<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104104</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="3.5561" y3="0.4480" z3="0.0669"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.0832"
                        y3="-0.0044"
                        z3="-1.4112"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.8831"
                        y3="3.3485"
                        z3="0.0263"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.4884"
                        y3="0.4768"
                        z3="-0.0359"/>
                  <atom elementType="O" id="a5" x3="3.7535" y3="1.8844" z3="0.1711"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.1253"
                        y3="-0.4573"
                        z3="1.0502"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.6814"
                        y3="1.9072"
                        z3="-0.0040"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.2189"
                        y3="-2.2427"
                        z3="0.0378"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9537"
                        y3="-0.2624"
                        z3="0.0073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0718"
                        y3="-1.3701"
                        z3="0.0131"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4142"
                        y3="1.0357"
                        z3="0.0205"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3396"
                        y3="-0.4976"
                        z3="-0.0115"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.3144"
                        y3="-1.1493"
                        z3="0.0319"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8296"
                        y3="0.1464"
                        z3="0.0448"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9695"
                        y3="1.2404"
                        z3="0.0391"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.5974"
                        y3="-2.6717"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3226"
                        y3="2.2030"
                        z3="0.0145"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.8490"
                        y3="-1.8003"
                        z3="-0.0244"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.2739"
                        y3="0.6492"
                        z3="-0.0177"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.9754"
                        y3="-2.8836"
                        z3="-0.0186"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3581"
                        y3="2.2543"
                        z3="0.0461"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0230"
                        y3="-3.5620"
                        z3="0.0032"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9188"
                        y3="-1.9895"
                        z3="-0.0389"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3682"
                        y3="-3.8964"
                        z3="-0.0286"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.3145"
                        y3="2.7023"
                        z3="-0.0084"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.9044"
                        y3="-3.2005"
                        z3="0.0371"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.2161"
                        y3="-2.0806"
                        z3="0.0253"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7026"
                        y3="0.4994"
                        z3="-2.1687"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 N 2 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.20379999999983</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/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4,14,17H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,18,15,10,12,11,14,9,13,19,17,8,7,4,3,2,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s10;s3s7s11;s12;s4s7s12;s16s18;s15;s16;s18;s20;s7;s8;s8;s2;/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-24216.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=000104104.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104104</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 5 6 14 28 17 19 17 19 25 13 26 27 10 11 12 13 16 15 17 18 19 14 15 21 20 22 20 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.6332 1.4536 1.4527 1.7528 0.9861 1.227 1.2268 1.3907 1.3906 1.0164 1.419 1.0081 1.0104 1.4159 1.4058 1.4058 1.4038 1.4038 1.3989 1.4791 1.3988 1.4792 1.3944 1.3916 1.0858 1.3943 1.0851 1.3917 1.0865 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 2 2 5 5 6 1 17 17 19 13 13 26 10 10 11 9 9 13 9 9 15 9 9 18 8 8 10 1 1 13 11 11 14 10 10 20 3 3 7 12 12 20 4 4 7 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">5 6 14 6 14 14 28 19 25 25 26 27 27 11 12 12 13 16 16 15 17 17 18 19 19 10 14 14 13 15 15 14 21 21 20 22 22 7 11 11 20 23 23 7 12 12 18 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">107.1436 108.271 105.0006 120.9342 107.7397 106.693 115.4121 127.5044 116.2483 116.2472 122.2228 120.3595 117.4081 118.9025 118.8938 122.2037 119.4753 119.4812 121.0434 120.987 119.5374 119.4756 120.9927 119.5384 119.4688 120.5489 118.7132 120.7379 121.5964 118.2661 120.1375 119.7596 119.3877 120.8524 120.7353 123.1365 116.1283 123.2755 121.1147 115.6098 119.755 121.3902 118.8548 123.3031 121.0906 115.6063 120.1419 119.944 119.9141</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">5 6 14 2 2 5 5 6 6 19 19 25 25 17 17 25 25 26 26 27 27 11 11 12 12 10 10 12 12 10 10 11 11 9 9 16 16 9 9 13 13 9 9 17 17 9 9 15 15 9 9 19 19 9 9 18 18 8 8 10 10 1 1 13 13 10 10 22 22 12 12 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">2 2 2 14 14 14 14 14 14 17 17 17 17 19 19 19 19 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">28 28 28 13 15 13 15 13 15 3 11 3 11 4 12 4 12 10 14 10 14 13 16 13 16 15 17 15 17 18 19 18 19 8 14 8 14 20 22 20 22 14 21 14 21 3 7 3 7 20 23 20 23 4 7 4 7 1 15 1 15 11 21 11 21 18 24 18 24 16 24 16 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-52.6329 175.4264 61.7459 69.9453 -109.9987 -176.0931 3.9628 -44.8394 135.2166 -179.9677 -0.019 0.0596 -179.9917 -179.8813 0.0093 0.0913 179.9819 -0.5532 179.4623 178.2885 -1.696 0.0046 -179.9972 -179.9969 0.0013 -0.0004 179.9931 -179.9989 -0.0053 -0.0014 179.9966 179.9971 -0.0049 -179.9878 -0.0037 0.014 179.9982 -0.0006 179.9789 179.9975 -0.023 -0.0048 179.8248 -179.9984 -0.1688 179.9661 0.0163 -0.0402 -179.9901 0.0007 179.9969 -179.9973 -0.0011 179.8968 0.0036 -0.1052 -179.9984 0.0399 179.9829 -179.9446 -0.0015 179.9507 0.1236 0.0058 -179.8213 -0.0001 179.9992 -179.981 0.0183 0.0 -179.9993 -179.9963 0.0044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">162</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9870 NPrTT= 51164 LenC2= 8685 LenP2D= 28659.</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= 224 RedAO= T EigKep= 1.50D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 162</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="78">0.00145 0.00505 0.01389 0.01465 0.01539 0.01678 0.01764 0.01775 0.01815 0.01853 0.01923 0.01989 0.02045 0.02060 0.02099 0.02145 0.02151 0.02179 0.02184 0.02269 0.04051 0.04118 0.04183 0.08978 0.10929 0.11538 0.15345 0.15921 0.16000 0.16006 0.16013 0.16039 0.16399 0.16624 0.18547 0.19432 0.22041 0.22295 0.23533 0.23583 0.24240 0.24453 0.24952 0.25003 0.25006 0.25170 0.26159 0.27568 0.30602 0.33391 0.34670 0.34942 0.35228 0.35258 0.35347 0.35644 0.39824 0.40522 0.42305 0.42659 0.43681 0.44545 0.44948 0.45430 0.45564 0.45748 0.46197 0.46342 0.46592 0.46690 0.46956 0.50123 0.51884 0.64689 0.65825 0.78721 0.90452 0.92409</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.37685759D-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">0.00114694 0.00000463 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000414 0.00000053 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">3.50650 3.04705 3.08852 3.50770 1.89361 2.38886 2.39004 2.67652 2.66128 1.94073 2.58449 1.91949 1.95200 2.72416 2.71643 2.71020 2.76756 2.69885 2.63996 2.79847 2.65116 2.82030 2.69397 2.65979 2.07163 2.64962 2.07054 2.68037 2.06892 2.06753 1.89199 1.87824 1.68950 2.08540 1.95179 1.92296 1.87861 2.22976 2.02382 2.02961 2.11536 2.07994 2.08552 2.10573 2.07816 2.09926 2.08784 2.07192 2.12343 2.08957 2.11353 2.08003 2.10878 2.10117 2.07323 2.11974 2.13481 2.02846 2.10913 2.00782 2.16561 2.08904 2.08012 2.11392 2.11576 2.11108 2.05634 2.09823 2.17720 2.00776 2.09545 2.06536 2.12237 2.10652 2.16179 2.01488 2.09630 2.09240 2.09449 0.95114 -1.32708 2.97125 1.60500 -1.50014 -2.70647 0.47157 -0.34322 2.83483 3.14140 0.00014 0.00013 -3.14113 -3.14059 0.00111 0.00068 -3.14081 0.02947 -3.13311 -3.03801 0.08260 -0.00949 3.13560 3.14026 0.00217 0.01722 -3.13574 -3.13263 -0.00242 -0.00398 3.13719 -3.13744 0.00374 3.12298 0.00116 -0.02222 3.13914 0.00084 -3.14115 -3.13718 0.00402 -0.01632 3.14076 3.13642 0.01033 -3.14078 0.00046 -0.01050 3.13074 0.00273 -3.14037 -3.13844 0.00163 3.13868 -0.00302 -0.00333 3.13816 0.05938 -3.12209 -3.10216 -0.00045 3.11198 -0.04541 0.00818 3.13397 -0.00213 3.14101 3.13984 -0.00020 0.00034 3.14038 -3.13969 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">0.00015 0.00010 -0.00047 0.00002 0.00007 0.00008 0.00015 0.00000 -0.00010 -0.00004 0.00000 -0.00002 -0.00002 -0.00014 0.00000 -0.00004 0.00009 -0.00005 0.00003 -0.00015 0.00002 -0.00012 -0.00010 -0.00014 -0.00003 -0.00002 -0.00004 -0.00009 -0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00007 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00005 -0.00007 -0.00005 -0.00002 0.00008 0.00000 -0.00001 0.00001 0.00004 0.00004 -0.00008 -0.00012 0.00003 0.00009 0.00000 0.00006 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00005 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">-0.00006 0.00038 -0.00035 0.00047 0.00002 0.00000 0.00001 -0.00002 -0.00007 -0.00002 0.00002 -0.00002 0.00000 -0.00007 -0.00002 -0.00002 0.00002 -0.00003 0.00004 -0.00007 0.00000 -0.00003 -0.00008 -0.00007 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00030 0.00010 0.00037 -0.00007 0.00010 -0.00011 0.00008 -0.00004 0.00000 0.00004 0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00007 -0.00004 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00011 -0.00010 0.00007 -0.00018 0.00011 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00892 -0.00869 -0.00875 0.00135 0.00136 0.00123 0.00124 0.00111 0.00113 -0.00042 0.00000 -0.00043 -0.00002 -0.00081 0.00039 -0.00079 0.00041 0.00025 0.00021 -0.00017 -0.00022 -0.00015 -0.00016 -0.00010 -0.00011 -0.00003 0.00019 -0.00008 0.00013 0.00009 0.00023 0.00015 0.00028 0.00019 0.00024 0.00020 0.00025 0.00007 0.00014 0.00006 0.00013 0.00011 0.00030 -0.00010 0.00009 0.00016 -0.00028 0.00038 -0.00006 -0.00003 0.00002 -0.00017 -0.00012 0.00072 -0.00052 0.00085 -0.00039 -0.00009 -0.00011 -0.00014 -0.00016 -0.00003 -0.00023 -0.00002 -0.00021 -0.00001 -0.00001 -0.00008 -0.00008 -0.00001 -0.00001 -0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00022 -0.00017 -0.00060 -0.00011 0.00008 0.00017 0.00023 0.00008 -0.00011 -0.00006 -0.00009 -0.00001 -0.00006 -0.00019 0.00012 0.00000 0.00029 -0.00004 0.00002 -0.00037 0.00006 -0.00031 -0.00012 -0.00021 -0.00003 -0.00004 -0.00006 -0.00011 -0.00002 -0.00004 0.00056 0.00021 -0.00034 -0.00028 -0.00011 -0.00002 0.00036 -0.00010 0.00002 0.00008 0.00031 0.00001 -0.00033 0.00014 -0.00014 0.00000 0.00003 0.00013 -0.00016 -0.00020 -0.00005 0.00025 0.00004 -0.00003 -0.00001 0.00020 0.00012 -0.00028 -0.00064 0.00035 0.00029 0.00002 0.00040 -0.00041 0.00003 -0.00011 0.00008 -0.00015 0.00006 0.00009 0.00005 -0.00019 0.00014 -0.00008 -0.00002 0.00010 -0.00011 0.00010 0.00001 0.00090 0.00071 0.00081 -0.00241 -0.00215 -0.00198 -0.00171 -0.00249 -0.00222 -0.00017 0.00016 -0.00024 0.00009 -0.00010 -0.00038 -0.00004 -0.00031 0.00045 0.00267 0.00064 0.00287 0.00053 0.00024 0.00046 0.00017 0.00018 -0.00034 0.00026 -0.00027 0.00009 0.00010 0.00002 0.00003 0.00086 -0.00124 0.00117 -0.00093 -0.00035 -0.00008 -0.00065 -0.00038 -0.00015 -0.00076 0.00037 -0.00024 0.00053 0.00019 0.00000 -0.00034 -0.00018 -0.00010 -0.00019 -0.00011 -0.00001 0.00027 0.00000 0.00029 -0.00050 -0.00079 0.00162 0.00133 -0.00095 -0.00032 -0.00065 -0.00002 0.00026 0.00027 0.00000 0.00001 0.00000 -0.00001 -0.00008 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00027 0.00021 -0.00096 0.00037 0.00011 0.00017 0.00024 0.00006 -0.00017 -0.00008 -0.00008 -0.00003 -0.00007 -0.00026 0.00010 -0.00002 0.00032 -0.00007 0.00005 -0.00043 0.00007 -0.00034 -0.00020 -0.00028 -0.00005 -0.00004 -0.00008 -0.00014 -0.00003 -0.00005 0.00027 0.00031 0.00003 -0.00035 -0.00001 -0.00013 0.00044 -0.00015 0.00002 0.00012 0.00032 -0.00001 -0.00029 0.00016 -0.00015 -0.00001 0.00007 0.00016 -0.00023 -0.00024 -0.00006 0.00029 0.00003 -0.00004 0.00001 0.00018 0.00022 -0.00037 -0.00057 0.00016 0.00039 -0.00001 0.00039 -0.00037 0.00001 -0.00010 0.00009 -0.00014 0.00002 0.00012 0.00006 -0.00019 0.00014 -0.00007 -0.00007 0.00014 -0.00012 0.00011 0.00001 -0.00802 -0.00798 -0.00794 -0.00106 -0.00078 -0.00075 -0.00047 -0.00138 -0.00110 -0.00059 0.00015 -0.00067 0.00007 -0.00091 0.00001 -0.00083 0.00009 0.00070 0.00288 0.00047 0.00265 0.00038 0.00008 0.00036 0.00006 0.00016 -0.00015 0.00018 -0.00014 0.00018 0.00033 0.00016 0.00031 0.00106 -0.00100 0.00137 -0.00069 -0.00028 0.00006 -0.00058 -0.00025 -0.00003 -0.00045 0.00027 -0.00015 0.00069 -0.00009 0.00038 -0.00040 -0.00021 -0.00008 -0.00036 -0.00023 0.00070 -0.00025 0.00085 -0.00010 -0.00059 -0.00090 0.00149 0.00117 -0.00098 -0.00055 -0.00067 -0.00024 0.00025 0.00026 -0.00008 -0.00007 0.00000 -0.00002 -0.00014 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">3.50622 3.04726 3.08756 3.50807 1.89372 2.38903 2.39028 2.67658 2.66110 1.94065 2.58441 1.91946 1.95193 2.72390 2.71653 2.71018 2.76788 2.69878 2.64002 2.79803 2.65123 2.81996 2.69377 2.65951 2.07158 2.64958 2.07047 2.68022 2.06889 2.06748 1.89225 1.87855 1.68953 2.08505 1.95178 1.92283 1.87905 2.22962 2.02384 2.02973 2.11568 2.07993 2.08523 2.10589 2.07801 2.09925 2.08791 2.07208 2.12319 2.08933 2.11347 2.08033 2.10881 2.10113 2.07324 2.11992 2.13503 2.02809 2.10857 2.00798 2.16600 2.08903 2.08050 2.11355 2.11578 2.11098 2.05643 2.09809 2.17721 2.00788 2.09551 2.06517 2.12251 2.10645 2.16172 2.01501 2.09618 2.09250 2.09450 0.94312 -1.33506 2.96331 1.60394 -1.50093 -2.70722 0.47110 -0.34460 2.83373 3.14081 0.00030 -0.00054 -3.14105 -3.14150 0.00112 -0.00015 -3.14071 0.03017 -3.13023 -3.03754 0.08525 -0.00911 3.13568 3.14063 0.00224 0.01738 -3.13590 -3.13246 -0.00255 -0.00380 3.13753 -3.13728 0.00405 3.12404 0.00016 -0.02085 3.13845 0.00056 -3.14109 -3.13776 0.00378 -0.01636 3.14031 3.13670 0.01018 -3.14009 0.00037 -0.01012 3.13034 0.00252 -3.14045 -3.13881 0.00141 3.13938 -0.00328 -0.00248 3.13805 0.05879 -3.12299 -3.10068 0.00073 3.11100 -0.04596 0.00751 3.13373 -0.00188 3.14127 3.13976 -0.00027 0.00034 3.14037 -3.13983 0.00020</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">0.000468 0.000058 0.006449 0.001148</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.131051e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 16 16 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">2 5 6 14 28 17 19 17 19 25 13 26 27 10 11 12 13 16 15 17 18 19 14 15 21 20 22 20 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8556 1.6124 1.6344 1.8562 1.0021 1.2641 1.2648 1.4164 1.4083 1.027 1.3677 1.0158 1.033 1.4416 1.4375 1.4342 1.4645 1.4282 1.397 1.4809 1.4029 1.4924 1.4256 1.4075 1.0963 1.4021 1.0957 1.4184 1.0948 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">2 2 2 5 5 6 1 17 17 19 13 13 26 10 10 11 9 9 13 9 9 15 9 9 18 8 8 10 1 1 13 11 11 14 10 10 20 3 3 7 12 12 20 4 4 7 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">5 6 14 6 14 14 28 19 25 25 26 27 27 11 12 12 13 16 16 15 17 17 18 19 19 10 14 14 13 15 15 14 21 21 20 22 22 7 11 11 20 23 23 7 12 12 18 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">108.4029 107.6152 96.8013 119.4849 111.8294 110.1774 107.6366 127.7558 115.9562 116.288 121.2014 119.1721 119.4915 120.6496 119.0698 120.2789 119.6242 118.712 121.6635 119.7234 121.0964 119.177 120.8241 120.3885 118.7874 121.452 122.3155 116.2223 120.8444 115.0395 124.0803 119.6931 119.1818 121.1189 121.2243 120.9562 117.8195 120.2197 124.7442 115.0362 120.0602 118.3367 121.603 120.6948 123.8613 115.4439 120.1091 119.8855 120.0053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 6 14 2 2 5 5 6 6 19 19 25 25 17 17 25 25 26 26 27 27 11 11 12 12 10 10 12 12 10 10 11 11 9 9 16 16 9 9 13 13 9 9 17 17 9 9 15 15 9 9 19 19 9 9 18 18 8 8 10 10 1 1 13 13 10 10 22 22 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">2 2 2 14 14 14 14 14 14 17 17 17 17 19 19 19 19 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">28 28 28 13 15 13 15 13 15 3 11 3 11 4 12 4 12 10 14 10 14 13 16 13 16 15 17 15 17 18 19 18 19 8 14 8 14 20 22 20 22 14 21 14 21 3 7 3 7 20 23 20 23 4 7 4 7 1 15 1 15 11 21 11 21 18 24 18 24 16 24 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">54.4964 -76.0361 170.2399 91.9595 -85.9519 -155.0695 27.0192 -19.6651 162.4236 179.9891 0.0082 0.0076 -179.9733 -179.9424 0.0636 0.039 -179.955 1.6884 -179.5138 -174.0651 4.7327 -0.544 179.6568 179.9239 0.1246 0.9868 -179.6649 -179.4867 -0.1384 -0.228 179.7479 -179.7619 0.214 178.9338 0.0664 -1.273 179.8595 0.0479 -179.9746 -179.7471 0.2304 -0.9353 179.9525 179.7039 0.5916 -179.9535 0.0264 -0.6017 179.3782 0.1567 -179.9302 -179.8196 0.0935 179.8329 -0.1733 -0.1907 179.8031 3.4024 -178.8824 -177.7408 -0.0257 178.3035 -2.6019 0.4686 179.5633 -0.1222 179.9666 179.8997 -0.0115 0.0195 179.9306 -179.8907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.5561" y3="0.4480" z3="0.0669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.0832"
                                 y3="-0.0044"
                                 z3="-1.4112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.8831"
                                 y3="3.3485"
                                 z3="0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.4884"
                                 y3="0.4768"
                                 z3="-0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.7535" y3="1.8844" z3="0.1711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.1253"
                                 y3="-0.4573"
                                 z3="1.0502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.6814"
                                 y3="1.9072"
                                 z3="-0.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.2189"
                                 y3="-2.2427"
                                 z3="0.0378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.9537"
                                 y3="-0.2624"
                                 z3="0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0718"
                                 y3="-1.3701"
                                 z3="0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4142"
                                 y3="1.0357"
                                 z3="0.0205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3396"
                                 y3="-0.4976"
                                 z3="-0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.3144"
                                 y3="-1.1493"
                                 z3="0.0319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8296"
                                 y3="0.1464"
                                 z3="0.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9695"
                                 y3="1.2404"
                                 z3="0.0391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.5974"
                                 y3="-2.6717"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.3226"
                                 y3="2.2030"
                                 z3="0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.8490"
                                 y3="-1.8003"
                                 z3="-0.0244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.2739"
                                 y3="0.6492"
                                 z3="-0.0177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.9754"
                                 y3="-2.8836"
                                 z3="-0.0186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.3581"
                                 y3="2.2543"
                                 z3="0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.0230"
                                 y3="-3.5620"
                                 z3="0.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.9188"
                                 y3="-1.9895"
                                 z3="-0.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.3682"
                                 y3="-3.8964"
                                 z3="-0.0286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.3145"
                                 y3="2.7023"
                                 z3="-0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.9044"
                                 y3="-3.2005"
                                 z3="0.0371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.2161"
                                 y3="-2.0806"
                                 z3="0.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7026"
                                 y3="0.4994"
