<?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-KIMIK2155</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157100</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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="-0.2241"
                        y3="0.2700"
                        z3="1.5237"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.6603"
                        y3="-0.7126"
                        z3="2.5054"/>
                  <atom elementType="O" id="a3" x3="0.2677" y3="1.5636" z3="1.9741"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.0159"
                        y3="2.5945"
                        z3="-0.0567"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.0945"
                        y3="0.7022"
                        z3="-0.3171"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.4865"
                        y3="0.5234"
                        z3="0.4015"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.4226"
                        y3="2.0118"
                        z3="-1.5998"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.1144"
                        y3="-1.3708"
                        z3="-1.3098"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0213"
                        y3="-0.4516"
                        z3="0.5269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6995"
                        y3="0.2920"
                        z3="-0.4387"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3307"
                        y3="-1.7988"
                        z3="0.7141"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0689"
                        y3="-0.6184"
                        z3="-0.3181"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6869"
                        y3="-0.3115"
                        z3="-1.2175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3181"
                        y3="-2.4023"
                        z3="-0.0647"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9962"
                        y3="-1.6588"
                        z3="-1.0306"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4035"
                        y3="1.7009"
                        z3="-0.6644"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5136"
                        y3="-0.3336"
                        z3="-0.6283"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.5349"
                        y3="1.4306"
                        z3="-0.0790"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.8193"
                        y3="-2.4062"
                        z3="1.4549"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.5262"
                        y3="-0.7705"
                        z3="-1.2563"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0168"
                        y3="-1.5294"
                        z3="0.2861"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.2227"
                        y3="0.2568"
                        z3="-1.9737"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.5585"
                        y3="-3.4516"
                        z3="0.0800"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.7647"
                        y3="-2.1289"
                        z3="-1.6370"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0823"
                        y3="1.2943"
                        z3="-2.1103"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.1794"
                        y3="2.9760"
                        z3="-1.8001"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6147"
                        y3="-2.2186"
                        z3="-1.5588"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.0890"
                        y3="-1.3176"
                        z3="-1.5869"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 3 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17899999999986</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/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28SO1O1O1O1NNNC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s6;s10;s11;s13s14;s4s7s10;s5s8s12;s6;s11;s12;s12;s13;s14;s15;s7;s7;s8;s8;/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-29559.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=000157100.