.964684 2.809966 3.676171 2.888325 5.002822 5.002965 2.562013 4.276810 0.000000 3.003484 3.609299 3.559067 4.167093 2.378215 2.378012 4.794981 4.170194 1.493406 3.779644 1.412869 0.000000 2.791249 3.750198 4.020616 2.879770 4.821230 4.281727 4.180003 4.802418 3.841959 3.788467 1.405442 2.449974 0.000000 4.289817 4.866030 4.896363 5.225397 2.735929 3.605645 3.640184 2.761542 2.467091 2.491421 2.443733 1.409299 2.835715 0.000000 4.707957 5.398103 5.575232 5.232698 4.138020 4.773860 2.378497 2.381419 3.759734 1.494048 2.782768 2.417182 2.421431 1.405430 0.000000 4.141934 4.964468 5.246889 4.262376 5.019036 5.073183 2.771699 3.650493 4.322960 2.502559 2.436861 2.831425 1.409150 2.466717 1.408549 0.000000 2.793837 1.479993 3.096499 3.796258 5.387649 3.128522 8.897737 8.623823 4.257948 8.110642 4.111069 4.616900 5.138863 5.949743 6.674871 6.359725 0.000000 2.794058 3.807331 4.140483 2.259000 5.784645 4.946846 4.863251 5.787403 4.716826 4.687433 2.157424 3.431461 1.095513 3.930702 3.427993 2.189032 5.194574 0.000000 5.176321 5.631421 5.592076 6.239579 2.388746 3.905608 3.989078 2.442420 2.654015 2.712573 3.436803 2.176308 3.929162 1.093466 2.184065 3.458235 6.572537 5.024079 0.000000 4.976461 5.796003 6.144305 4.796691 6.078145 6.150511 2.431830 3.978385 5.414791 2.702349 3.438124 3.923971 2.190358 3.446579 2.170165 1.092858 7.233984 2.553038 4.347616 0.000000 3.138076 2.141642 3.342073 3.758309 6.362886 4.089707 9.616990 9.510205 5.210657 8.910645 4.769788 5.470087 5.660010 6.824001 7.446743 6.972908 1.103599 5.516565 7.516663 7.772217 0.000000 2.920358 2.143173 2.683518 4.206750 4.773100 2.511991 9.000117 8.502462 3.757313 8.106188 4.147269 4.411647 5.360647 5.779285 6.679628 6.533301 1.103235 5.561253 6.286526 7.491665 1.819021 0.000000 3.699837 2.033043 4.131545 4.664147 5.677424 3.535998 9.222266 8.865428 4.639028 8.418604 4.718451 5.072749 5.711505 6.304464 7.052717 6.823579 1.103329 5.826701 6.844069 7.686286 1.813079 1.805108 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6N2O7S</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="-2.143794"
                                 y3="-0.865441"
                                 z3="-0.371196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.73893"
                                 y3="-0.378795"
                                 z3="1.319302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.813301"
                                 y3="0.024208"
                                 z3="-1.539036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.22915"
                                 y3="-2.477248"
                                 z3="-0.462703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.28622"
                                 y3="3.1191"
                                 z3="-0.450212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.641088"
                                 y3="2.023144"
                                 z3="0.085035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.659872"
                                 y3="-1.334053"
                                 z3="0.265976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.521677"
                                 y3="0.944283"
                                 z3="0.179386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.383099"
                                 y3="2.055851"
                                 z3="-0.172308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.999539"
                                 y3="-0.232016"
                                 z3="0.179396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.257284"
                                 y3="-0.502761"
                                 z3="-0.13247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.366234"
                                 y3="0.765036"
                                 z3="-0.121754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.50539"
                                 y3="-1.679599"
                                 z3="-0.039476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.769432"
                                 y3="0.858784"
                                 z3="-0.030258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.512635"
                                 y3="-0.329753"
                                 z3="0.071035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.907985"
                                 y3="-1.60192"
                                 z3="0.071868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.010927"
                                 y3="0.377374"
                                 z3="1.294562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.011499"
                                 y3="-2.645126"
                                 z3="-0.066567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.258256"
                                 y3="1.836897"
                                 z3="-0.034117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.527895"
                                 y3="-2.49834"
                                 z3="0.15237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.865257"
                                 y3="-0.287611"