                                 z3="-2.1687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.20379999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4,14,17H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,18,15,10,12,11,14,9,13,19,17,8,7,4,3,2,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s10;s3s7s11;s12;s4s7s12;s16s18;s15;s16;s18;s20;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5978106 0.2290301 0.1717775</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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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  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">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="224">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="224">0.74092 1.22756 0.97507 1.00625 1.15866 0.37429 1.80045 1.80085 1.79747 0.20799 0.20689 0.20859 0.75961 0.76542 0.71722 0.44958 0.25466 0.38512 1.13232 0.85944 0.93784 0.94185 1.25386 1.24335 0.97314 0.51687 0.48791 0.23681 1.13245 0.85922 0.97117 0.84949 1.28303 1.10209 1.01744 0.41196 0.22234 0.36049 1.13246 0.85921 0.97213 0.84640 1.06992 1.31946 1.01212 0.20021 0.43667 0.35908 1.13256 0.85899 0.96318 1.00811 1.23353 0.94692 1.22095 0.45914 0.25317 0.44845 1.13257 0.85901 0.96168 1.02059 1.22580 1.12277 1.05222 0.43291 0.37743 0.33675 1.15916 0.83101 0.83293 0.72627 0.99549 0.99990 1.14364 0.08802 0.13333 0.46228 1.15904 0.83136 0.81287 0.77903 0.99279 0.96391 1.19067 0.22114 0.20365 0.52508 1.17425 0.81358 0.75321 0.44676 0.94206 0.94055 0.77165 -0.12153 -0.09952 0.19735 1.17417 0.81374 0.75252 0.38083 0.91611 0.93988 0.82563 -0.24196 -0.21233 0.21875 1.17419 0.81376 0.74320 0.46873 0.91794 0.90980 0.83792 -0.04552 -0.19640 0.24198 1.17425 0.81375 0.75122 0.46688 0.92063 0.92529 0.80176 -0.19313 -0.01435 0.23204 1.17439 0.81372 0.76602 0.35411 0.92210 0.88093 0.76837 -0.24530 -0.06113 0.15660 1.17407 0.81380 0.72402 0.65294 0.84784 0.94593 0.92051 -0.01810 0.23994 0.29393 1.17434 0.81384 0.75118 0.61438 0.93196 0.97843 0.71492 0.07404 0.20451 0.18723 1.17434 0.81396 0.75413 0.53917 0.94469 0.93705 0.74947 0.15894 0.08657 0.23617 1.17442 0.81389 0.79072 0.19269 0.86890 0.91264 0.75319 0.17658 0.10269 0.16164 1.17437 0.81394 0.75885 0.56650 0.97741 0.92655 0.71738 0.16473 0.05706 0.19837 1.17443 0.81390 0.79161 0.19835 0.89511 0.88779 0.75117 0.07460 0.19766 0.15994 1.17435 0.81407 0.75343 0.53798 0.92588 0.95361 0.75546 -0.01617 0.12939 0.23334 0.50389 0.16482 0.52359 0.26231 0.51209 0.20160 0.51840 0.23298 0.48672 0.15838 0.49890 0.17558 0.48584 0.14599 0.46699 0.12419</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2540 -6.3364 -2.9265</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0913</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.7690 -115.5364 -120.1981</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3918 -11.0014 -2.2640</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.9345 13.2981 8.6364 -4.3918 -11.0014 -2.2640</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-127.4874 -122.0020 -14.4448 -57.6811 -22.2361 -36.0478 -24.3201 15.9092 -2.0675 -7.9742</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6270.1972 -2021.8098 -206.1720 -57.9592 -124.9747 -112.5671 -5.1088 -52.2727 -11.0189 -1113.4056 -910.5770 -405.5087 -25.5680 -5.9441 14.7390</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="3.601647"
                                 y3="0.502937"
                                 z3="0.001333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.764921"
                                 y3="0.57784"
                                 z3="-1.84551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.955852"
                                 y3="3.39683"
                                 z3="-0.080871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.600509"
                                 y3="0.514183"
                                 z3="-0.080174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.902984"
                                 y3="1.969915"
                                 z3="0.59891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.47763"
                                 y3="-0.774064"
                                 z3="0.523917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.732369"
                                 y3="1.896697"
                                 z3="-0.077546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.213275"
                                 y3="-2.309605"
                                 z3="0.150825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.985052"
                                 y3="-0.319081"
                                 z3="0.009529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.10523"
                                 y3="-1.459835"
                                 z3="0.061535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.453159"
                                 y3="1.016186"
                                 z3="-0.012528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.403049"
                                 y3="-0.53303"
                                 z3="-0.009821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.344845"
                                 y3="-1.255425"
                                 z3="0.080082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.790651"
                                 y3="0.098227"
                                 z3="0.045674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.93018"
                                 y3="1.210956"
                                 z3="-0.004198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.678393"
                                 y3="-2.767653"
                                 z3="0.089349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.347971"
                                 y3="2.19526"
                                 z3="-0.058499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.934625"
                                 y3="-1.831092"
                                 z3="0.016381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.34098"
                                 y3="0.626864"
                                 z3="-0.057829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.068026"
                                 y3="-2.952863"
                                 z3="0.065974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.32618"
                                 y3="2.233039"
                                 z3="-0.021975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.044168"
                                 y3="-3.660224"
                                 z3="0.129368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.023123"
                                 y3="-1.94733"
                                 z3="-0.000965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.483573"
                                 y3="-3.964738"
                                 z3="0.087524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.365966"
                                 y3="2.704297"
                                 z3="-0.109859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.877236"
                                 y3="-3.268022"
                                 z3="0.167066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.223936"
                                 y3="-2.123259"
                                 z3="0.254924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.671262"
                                 y3="0.95019"
                                 z3="-2.055316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.20379999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4,14,17H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,18,15,10,12,11,14,9,13,19,17,8,7,4,3,2,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s10;s3s7s11;s12;s4s7s12;s16s18;s15;s16;s18;s20;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.855558 0.000000 5.399275 5.774631 0.000000 8.202569 8.549906 4.646847 0.000000 1.612429 2.816403 5.109449 8.653884 0.000000 1.634372 2.819536 6.876398 9.188967 2.804507 0.000000 6.486027 6.861476 2.325172 2.324070 6.670147 7.712250 0.000000 3.140115 3.838007 6.531497 7.379349 4.622790 2.761230 6.496501 0.000000 4.659785 5.177633 3.717125 3.711321 5.429528 5.505679 2.823184 3.769808 0.000000 4.194883 4.771479 4.932650 4.911655 5.302616 4.656897 4.264681 2.470941 1.441566 0.000000 4.087183 4.619975 2.434099 4.178169 4.501048 5.273087 2.444243 4.265846 1.437475 2.501443 0.000000 6.093417 6.530517 4.188464 2.435248 6.811853 6.905557 2.452878 4.948987 1.434177 2.478716 2.490412 0.000000 2.862026 3.595210 5.192552 6.205194 4.149226 3.200475 5.156005 1.367651 2.511999 1.464529 2.898553 3.817938 0.000000 1.856197 2.775671 4.294191 6.405917 2.875976 2.865216 4.869022 2.446901 2.807130 2.454011 2.425019 4.241307 1.425588 0.000000 2.763704 3.439044 2.888086 5.574925 3.126871 4.099221 3.726913 3.750295 2.451390 2.865226 1.397008 3.761906 2.502416 1.407502 0.000000 5.387323 5.888891 6.173072 5.116853 6.610084 5.545071 5.099297 2.928366 2.468991 1.428172 3.791905 2.824503 2.525947 3.783034 4.292503 0.000000 5.231277 5.652532 1.264132 3.661351 5.296744 6.564580 1.416354 5.746312 2.541308 3.862451 1.480884 2.925598 4.379234 3.776155 2.482292 5.010059 0.000000 6.940517 7.358907 5.590722 2.878334 7.844737 7.504428 3.734453 5.171840 2.467197 2.854005 3.776970 1.402934 4.318486 5.104054 4.918455 2.443984 4.328347 0.000000 6.943986 7.327485 3.655419 1.264756 7.396628 7.964402 1.408287 6.286186 2.539635 3.852095 2.914299 1.492438 5.051632 5.159826 4.311247 4.316686 2.536129 2.492424 0.000000 6.640175 7.081165 6.448031 4.295956 7.756979 6.913934 4.896957 4.330186 2.848303 2.466114 4.285710 2.444091 3.811716 4.919242 5.131428 1.402116 5.199725 1.418389 3.801340 0.000000 2.858592 3.465895 2.562333 6.171182 2.663579 4.390023 4.072840 4.631675 3.443268 3.961467 2.155659 4.643106 3.490006 2.185802 1.096259 5.388656 2.674667 5.888386 4.935936 6.198544 0.000000 5.535366 6.030795 7.118805 6.183027 6.891948 5.378871 6.176456 2.630719 3.473164 2.202281 4.696405 3.919571 2.777561 4.183243 4.969466 1.095685 6.001824 3.422460 5.411389 2.144849 6.052380 0.000000 8.008804 8.392405 6.162352 2.529564 8.861593 8.597375 4.055669 6.248755 3.446909 3.948600 4.639742 2.150572 5.412983 6.163314 5.874520 3.445041 4.931612 1.094824 2.663649 2.199542 6.789033 4.333945 0.000000 7.549666 7.963373 7.520304 4.956841 8.733255 7.670019 5.869034 4.980347 3.942393 3.454234 5.379795 3.434032 4.690119 5.897323 6.200801 2.166032 6.265500 2.181961 4.673230 1.094090 7.275894 2.458694 2.539287 0.000000 7.307940 7.640933 2.507807 2.514275 7.340252 8.603643 1.026990 7.505671 3.850171 5.291669 3.368032 3.378979 6.156884 5.779834 4.549517 6.099588 2.081841 4.557603 2.078235 5.806809 4.716571 7.183224 4.699079 6.730052 0.000000 4.149843 4.733336 7.246249 7.505157 5.632595 3.620665 6.926948 1.015750 4.112635 2.685303 4.880311 5.082550 2.083639 3.369550 4.581211 2.605312 6.348251 5.024091 6.515405 3.959121 5.531823 1.961387 6.048695 4.416832 7.952135 0.000000 2.665310 3.464163 6.932154 8.263796 4.163352 1.861299 7.193618 1.032956 4.585941 3.400129 4.842382 5.853365 2.077182 2.651997 4.055299 3.958639 6.296838 6.170101 7.124543 5.359925 4.759777 3.613659 7.253709 5.999561 8.177112 1.769690 0.000000 2.360914 1.002056 6.445843 9.489838 2.945336 3.108535 7.721476 4.640585 6.153741 5.753621 5.516976 7.511982 4.526556 3.665778 4.274433 6.858626 6.462866 8.359245 8.263808 8.071660 4.119436 6.947233 9.391928 8.940914 8.453327 5.526199 4.108291 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5576421 0.2183646 0.1638471</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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9870 NPrTT= 51164 LenC2= 8605 LenP2D= 28180.</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= 224 RedAO= T EigKep= 1.72D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28.</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">-1343.67418114280</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1343.75679607297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082614930174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1343.43461318801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.322182884962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1343.70030986669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.265696678684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.29218593625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.591876069553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.30139218382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009206247575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34479764725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043405463427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34819007240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003392425149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34908310015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000893027752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915815714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075056994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34918484478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026687637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34918901977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004174992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915636340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032656373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915428971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002073684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915701481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002725095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915697980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915703036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915703567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915703627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915703628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915703628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.34915703631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1344.34915704</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.341440432894e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.562639471208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.174269946138e+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=323399622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171822 IEndB=      171822 NGot=   939524096 MDV=   621819675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819675 LenY=   621769058</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=  25200 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">-4.93343909e-01 -2.49292034e+00 -1.15136865e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.081447185 -0.007401245 -0.032010900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030481689 -0.038401942 -0.073858333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008476144 0.055793827 0.000047198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055967968 0.002979172 -0.000741498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025128800 0.165263344 0.013131394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.079318116 -0.108182165 0.103874971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009227678 0.007318798 -0.000191812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026491499 0.022398672 -0.006085603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006450080 -0.006387340 -0.000109223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010956726 -0.010067466 0.000668602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001004324 0.015471204 0.000558587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011202083 0.000164532 -0.000046981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058816155 -0.046859989 0.002478465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037218734 0.002549167 -0.008891150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013901006 0.006935866 -0.000904531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010671984 -0.015058756 -0.000322491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012561791 -0.040422554 0.000367885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009910060 0.009207784 -0.000083128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036114821 -0.012807474 0.000332359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009490530 -0.013556655 -0.000006477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001289280 0.006566726 0.000599672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006310274 -0.003194410 0.000123802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006105228 0.005573293 -0.000024108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520365 -0.005172938 -0.000017463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005780266 0.007469447 0.000051289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003929663 -0.004678770 -0.000056332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008647386 0.000360980 0.005591672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000241054 0.004138894 -0.004475864</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.165263344</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.033227890</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">-1344.44079875971</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44090271334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103953627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44080890716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000093806177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44090544475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096537592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44091116390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005719146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106922343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000158059528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106839340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000830023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106944119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001047788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106965034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106972568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106973843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106973891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106973908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106973913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44106973907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000058</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">-1344.44106974</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.339133841445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.454698496724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.122216212656e+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=323399622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171822 IEndB=      171822 NGot=   939524096 MDV=   621819675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819675 LenY=   621769058</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=  25200 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="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-88.343541 -18.820072 -18.806001 -18.805087 -18.766180 -18.762410 -14.062168 -14.059291 -10.036065 -10.033343 -10.025446 -9.988218 -9.970441 -9.969286 -9.960640 -9.959864 -9.956852 -9.951026 -9.949380 -9.949049 -7.933769 -5.953401 -5.952325 -5.951039 -1.024742 -0.986242 -0.968064 -0.936267 -0.923751 -0.903423 -0.871724 -0.836754 -0.802651 -0.753702 -0.740353 -0.712497 -0.672309 -0.643145 -0.626346 -0.608565 -0.592357 -0.550397 -0.537714 -0.526726 -0.512897 -0.495103 -0.494568 -0.472404 -0.457234 -0.444267 -0.438240 -0.431975 -0.424609 -0.415118 -0.404917 -0.401956 -0.390356 -0.385868 -0.376414 -0.371168 -0.352923 -0.349235 -0.345283 -0.320358 -0.304720 -0.295670 -0.286386 -0.281338 -0.274229 -0.270382 -0.267283 -0.256246 -0.246239 -0.226457 -0.222076 -0.139501 -0.134994 -0.102381 -0.078816 -0.070984 -0.048370 -0.029164 -0.012571 0.019207 0.020231 0.026591 0.035159 0.065623 0.084618 0.098117 0.118513 0.120272 0.122971 0.129132 0.143089 0.151332 0.162088 0.172875 0.181956 0.184376 0.195421 0.213261 0.215093 0.218740 0.223594 0.243523 0.246460 0.257443 0.260482 0.267477 0.277019 0.282703 0.301331 0.302843 0.308739 0.312080 0.320603 0.325486 0.332309 0.340169 0.345624 0.357305 0.365488 0.371187 0.377828 0.383817 0.387189 0.395096 0.409082 0.415880 0.426293 0.435563 0.439323 0.445410 0.447195 0.457825 0.473832 0.489086 0.504776 0.518888 0.525348 0.547536 0.553809 0.567517 0.578294 0.582570 0.585546 0.598429 0.604131 0.609837 0.615393 0.631633 0.653664 0.658468 0.671688 0.706040 0.723179 0.730148 0.758588 0.768690 0.775788 0.780689 0.790257 0.793729 0.806041 0.813622 0.823719 0.826776 0.853394 0.856007 0.869294 0.881272 0.892441 0.936137 0.945936 0.955202 0.974202 0.984724 1.013940 1.028045 1.038763 1.047843 1.059101 1.103584 1.114564 1.130951 1.156130 1.173586 1.184149 1.236304 1.277940 1.311864 1.343106 1.383549 1.410545 1.413580 1.433609 1.583360 1.683943 1.704606 4.993730 5.037415 5.076068 7.307742 22.202209 22.452247 22.477755 22.522892 22.569255 22.572878 22.586993 22.655166 22.682652 22.695701 22.742652 22.771909 31.455243 31.459948 41.340363 41.397199 41.435372 41.536202 41.550481 191.543546</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">121.098415 29.119116 29.118058 29.118289 29.117236 29.117233 22.043324 22.045251 15.956153 15.956130 15.955744 15.952044 15.953082 15.952097 15.952711 15.954263 15.951826 15.951298 15.954582 15.954341 18.408428 17.470918 17.476996 17.477541 2.570057 2.380366 2.606955 2.768888 2.745393 1.967507 2.235324 1.634563 1.626488 1.763732 1.810934 1.762856 2.340377 1.835394 1.559390 1.615448 1.959120 1.387922 1.594036 1.480826 1.788551 1.980157 1.723879 1.622656 1.704341 2.065714 1.618679 1.139853 1.755848 1.950498 1.522043 1.221184 2.063817 2.235339 2.179965 1.356477 1.717407 1.347739 1.708098 1.353760 2.157476 2.269748 2.048002 2.332874 1.522655 1.484600 2.406148 2.159433 2.366905 2.449875 1.612551 3.133525 1.929091 2.237683 1.810190 2.168652 2.354195 2.777691 2.948202 1.932905 1.543675 2.031469 1.489324 1.391525 1.316860 1.671397 1.855661 1.506371 2.164695 1.628081 1.749825 1.900711 1.629556 1.440206 1.757138 1.832552 1.684657 1.859806 1.269770 1.737844 1.195749 1.605728 1.310620 1.351341 1.444450 1.693634 2.086644 1.743121 1.855914 1.510314 1.570705 1.765290 1.722929 1.987100 1.826636 2.272079 2.364170 2.046913 1.848023 1.968648 2.286830 1.714788 2.310180 2.103658 2.401292 2.154048 2.104101 2.224524 2.241357 2.183278 2.267357 2.380143 1.729902 2.577377 2.127411 2.884216 2.504749 2.298878 2.242000 1.915087 2.696137 2.385827 2.772936 2.985668 2.670698 2.962357 2.703621 2.053896 2.273891 2.450934 2.818675 2.704463 2.544349 2.606663 2.619660 2.614988 2.638259 2.349955 2.398998 2.407050 2.632640 2.859615 3.037119 2.608477 2.706097 2.693390 2.783065 2.444985 2.777721 2.826787 2.863869 2.886560 2.922168 2.922986 2.825409 2.937405 2.918293 3.218453 2.998713 2.886880 3.052475 2.882502 3.152494 2.984123 2.939767 3.085190 2.904800 4.443550 3.335573 3.376558 3.362658 4.711110 3.150312 4.812100 5.171738 5.225591 13.803545 13.876781 13.873432 29.725464 57.413337 57.407021 57.407079 57.402818 57.402689 57.410205 57.406687 57.404105 57.402511 57.393929 57.394471 57.381389 80.072057 80.073791 105.860361 105.854476 105.852034 105.843139 105.842554 495.352229</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.339133841445D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5280.