                                 z3="1.080449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.967482"
                                 y3="1.210857"
                                 z3="0.573072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.079458"
                                 y3="0.775439"
                                 z3="2.321296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                        </bondArray>
                        <formula concise="C7H6N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1490999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6N2O7S/c1-16-17(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,13,14,15,12,11,10,9,7,8,5,6,3,4,2,1/E:(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,14.1,15.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s9s11;s11;s12;s10s14;s13s15;s2;s13;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7652743 0.2594116 0.2110202</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= 7021 NPrTT= 36420 LenC2= 6153 LenP2D= 20055.</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= 190 RedAO= T EigKep= 4.46D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 183 183 183 183 MxSgAt= 23 MxSgA2= 23.</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">-1302.07058483156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.96112743470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.109457396853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.16395299181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.797174442889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.84132366253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.677370670715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1301.45133368780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.389989974723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.95330033410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.501966646290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.94305023760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010250096497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.88438485552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058665382078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97235684154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087971986017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97795795408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005601112541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97804711635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089162276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97809317455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046058196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97809944186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006267308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819101153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091569668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97810008730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090924229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819033828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090250980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819607190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005733626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819678106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000709153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819689623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819692383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819692876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819692981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819693003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819693005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1302.97819693006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1302.97819693</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.298201084577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.804161104439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.833890111776e+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=168242909.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129484 IEndB=      129484 NGot=   939524096 MDV=   774765028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765028 LenY=   774728487</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=  18145 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523672 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=168120556.</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= 18145 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 1.14D-14 1.39D-09 XBig12= 6.25D+02 9.35D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 1.14D-14 1.39D-09 XBig12= 9.00D+02 6.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 1.14D-14 1.39D-09 XBig12= 2.26D+00 2.64D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 1.14D-14 1.39D-09 XBig12= 3.34D-03 6.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.14D-14 1.39D-09 XBig12= 1.47D-06 1.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.14D-14 1.39D-09 XBig12= 1.55D-10 9.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.14D-14 1.39D-09 XBig12= 4.11D-14 2.28D-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 366 with 72 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 152.05 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">216.990 -3.856 158.109 -2.696 -1.046 81.057</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">439.499 6.691 473.760 -0.532 -20.923 196.067</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">PT1257.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T17:36:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-88.34531 -18.84415 -18.84163 -18.84087 -18.84079 -18.83198 -18.81388 -18.80845 -14.25456 -14.25168 -10.04181 -10.03103 -10.02836 -9.99776 -9.99459 -9.99103 -9.96457 -7.93540 -5.95512 -5.95374 -5.95284 -1.15523 -1.15157 -1.02867 -1.00054 -0.99738 -0.94487 -0.92685 -0.88566 -0.81200 -0.78753 -0.71942 -0.70328 -0.67088 -0.62394 -0.61870 -0.57381 -0.54527 -0.52113 -0.51609 -0.51306 -0.50990 -0.50566 -0.48536 -0.48057 -0.46814 -0.46484 -0.44222 -0.43738 -0.41620 -0.41088 -0.40333 -0.40034 -0.36151 -0.32333 -0.31896 -0.31093 -0.30554 -0.30291 -0.29608 -0.29421 -0.29028 -0.28668 -0.28545 -0.27759 -0.27044 -0.26318</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.18602 -0.17615 -0.15229 -0.11447 -0.10448 -0.07777 -0.04528 -0.01796 0.00685 0.03224 0.03717 0.04724 0.08096 0.09606 0.10489 0.11257 0.11871 0.12074 0.15074 0.15872 0.16685 0.17096 0.17502 0.19424 0.20638 0.21516 0.23227 0.24439 0.24817 0.26411 0.26819 0.27177 0.27477 0.29242 0.29564 0.31515 0.32255 0.32757 0.33294 0.33695 0.34811 0.38166 0.40640 0.41970 0.43354 0.43893 0.44809 0.45923 0.49366 0.50189 0.50647 0.51617 0.52467 0.52971 0.54418 0.56385 0.57676 0.58732 0.60086 0.61655 0.62802 0.63399 0.64772 0.65912 0.67851 0.68630 0.69446 0.70337 0.72556 0.74803 0.76198 0.77153 0.78022 0.79450 0.80983 0.81914 0.84635 0.85173 0.87530 0.88704 0.93333 0.94716 0.99639 1.00081 1.00747 1.02583 1.04751 1.07607 1.08540 1.12560 1.18716 1.24497 1.29705 1.32787 1.35047 1.36559 1.46597 1.51203 1.54656 1.63576 1.70899 1.73790 5.01176 5.05534 5.11573 7.31948 22.17636 22.47170 22.47876 22.50688 22.58844 22.62084 22.70203 31.28673 31.31442 41.35809 41.39078 41.40797 41.42140 41.45076 41.51158 41.52723 191.55327</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O O O O N N C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">1.024297 -0.374920 -0.472802 -0.489840 -0.170437 -0.166065 -0.178727 -0.175197 0.020768 0.026309 -0.249503 0.499540 -0.153314 -0.463378 0.441496 -0.370762 -0.481147 0.320130 0.343432 0.309288 0.238711 0.271606 0.250512</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O O O O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">1.024297 -0.374920 -0.472802 -0.489840 -0.170437 -0.166065 -0.178727 -0.175197 0.020768 0.026309 -0.249503 0.499540 0.166816 -0.119946 0.441496 -0.061473 0.279683</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">-2.18494079e-01 -4.47390411e-01 7.50566223e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16990062e+02 -3.85558177e+00 1.58108635e+02 -2.69551470e+00 -1.04610286e+00 8.10565084e+01</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">-5.6251 -2.1249 -0.0016 -0.0016 -0.0011 4.8454 25.9736 41.2339 51.1990</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">25.8942 41.2281 51.1971 84.2580 96.8355 106.6058 130.9053 147.0689 150.4589 157.8178 184.7338 207.5711 238.4347 265.0054 306.5937 321.7582 334.3625 373.4826 409.0719 432.8513 469.7037 484.4225 505.9032 528.2174 575.8316 640.1003 647.5934 688.7742 719.1542 738.4924 757.7409 834.1820 858.0811 879.0167 907.8827 961.4816 966.6187 994.0350 1010.3125 1069.1353 1102.0067 1115.4847 1116.2333 1142.5910 1200.9992 1213.5334 1238.8640 1364.2107 1385.8141 1406.4098 1408.9873 1413.2705 1434.1707 1440.5094 1468.8421 1584.2954 1597.8091 2988.1055 3104.1022 3110.4845 3149.2801 3183.2079 3189.9611</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">11.8236 6.9489 12.8385 3.6753 1.5487 2.1655 7.6677 12.1067 6.8632 11.5948 10.6676 6.0446 11.3203 9.3228 7.7935 10.8274 12.8239 8.8200 8.5056 3.8229 8.5372 8.7049 8.1460 7.6665 6.1696 7.8016 8.0438 11.6952 5.0054 5.1940 13.0632 15.1479 9.0801 1.3661 8.8776 15.9423 1.5089 7.6314 1.3632 1.5384 1.3028 5.1195 1.3533 1.4089 11.0000 10.9038 1.4088 4.5573 11.4720 1.6968 2.3115 9.3204 1.0521 2.6999 1.0579 7.1549 8.8471 1.0271 1.1066 1.1036 1.0913 1.0921 1.0951</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0047 0.0070 0.0198 0.0154 0.0086 0.0145 0.0774 0.1543 0.0915 0.1701 0.2145 0.1534 0.3792 0.3858 0.4316 0.6604 0.8447 0.7249 0.8386 0.4220 1.1097 1.2035 1.2284 1.2603 1.2053 1.8833 1.9876 3.2690 1.5252 1.6690 4.4192 6.2105 3.9391 0.6219 4.3113 8.6832 0.8307 4.4428 0.8198 1.0361 0.9321 3.7533 0.9934 1.0837 9.3482 9.4609 1.2739 4.9971 12.9807 1.9775 2.7037 10.9682 1.2750 3.3008 1.3448 10.5810 13.3077 5.4031 6.2824 6.2909 6.3773 6.5202 6.5655</array>
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                        inline="InChI=1S/C7H6N2O7S/c1-16-17(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3">
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         </module>
      </module>
   </module>
</module>