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T00:42:36.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O O O N N C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.163408 -0.583398 -0.209683 -0.207656 -0.525013 -0.521742 -0.372031 -0.679522 0.181652 0.432656 0.134405 0.121651 0.470169 -0.594897 -0.444844 -0.394489 0.052638 -0.355153 0.055448 -0.261338 0.331288 0.214105 0.286305 0.248617 0.354907 0.325527 0.368170 0.408817</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="70">-18.76241 -14.06217 -14.05929 -10.03607 -10.03334 -10.02545 -9.98822 -9.97044 -9.96929 -9.96064 -9.95986 -9.95685 -9.95103 -9.94938 -9.94905 -7.93377 -5.95340 -5.95232 -5.95104 -1.02474 -0.98624 -0.96806 -0.93627 -0.92375 -0.90342 -0.87172 -0.83675 -0.80265 -0.75370 -0.74035 -0.71250 -0.67231 -0.64314 -0.62635 -0.60856 -0.59236 -0.55040 -0.53771 -0.52673 -0.51290 -0.49510 -0.49457 -0.47240 -0.45723 -0.44427 -0.43824 -0.43198 -0.42461 -0.41512 -0.40492 -0.40196 -0.39036 -0.38587 -0.37641 -0.37117 -0.35292 -0.34924 -0.34528 -0.32036 -0.30472 -0.29567 -0.28639 -0.28134 -0.27423 -0.27038 -0.26728 -0.25625 -0.24624 -0.22646 -0.22208</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="224">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">0.74107 1.22732 0.97828 1.00468 1.15680 0.56109 1.79799 1.79671 1.79504 0.20895 0.20782 0.21019 0.71236 0.70946 0.66139 0.49107 0.27252 0.48223 1.13266 0.85918 0.96598 0.95874 1.10585 1.29602 0.93457 0.39678 0.54234 0.36346 1.13253 0.85915 0.97523 0.86365 1.29041 1.06123 1.01869 0.43104 0.22718 0.37071 1.13254 0.85915 0.97552 0.86220 1.03639 1.31953 1.01398 0.21167 0.45038 0.37059 1.13290 0.85882 0.98728 1.01301 1.23059 0.87783 1.14430 0.48548 0.30593 0.43907 1.13284 0.85891 0.97828 1.00993 1.14185 0.96513 1.16287 0.46196 0.34578 0.47038 1.15923 0.83100 0.83256 0.74482 0.98446 0.99090 1.13360 0.10606 0.14552 0.46457 1.15905 0.83131 0.81673 0.77653 1.01721 0.97092 1.16407 0.23524 0.19664 0.49818 1.17432 0.81365 0.74903 0.51364 0.92528 0.92241 0.76432 -0.13100 -0.11588 0.19984 1.17427 0.81383 0.74752 0.45449 0.88449 0.92349 0.81976 -0.20935 -0.21696 0.22915 1.17422 0.81381 0.74301 0.47712 0.91233 0.89793 0.83943 -0.07038 -0.21221 0.24474 1.17430 0.81379 0.74968 0.48681 0.90744 0.92028 0.79756 -0.21641 -0.02879 0.23641 1.17442 0.81381 0.76677 0.36033 0.91116 0.88302 0.76084 -0.20214 -0.05141 0.16400 1.17427 0.81388 0.72649 0.69837 0.76124 0.92719 0.92989 -0.01428 0.10805 0.28836 1.17437 0.81387 0.75399 0.61099 0.92858 0.96739 0.71710 0.11744 0.16118 0.17700 1.17438 0.81400 0.75343 0.55354 0.93661 0.92480 0.74975 0.15437 0.08296 0.24191 1.17451 0.81391 0.78929 0.24040 0.85155 0.89906 0.74402 0.18153 0.08689 0.16932 1.17441 0.81396 0.75791 0.58926 0.97197 0.91792 0.71235 0.16530 0.05708 0.20159 1.17452 0.81392 0.79015 0.24413 0.87900 0.87410 0.74013 0.06168 0.20082 0.16846 1.17438 0.81411 0.75319 0.54844 0.91520 0.94553 0.75336 -0.00655 0.12840 0.23420 0.49905 0.18540 0.51885 0.26928 0.50758 0.20717 0.51404 0.24051 0.48114 0.16091 0.49437 0.17816 0.46327 0.15487 0.47233 0.14037</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O O O N N C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.985023 -0.555576 -0.229810 -0.231945 -0.475195 -0.527914 -0.392724 -0.665879 0.184382 0.379299 0.180004 0.158923 0.419197 -0.413446 -0.421905 -0.385739 0.049519 -0.361739 0.053094 -0.260259 0.315551 0.211872 0.285252 0.245445 0.357949 0.327472 0.381857 0.387293</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">2.26918615e-01 -2.68428808e+00 -3.83376328e-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">0.5768 -6.8228 -0.9744</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9161</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.4995 -114.4075 -125.3072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0487 -9.6294 -3.6709</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.4281 11.6639 0.7642 -1.0487 -9.6294 -3.6709</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.8411 -126.3894 11.9077 -48.8828 -6.0673 -53.5488 -24.9037 10.5165 2.4515 -15.7546</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6042.4000 -2118.3832 -277.3162 53.2954 -312.6804 -127.4171 18.2963 13.0586 32.9961 -1154.8245 -917.8332 -432.1944 -66.9914 -10.9849 -10.1400</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">-1344.4410697</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.077E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.19E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.2399881,8.6718183,0.5681699,-0.7796579,-7.1592369,-2.7292556</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H8N2O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2269186 -2.6842881 -0.3833763</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="3.60164729"
                        y3="0.50293715"
                        z3="0.00133251">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000223785 -0.000474756 0.000119882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007139 -0.000061558 -0.000091495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000029830 0.000077967 -0.000054485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000146509 -0.000024371 0.000049835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000026544 0.000065683 0.000083913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000252358 0.000376187 -0.000118575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000115306 -0.000012153 -0.000008914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000051406 -0.000015668 -0.000056493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000093111 -0.000085315 0.000001026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000264420 0.000122085 -0.000069498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000097206 0.000180289 -0.000040887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000066375 0.000085375 0.000034558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000259888 0.000018226 0.000182074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000263692 0.000088787 -0.000018823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000081761 -0.000085759 0.000012096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000043631 0.000011287 -0.000015738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000026427 -0.000259170 0.000134581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000051906 -0.000108904 0.000012711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000325754 0.000027671 -0.000121697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000044054 0.000030656 0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000039395 -0.000043355 0.000013428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014412 0.000034515 -0.000001970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000014088 0.000018142 -0.000001142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000246 0.000025719 0.000001591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000035284 -0.000028619 -0.000000244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000045986 0.000004875 -0.000028934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000018195 -0.000011254 0.000033784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000043438 0.000043420 -0.000051333</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.76492106"
                        y3="0.57783987"
                        z3="-1.84551023"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.95585186"
                        y3="3.39683047"
                        z3="-0.08087065"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.60050902"
                        y3="0.51418287"
                        z3="-0.08017397"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.90298395"
                        y3="1.96991512"
                        z3="0.59890963"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.47762999"
                        y3="-0.7740637"
                        z3="0.5239169"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.73236863"
                        y3="1.89669668"
                        z3="-0.07754616"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.21327482"
                        y3="-2.3096053"
                        z3="0.15082506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.98505233"
                        y3="-0.31908059"
                        z3="0.00952866"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10523039"
                        y3="-1.45983475"
                        z3="0.06153491"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.45315874"
                        y3="1.01618593"
                        z3="-0.01252827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.40304948"
                        y3="-0.53303002"
                        z3="-0.00982103"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34484522"
                        y3="-1.25542511"
                        z3="0.0800817"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.79065052"
                        y3="0.09822696"
                        z3="0.04567445"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.93017978"
                        y3="1.2109559"
                        z3="-0.00419845"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6783926"
                        y3="-2.76765281"
                        z3="0.08934944"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.34797102"
                        y3="2.19525976"
                        z3="-0.0584989"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.93462549"
                        y3="-1.83109193"
                        z3="0.01638144"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.34098024"
                        y3="0.62686357"
                        z3="-0.05782909"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.0680255"
                        y3="-2.95286343"
                        z3="0.06597406"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.32617963"
                        y3="2.23303856"
                        z3="-0.02197458"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.04416814"
                        y3="-3.66022419"
                        z3="0.12936773"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.02312322"
                        y3="-1.94732987"
                        z3="-0.00096498"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.48357346"
                        y3="-3.96473768"
                        z3="0.08752422"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.36596617"
                        y3="2.70429688"
                        z3="-0.10985862"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.87723636"
                        y3="-3.26802203"
                        z3="0.16706596"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22393572"
                        y3="-2.12325857"
                        z3="0.25492439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.67126194"
                        y3="0.95019025"
                        z3="-2.05531614"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.20379999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4,14,17H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,18,15,10,12,11,14,9,13,19,17,8,7,4,3,2,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s10;s3s7s11;s12;s4s7s12;s16s18;s15;s16;s18;s20;s7;s8;s8;s2;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104104</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H8N2O5S)]</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="3.60165"
                        y3="0.50294"
                        z3="0.00133"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.76492"
                        y3="0.57784"
                        z3="-1.84551"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.95585"
                        y3="3.39683"
                        z3="-0.08087"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.60051"
                        y3="0.51418"
                        z3="-0.08017"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.90298"
                        y3="1.96992"
                        z3="0.59891"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.47763"
                        y3="-0.77406"
                        z3="0.52392"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.73237"
                        y3="1.8967"
                        z3="-0.07755"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.21327"
                        y3="-2.30961"
                        z3="0.15083"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.98505"
                        y3="-0.31908"
                        z3="0.00953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.10523"
                        y3="-1.45984"
                        z3="0.06154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.45316"
                        y3="1.01619"
                        z3="-0.01253"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.40305"
                        y3="-0.53303"
                        z3="-0.00982"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34485"
                        y3="-1.25543"
                        z3="0.08008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.79065"
                        y3="0.09823"
                        z3="0.04567"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.93018"
                        y3="1.21096"
                        z3="-0.0042"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.67839"
                        y3="-2.76765"
                        z3="0.08935"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.34797"
                        y3="2.19526"
                        z3="-0.0585"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.93463"
                        y3="-1.83109"
                        z3="0.01638"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.34098"
                        y3="0.62686"
                        z3="-0.05783"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.06803"
                        y3="-2.95286"
                        z3="0.06597"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.32618"
                        y3="2.23304"
                        z3="-0.02198"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.04417"
                        y3="-3.66022"
                        z3="0.12937"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.02312"
                        y3="-1.94733"
                        z3="-0.00097"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.48357"
                        y3="-3.96474"
                        z3="0.08752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.36597"
                        y3="2.7043"
                        z3="-0.10986"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.87724"
                        y3="-3.26802"
                        z3="0.16707"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.22394"
                        y3="-2.12326"
                        z3="0.25492"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.67126"
                        y3="0.95019"
                        z3="-2.05532"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 N 2 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.20379999999983</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/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4,14,17H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,18,15,10,12,11,14,9,13,19,17,8,7,4,3,2,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s10;s3s7s11;s12;s4s7s12;s16s18;s15;s16;s18;s20;s7;s8;s8;s2;/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-13691.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=000104104-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104104</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000497 0.000124 0.030814 0.007687</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">-3.071926e-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">1648.9073977998</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="3.601647"
                                 y3="0.502937"
                                 z3="0.001333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.764921"
                                 y3="0.57784"
                                 z3="-1.84551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.955852"
                                 y3="3.39683"
                                 z3="-0.080871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.600509"
                                 y3="0.514183"
                                 z3="-0.080174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.902984"
                                 y3="1.969915"
                                 z3="0.59891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.47763"
                                 y3="-0.774064"
                                 z3="0.523917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.732369"
                                 y3="1.896697"
                                 z3="-0.077546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.213275"
                                 y3="-2.309605"
                                 z3="0.150825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.985052"
                                 y3="-0.319081"
                                 z3="0.009529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.10523"
                                 y3="-1.459835"
                                 z3="0.061535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.453159"
                                 y3="1.016186"
                                 z3="-0.012528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.403049"
                                 y3="-0.53303"
                                 z3="-0.009821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.344845"
                                 y3="-1.255425"
                                 z3="0.080082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.790651"
                                 y3="0.098227"
                                 z3="0.045674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.93018"
                                 y3="1.210956"
                                 z3="-0.004198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.678393"
                                 y3="-2.767653"
                                 z3="0.089349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.347971"
                                 y3="2.19526"
                                 z3="-0.058499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.934625"
                                 y3="-1.831092"
                                 z3="0.016381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.34098"
                                 y3="0.626864"
                                 z3="-0.057829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.068026"
                                 y3="-2.952863"
                                 z3="0.065974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.32618"
                                 y3="2.233039"
                                 z3="-0.021975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.044168"
                                 y3="-3.660224"
                                 z3="0.129368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.023123"
                                 y3="-1.94733"
                                 z3="-0.000965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.483573"
                                 y3="-3.964738"
                                 z3="0.087524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.365966"
                                 y3="2.704297"
                                 z3="-0.109859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.877236"
                                 y3="-3.268022"
                                 z3="0.167066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.223936"
                                 y3="-2.123259"
                                 z3="0.254924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.671262"
                                 y3="0.95019"
                                 z3="-2.055316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.20379999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4,14,17H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,18,15,10,12,11,14,9,13,19,17,8,7,4,3,2,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s10;s3s7s11;s12;s4s7s12;s16s18;s15;s16;s18;s20;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.855559 0.000000 5.399275 5.774630 0.000000 8.202569 8.549905 4.646846 0.000000 1.612429 2.816403 5.109450 8.653884 0.000000 1.634372 2.819536 6.876398 9.188967 2.804508 0.000000 6.486027 6.861476 2.325172 2.324069 6.670147 7.712250 0.000000 3.140114 3.838007 6.531497 7.379349 4.622790 2.761229 6.496501 0.000000 4.659784 5.177633 3.717125 3.711321 5.429527 5.505679 2.823185 3.769807 0.000000 4.194882 4.771479 4.932650 4.911656 5.302616 4.656896 4.264682 2.470941 1.441565 0.000000 4.087183 4.619975 2.434099 4.178169 4.501048 5.273087 2.444243 4.265846 1.437475 2.501444 0.000000 6.093417 6.530516 4.188464 2.435248 6.811853 6.905557 2.452878 4.948987 1.434177 2.478716 2.490411 0.000000 2.862026 3.595210 5.192551 6.205194 4.149226 3.200475 5.156006 1.367652 2.511999 1.464529 2.898553 3.817937 0.000000 1.856196 2.775671 4.294191 6.405918 2.875976 2.865216 4.869023 2.446901 2.807130 2.454012 2.425019 4.241307 1.425588 0.000000 2.763704 3.439044 2.888086 5.574925 3.126871 4.099221 3.726914 3.750295 2.451390 2.865226 1.397008 3.761906 2.502416 1.407503 0.000000 5.387323 5.888891 6.173071 5.116852 6.610085 5.545072 5.099297 2.928367 2.468991 1.428173 3.791905 2.824502 2.525948 3.783035 4.292504 0.000000 5.231277 5.652532 1.264131 3.661351 5.296744 6.564581 1.416355 5.746312 2.541308 3.862452 1.480884 2.925598 4.379234 3.776155 2.482292 5.010060 0.000000 6.940517 7.358907 5.590722 2.878334 7.844737 7.504427 3.734453 5.171840 2.467197 2.854005 3.776970 1.402934 4.318485 5.104054 4.918455 2.443983 4.328347 0.000000 6.943985 7.327485 3.655418 1.264757 7.396628 7.964401 1.408287 6.286186 2.539635 3.852095 2.914298 1.492439 5.051632 5.159826 4.311247 4.316686 2.536129 2.492424 0.000000 6.640175 7.081166 6.448030 4.295956 7.756979 6.913934 4.896956 4.330187 2.848302 2.466114 4.285710 2.444090 3.811717 4.919243 5.131428 1.402116 5.199725 1.418388 3.801340 0.000000 2.858592 3.465894 2.562333 6.171183 2.663579 4.390023 4.072841 4.631675 3.443269 3.961468 2.155659 4.643106 3.490006 2.185802 1.096260 5.388657 2.674667 5.888386 4.935936 6.198544 0.000000 5.535365 6.030795 7.118805 6.183027 6.891948 5.378870 6.176456 2.630719 3.473163 2.202281 4.696405 3.919571 2.777561 4.183243 4.969466 1.095685 6.001824 3.422460 5.411389 2.144850 6.052380 0.000000 8.008803 8.392405 6.162352 2.529564 8.861593 8.597375 4.055669 6.248755 3.446909 3.948600 4.639742 2.150573 5.412983 6.163315 5.874521 3.445041 4.931612 1.094824 2.663649 2.199541 6.789033 4.333945 0.000000 7.549666 7.963373 7.520304 4.956841 8.733254 7.670019 5.869035 4.980347 3.942393 3.454234 5.379795 3.434033 4.690119 5.897324 6.200801 2.166031 6.265500 2.181961 4.673230 1.094091 7.275895 2.458694 2.539287 0.000000 7.307940 7.640933 2.507806 2.514275 7.340252 8.603643 1.026989 7.505671 3.850171 5.291670 3.368032 3.378980 6.156884 5.779835 4.549517 6.099588 2.081841 4.557603 2.078235 5.806808 4.716571 7.183223 4.699079 6.730052 0.000000 4.149842 4.733336 7.246248 7.505157 5.632595 3.620665 6.926949 1.015751 4.112635 2.685302 4.880311 5.082550 2.083639 3.369550 4.581211 2.605312 6.348251 5.024090 6.515404 3.959121 5.531824 1.961386 6.048694 4.416831 7.952135 0.000000 2.665310 3.464163 6.932155 8.263796 4.163353 1.861299 7.193619 1.032956 4.585941 3.400129 4.842383 5.853365 2.077183 2.651998 4.055299 3.958640 6.296838 6.170100 7.124543 5.359926 4.759778 3.613659 7.253709 5.999561 8.177113 1.769690 0.000000 2.360914 1.002056 6.445843 9.489838 2.945336 3.108535 7.721477 4.640584 6.153740 5.753621 5.516976 7.511982 4.526556 3.665777 4.274433 6.858626 6.462866 8.359245 8.263808 8.071660 4.119436 6.947233 9.391928 8.940914 8.453326 5.526199 4.108290 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H8N2O5S</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="3.303265"
                                 y3="-0.367238"
                                 z3="-0.108486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.494978"
                                 y3="-0.512565"
                                 z3="1.731412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.168854"
                                 y3="-3.392431"
                                 z3="-0.085563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.893282"
                                 y3="-0.61856"
                                 z3="0.080128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.637432"
                                 y3="-1.799346"
                                 z3="-0.769792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.135192"
                                 y3="0.954744"
                                 z3="-0.58956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.986987"
                                 y3="-1.945316"
                                 z3="-0.003874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.833845"
                                 y3="2.407808"
                                 z3="-0.123946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.304512"
                                 y3="0.321685"
                                 z3="-0.022671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.458165"
                                 y3="1.488533"
                                 z3="-0.03926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.734776"
                                 y3="-0.997461"
                                 z3="-0.062531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.727575"
                                 y3="0.493646"
                                 z3="0.02407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.996702"
                                 y3="1.326992"
                                 z3="-0.085227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.481091"
                                 y3="-0.013504"
                                 z3="-0.112373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.653261"
                                 y3="-1.151716"
                                 z3="-0.097018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.068455"
                                 y3="2.779308"
                                 z3="-0.005739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.595107"
                                 y3="-2.202767"
                                 z3="-0.053351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2960"
                                 y3="1.775812"
                                 z3="0.058254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.631517"
                                 y3="-0.693832"
                                 z3="0.036639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.462298"
                                 y3="2.92322"
                                 z3="0.043469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.078247"
                                 y3="-2.161817"
                                 z3="-0.12649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.460386"
                                 y3="3.690704"
                                 z3="-0.017336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.386993"
                                 y3="1.859777"
                                 z3="0.094649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.906585"
                                 y3="3.922716"
                                 z3="0.069008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.596944"
                                 y3="-2.771515"
                                 z3="0.00351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.470614"
                                 y3="3.355991"
                                 z3="-0.096345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.847784"
                                 y3="2.255109"
                                 z3="-0.248876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.414401"
                                 y3="-0.866834"
                                 z3="1.913814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 N 2 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.20379999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4,14,17H,13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,18,15,10,12,11,14,9,13,19,17,8,7,4,3,2,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s10;s3s7s11;s12;s4s7s12;s16s18;s15;s16;s18;s20;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5576421 0.2183646 0.1638471</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= 9870 NPrTT= 51164 LenC2= 8605 LenP2D= 28180.</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= 224 RedAO= T EigKep= 1.72D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 216 216 216 216 MxSgAt= 28 MxSgA2= 28.</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">-1343.71276234635</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1341.94354592448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.769216421872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1341.71449425716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.229051667327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1341.67213895359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042355303568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.18694666311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.514807709519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13220148322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054745179887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.28318531156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150983828343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.42936890174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146183590177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.43760663188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008237730138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44033953630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002732904424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44080671144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000467175135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44086468707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057975635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44087693483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012247759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44087927325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002338421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107901173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199738480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107785676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001154967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107950962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001652853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107947608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107964043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107967029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107967138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107967152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107967162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.44107967167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-1344.44107967</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">1.339133853210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.454698702848e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.122216372167e+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=323399986.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172186 IEndB=      172186 NGot=   402653184 MDV=    84948399</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948399 LenY=    84897782</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=  25200 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652676 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=323236377.</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= 25200 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.28D-14 1.15D-09 XBig12= 1.03D+03 2.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.28D-14 1.15D-09 XBig12= 4.06D+02 3.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.28D-14 1.15D-09 XBig12= 2.05D+00 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.28D-14 1.15D-09 XBig12= 2.45D-03 4.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.28D-14 1.15D-09 XBig12= 1.23D-06 9.93D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.28D-14 1.15D-09 XBig12= 1.46D-10 1.46D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.28D-14 1.15D-09 XBig12= 4.20D-14 3.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.28D-14 1.15D-09 XBig12= 3.25D-16 1.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 443 with 87 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 203.10 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">290.095 -2.779 230.742 -2.215 0.815 88.451</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">628.208 28.421 620.344 -24.071 9.263 184.397</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">PT2085.199S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T00:51:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-88.34354 -18.82007 -18.80600 -18.80509 -18.76618 -18.76241 -14.06217 -14.05929 -10.03607 -10.03334 -10.02544 -9.98822 -9.97044 -9.96928 -9.96064 -9.95986 -9.95685 -9.95102 -9.94938 -9.94905 -7.93377 -5.95340 -5.95232 -5.95104 -1.02474 -0.98624 -0.96806 -0.93627 -0.92375 -0.90342 -0.87173 -0.83676 -0.80265 -0.75370 -0.74035 -0.71249 -0.67231 -0.64314 -0.62635 -0.60856 -0.59236 -0.55040 -0.53771 -0.52673 -0.51290 -0.49510 -0.49457 -0.47240 -0.45723 -0.44427 -0.43824 -0.43197 -0.42461 -0.41512 -0.40492 -0.40195 -0.39036 -0.38587 -0.37641 -0.37117 -0.35292 -0.34923 -0.34528 -0.32036 -0.30472 -0.29567 -0.28638 -0.28134 -0.27423 -0.27038 -0.26728 -0.25625 -0.24624 -0.22646 -0.22207</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.13950 -0.13499 -0.10238 -0.07881 -0.07098 -0.04837 -0.02916 -0.01257 0.01921 0.02023 0.02659 0.03516 0.06562 0.08462 0.09812 0.11852 0.12027 0.12297 0.12913 0.14310 0.15133 0.16209 0.17288 0.18196 0.18438 0.19543 0.21326 0.21512 0.21875 0.22361 0.24352 0.24649 0.25746 0.26048 0.26748 0.27702 0.28271 0.30133 0.30285 0.30874 0.31210 0.32060 0.32548 0.33231 0.34017 0.34562 0.35731 0.36548 0.37119 0.37783 0.38381 0.38719 0.39510 0.40908 0.41588 0.42631 0.43557 0.43933 0.44540 0.44719 0.45783 0.47383 0.48909 0.50478 0.51888 0.52536 0.54754 0.55380 0.56751 0.57829 0.58257 0.58555 0.59843 0.60413 0.60984 0.61538 0.63164 0.65366 0.65846 0.67169 0.70604 0.72318 0.73014 0.75858 0.76869 0.77579 0.78068 0.79026 0.79374 0.80604 0.81362 0.82371 0.82679 0.85340 0.85602 0.86931 0.88126 0.89245 0.93615 0.94594 0.95520 0.97422 0.98474 1.01395 1.02807 1.03877 1.04784 1.05910 1.10359 1.11460 1.13098 1.15615 1.17360 1.18416 1.23632 1.27795 1.31187 1.34310 1.38354 1.41054 1.41358 1.43361 1.58337 1.68394 1.70461 4.99374 5.03742 5.07607 7.30775 22.20221 22.45225 22.47776 22.52289 22.56926 22.57288 22.58700 22.65517 22.68265 22.69570 22.74265 22.77191 31.45525 31.45995 41.34037 41.39720 41.43537 41.53620 41.55048 191.54355</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O O O N N C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.985110 -0.555597 -0.229824 -0.231933 -0.475197 -0.527929 -0.392788 -0.665890 0.184442 0.379312 0.180066 0.158856 0.419303 -0.413649 -0.421928 -0.385779 0.049591 -0.361745 0.053128 -0.260260 0.315555 0.211884 0.285257 0.245449 0.357950 0.327471 0.381855 0.387291</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S O O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.985110 -0.168306 -0.229824 -0.231933 -0.475197 -0.527929 -0.034838 0.043435 0.184442 0.379312 0.180066 0.158856 0.419303 -0.413649 -0.106373 -0.173895 0.049591 -0.076488 0.053128 -0.014810</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">1.56310915e-01 2.67186158e+00 4.90508126e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.90094875e+02 -2.77925216e+00 2.30741929e+02 -2.21477775e+00 8.15067235e-01 8.84512741e+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">-5.1924 -0.0013 0.0007 0.0010 5.0121 6.0592 34.6888 49.9410 76.6357</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">34.6521 49.9395 76.6328 106.0728 130.0211 154.9465 173.5934 181.6726 186.5219 224.9074 239.5129 259.6350 289.3256 313.0044 325.6568 350.4767 364.5765 373.4341 392.4611 412.5951 441.6658 457.4908 466.9184 505.7554 516.2672 540.5964 557.1361 586.3120 607.6147 639.4528 665.7770 702.6304 722.2428 746.5641 752.8701 777.3961 791.3948 802.1191 807.1510 815.0328 882.3398 890.4970 944.2642 947.9014 965.7168 984.5340 1004.4544 1048.6446 1054.5888 1088.2110 1155.4735 1177.7728 1198.8520 1228.3993 1248.5225 1290.1192 1344.3753 1363.9290 1379.3652 1395.8915 1420.5045 1456.3194 1471.1488 1535.3417 1561.7753 1591.6672 1604.7990 1623.1065 1634.3312 1659.8600 3132.6846 3144.6146 3155.5275 3173.2326 3311.5320 3474.7741 3501.5106 3647.8021</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">8.0071 10.6113 5.3605 5.9280 9.4138 9.4079 3.3683 2.9397 4.1645 9.3777 3.3276 5.3807 4.0935 8.7930 7.8053 10.3066 4.6943 6.3096 9.9639 8.4661 2.0898 9.3280 2.0572 6.5511 3.9743 7.5012 7.8781 3.5383 5.5565 5.9642 3.4573 7.0605 3.8346 4.0956 2.4320 1.4205 1.6512 2.3717 4.2382 6.7527 6.1422 4.5328 1.4512 8.3224 1.6196 3.7017 1.3837 1.3654 1.8929 2.2717 3.4637 1.4190 1.8445 1.8011 2.4669 3.2492 4.7393 1.7619 3.8180 4.1653 7.4841 2.7533 5.2623 5.8102 5.2823 7.9662 6.6242 7.0767 5.3247 1.3253 1.0874 1.0922 1.0910 1.0987 1.0650 1.0661 1.0765 1.0869</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0057 0.0156 0.0185 0.0393 0.0938 0.1331 0.0598 0.0572 0.0854 0.2795 0.1125 0.2137 0.2019 0.5076 0.4877 0.7459 0.3676 0.5184 0.9042 0.8491 0.2402 1.1503 0.2642 0.9873 0.6241 1.2916 1.4408 0.7166 1.2087 1.4369 0.9029 2.0537 1.1785 1.3449 0.8122 0.5058 0.6093 0.8991 1.6268 2.6429 2.8174 2.1178 0.7623 4.4058 0.8899 2.1140 0.8226 0.8846 1.2403 1.5850 2.7247 1.1597 1.5619 1.6013 2.2656 3.1863 5.0467 1.9312 4.2800 4.7819 8.8976 3.4404 6.7103 8.0695 7.5912 11.8907 10.0514 10.9844 8.3796 2.1513 6.2875 6.3636 6.4007 6.5182 6.8811 7.5838 7.7760 8.5216</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.3737 0.6132 0.6224 2.5957 0.5498 6.5621 16.1291 15.2378 7.5848 6.6343 24.5437 10.3625 42.4990 7.1012 27.6229 8.8272 3.2969 3.9497 53.1360 50.5604 19.3781 12.3031 31.6191 50.5528 71.9861 3.9406 93.8297 0.5678 39.5117 13.9480 5.9165 5.4001 11.6652 2.2385 5.4901 41.6632 187.4861 105.8052 0.6409 109.1502 13.9729 7.5963 3.2380 65.2619 6.1660 7.5857 1.6661 58.8097 35.9946 38.6836 6.7838 1.3458 7.5170 75.9980 150.0932 48.3272 169.3745 0.5532 50.0209 2.0673 15.4627 20.5685 21.4061 101.0236 44.2754 461.9678 21.0330 121.3443 315.0260 295.8735 5.5871 13.5518 4.9370 12.1125 276.7991 53.5140 66.5327 60.5487</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                        y3="-1.255425"
                        z3="0.080082"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.790651"
                        y3="0.098227"
                        z3="0.045674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.93018"
                        y3="1.210956"
                        z3="-0.004198"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.678393"
                        y3="-2.767653"
                        z3="0.089349"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.347971"
                        y3="2.19526"
                        z3="-0.058499"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.934625"
                        y3="-1.831092"
                        z3="0.016381"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.34098"
                        y3="0.626864"
                        z3="-0.057829"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.068026"
                        y3="-2.952863"
                        z3="0.065974"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.32618"
                        y3="2.233039"
                        z3="-0.021975"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.044168"
                        y3="-3.660224"
                        z3="0.129368"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.023123"
                        y3="-1.94733"
                        z3="-0.000965"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.483573"
                        y3="-3.964738"
                        z3="0.087524"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.365966"
                        y3="2.704297"
                        z3="-0.109859"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.877236"
                        y3="-3.268022"
                        z3="0.167066"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.223936"
                        y3="-2.123259"
                        z3="0.254924"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.671262"
                        y3="0.95019"
                        z3="-2.055316"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.20379999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8N2O5S/c13-10-5-2-1-3-6-9(5)7(12(16)14-11(6)15)4-8(10)20(17,18)19/h1-4,14,17H,13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,16,18,15,10,12,11,14,9,13,19,17,8,7,4,3,2,5,6,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,18.1,19.1/rA:28SOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:s1;;;s1;s1;;;;s9;s9;s9;s8s10;s1s13;s11s14;s10;s3s7s11;s12;s4s7s12;s16s18;s15;s16;s18;s20;s7;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