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000157100</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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 6 9 16 17 12 18 16 25 26 17 27 28 10 11 13 16 14 19 17 20 21 15 22 15 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4559 1.4554 1.708 1.7508 1.2421 1.2277 1.4699 1.0277 1.3906 1.0151 1.0144 1.3788 1.0151 1.0146 1.3947 1.3949 1.3949 1.4572 1.3949 1.0859 1.5048 1.0945 1.0944 1.3949 1.0871 1.3948 1.0862 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">2 2 2 3 3 6 1 1 12 16 16 25 17 17 27 1 1 10 9 9 13 9 9 14 6 6 6 17 17 20 10 10 15 11 11 15 13 13 14 4 4 7 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">3 6 9 6 9 9 12 18 18 25 26 26 27 28 28 10 11 11 13 16 16 14 19 19 17 20 21 20 21 21 15 22 22 15 23 23 14 24 24 7 10 10 8 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">119.5031 108.7674 108.5942 108.737 107.5874 102.2883 119.9502 118.2263 115.9846 122.0814 120.9609 116.9575 122.3431 120.9363 116.7206 121.3532 118.6484 119.9984 120.0053 121.5955 118.3991 119.9963 121.8236 118.1798 109.5288 109.3374 110.9448 109.0044 108.4848 109.5098 120.0021 120.7352 119.2627 120.0094 120.0171 119.9734 119.9885 120.0136 119.998 121.0658 121.3075 117.6205 123.6266 124.173 112.2</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 18 18 18 25 25 26 26 27 27 28 28 1 1 11 11 1 1 10 10 9 9 16 16 9 9 13 13 9 9 19 19 6 6 20 20 21 21 10 10 22 22 11 11 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">12 18 12 18 12 18 10 11 10 11 10 11 17 20 21 17 20 21 4 10 4 10 5 12 5 12 13 16 13 16 14 19 14 19 15 22 15 22 4 7 4 7 15 23 15 23 5 8 5 8 5 8 14 24 14 24 13 24 13 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-54.7496 153.2205 173.6071 21.5772 60.0016 -92.0283 -175.1168 4.8708 -44.4461 135.5415 70.0054 -110.0071 149.861 -90.7561 30.1276 -57.5074 61.8755 -177.2407 179.5247 0.4177 -0.5835 -179.6904 179.8918 0.1124 -0.1394 -179.9189 -179.9944 -0.0729 0.0182 179.9397 179.994 0.21 -0.0182 -179.8022 -0.0041 179.9803 -179.9281 0.0564 90.9714 -89.9239 -89.1059 89.9988 0.0041 -179.9298 179.7959 -0.138 -0.0017 179.7763 -119.5894 60.1886 121.2294 -58.9926 -0.01 179.9834 -179.9947 -0.0012 0.01 -179.9834 179.9439 -0.0495</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</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= 8256 NPrTT= 42005 LenC2= 7511 LenP2D= 24441.</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= 200 RedAO= T EigKep= 6.17D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 23 out of a maximum of 143</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">0.00068 0.00500 0.00701 0.01133 0.01479 0.01780 0.01846 0.01902 0.01948 0.02014 0.02138 0.02154 0.02158 0.02161 0.02166 0.02178 0.02299 0.03004 0.03736 0.04229 0.05592 0.06725 0.08470 0.09098 0.09806 0.11058 0.11919 0.12980 0.13379 0.15065 0.15891 0.15957 0.15989 0.15998 0.16020 0.16072 0.16274 0.17754 0.18532 0.21605 0.22008 0.23130 0.23830 0.24287 0.24901 0.25228 0.25338 0.25861 0.26716 0.28558 0.28916 0.33382 0.34149 0.34409 0.35102 0.35270 0.35274 0.35326 0.36797 0.37838 0.41447 0.42351 0.44144 0.44961 0.45176 0.45245 0.45273 0.46322 0.46550 0.46728 0.47836 0.48670 0.49459 0.64202 0.83319 0.86104 0.90886 1.05220</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.94762087D-08.</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">0.00201140 0.00000187 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000072 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.09256 3.05739 3.61524 3.63779 2.40130 2.39363 2.79880 1.98967 2.58942 1.97124 1.92954 2.59746 1.92537 1.92782 2.67288 2.65992 2.68814 2.88727 2.66716 2.06912 2.92143 2.08708 2.10450 2.66271 2.06872 2.67034 2.06856 2.06908 2.11274 1.87867 1.84672 1.83736 1.96638 1.79504 1.95845 1.81018 1.87784 2.15106 2.03589 2.09136 2.13511 2.06998 2.07778 2.17082 1.94897 2.15965 2.02168 2.26326 1.99812 2.07216 2.08703 2.12384 1.88987 1.92205 1.92947 1.93390 1.89099 1.89752 2.12788 2.03503 2.12010 2.08661 2.08854 2.10782 2.09803 2.08895 2.09618 2.15514 2.07984 2.04585 2.15283 2.11127 2.01907 -0.37417 1.64745 -2.64978 -0.62816 1.57106 -2.69051 3.10929 -0.12238 -0.82885 2.22267 1.14045 -2.09122 2.24512 -1.92107 0.17611 0.26484 2.38183 -1.80417 -3.13412 0.08194 -0.09891 3.11715 -3.13349 0.00239 -0.01937 3.11651 3.02751 -0.09594 -0.01338 -3.13683 -3.06177 0.06106 -0.00958 3.11326 0.02296 -3.09923 -3.13397 0.02702 2.57196 -0.64075 -0.55168 2.51879 0.02359 -3.14039 -3.09883 0.02037 -0.19492 2.95225 -2.30457 0.84259 1.89836 -1.23766 -0.00972 3.13982 3.11153 -0.02212 -0.01442 3.11919 -3.13337 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00015 0.00000 0.00009 0.00004 0.00007 0.00003 -0.00006 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00023 0.00019 0.00028 0.00029 0.00005 -0.00003 -0.00038 0.00007 0.00000 -0.00010 0.00000 -0.00004 -0.00001 0.00000 0.00005 -0.00007 -0.00001 -0.00016 0.00000 -0.00001 0.00015 -0.00001 0.00005 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00019 -0.00019 0.00006 0.00003 -0.00048 0.00046 -0.00005 -0.00021 0.00013 0.00021 0.00000 -0.00016 -0.00005 0.00007 -0.00003 0.00006 -0.00008 0.00000 -0.00004 0.00009 -0.00005 0.00001 0.00001 -0.00002 0.00004 0.00009 -0.00010 0.00018 -0.00016 -0.00006 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00016 0.00005 0.00011 0.00007 0.00001 -0.00008 0.00113 0.00115 0.00101 0.00102 0.00132 0.00134 -0.00013 -0.00037 -0.00021 -0.00046 -0.00012 -0.00037 0.00020 0.00051 0.00042 0.00040 0.00071 0.00063 -0.00036 -0.00055 0.00020 0.00000 -0.00009 -0.00016 -0.00029 -0.00036 -0.00042 -0.00076 -0.00014 -0.00048 0.00037 0.00043 0.00013 0.00019 0.00000 -0.00008 0.00029 0.00021 0.00094 0.00112 0.00061 0.00079 0.00002 0.00003 -0.00004 -0.00003 -0.00112 -0.00104 -0.00137 -0.00129 -0.00130 -0.00123 0.00014 0.00003 0.00023 0.00012 -0.00015 -0.00004 -0.00016 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00012 -0.00005 0.00008 -0.00001 0.00006 0.00003 0.00009 -0.00001 0.00001 0.00006 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00001 0.00002 -0.00002 0.00000 0.00006 0.00003 0.00001 0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00013 -0.00010 -0.00002 0.00006 -0.00006 0.00005 0.00005 -0.00009 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00017 0.00016 0.00023 0.00003 -0.00017 -0.00008 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00003 0.00009 -0.00010 0.00001 0.00000 0.00005 -0.00011 -0.00006 -0.00004 0.00000 -0.00040 -0.00041 -0.00045 -0.00046 -0.00035 -0.00036 0.00119 0.00121 0.00136 0.00120 0.00123 0.00138 0.00029 0.00035 -0.00003 0.00003 -0.00024 -0.00024 -0.00002 -0.00002 -0.00015 -0.00001 -0.00013 0.00001 0.00016 0.00011 0.00014 0.00010 0.00008 0.00008 -0.00004 -0.00004 -0.00009 -0.00015 0.00004 -0.00001 -0.00010 -0.00012 -0.00005 -0.00007 -0.00096 -0.00096 -0.00106 -0.00106 -0.00087 -0.00087 -0.00005 0.00000 -0.00005 0.00000 0.00006 0.00001 0.00007 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00035 0.00014 0.00036 0.00028 0.00011 0.00000 -0.00029 0.00005 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00005 -0.00007 -0.00001 -0.00022 0.00001 0.00001 0.00013 0.00000 0.00012 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00022 -0.00022 0.00003 0.00016 -0.00058 0.00044 0.00001 -0.00027 0.00018 0.00025 -0.00009 -0.00014 -0.00005 0.00007 -0.00003 0.00005 -0.00011 0.00004 -0.00008 0.00012 -0.00003 0.00002 -0.00001 -0.00002 -0.00013 0.00025 0.00013 0.00021 -0.00033 -0.00015 0.00006 -0.00008 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00014 0.00001 0.00015 0.00016 -0.00009 -0.00007 0.00114 0.00120 0.00090 0.00096 0.00128 0.00134 -0.00053 -0.00078 -0.00066 -0.00092 -0.00047 -0.00073 0.00139 0.00172 0.00179 0.00160 0.00193 0.00200 -0.00007 -0.00020 0.00016 0.00003 -0.00032 -0.00040 -0.00030 -0.00038 -0.00057 -0.00076 -0.00027 -0.00047 0.00053 0.00054 0.00027 0.00028 0.00009 0.00000 0.00025 0.00017 0.00085 0.00097 0.00065 0.00077 -0.00008 -0.00009 -0.00009 -0.00010 -0.00208 -0.00200 -0.00243 -0.00236 -0.00218 -0.00210 0.00009 0.00003 0.00018 0.00012 -0.00009 -0.00004 -0.00009 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.09221 3.05753 3.61559 3.63807 2.40142 2.39363 2.79851 1.98972 2.58942 1.97121 1.92955 2.59743 1.92536 1.92783 2.67294 2.65986 2.68814 2.88705 2.66717 2.06914 2.92155 2.08708 2.10462 2.66271 2.06874 2.67032 2.06855 2.06907 2.11296 1.87845 1.84675 1.83753 1.96581 1.79548 1.95846 1.80991 1.87802 2.15131 2.03580 2.09122 2.13507 2.07005 2.07775 2.17087 1.94886 2.15969 2.02159 2.26338 1.99809 2.07218 2.08702 2.12383 1.88973 1.92230 1.92960 1.93411 1.89066 1.89737 2.12794 2.03496 2.12012 2.08658 2.08855 2.10783 2.09802 2.08896 2.09618 2.15500 2.07984 2.04600 2.15299 2.11118 2.01900 -0.37303 1.64865 -2.64888 -0.62720 1.57234 -2.68917 3.10876 -0.12317 -0.82951 2.22175 1.13998 -2.09195 2.24651 -1.91936 0.17790 0.26644 2.38377 -1.80216 -3.13419 0.08174 -0.09875 3.11718 -3.13381 0.00199 -0.01967 3.11613 3.02694 -0.09671 -0.01366 -3.13730 -3.06125 0.06160 -0.00931 3.11354 0.02305 -3.09923 -3.13372 0.02719 2.57281 -0.63978 -0.55103 2.51956 0.02351 -3.14048 -3.09892 0.02028 -0.19699 2.95025 -2.30701 0.84023 1.89619 -1.23976 -0.00963 3.13985 3.11171 -0.02199 -0.01452 3.11915 -3.13346 0.00021</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">0.000147 0.000021 0.006447 0.002011</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">-1.551443e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 6 9 16 17 12 18 16 25 26 17 27 28 10 11 13 16 14 19 17 20 21 15 22 15 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.6365 1.6179 1.9131 1.925 1.2707 1.2667 1.4811 1.0529 1.3703 1.0431 1.0211 1.3745 1.0189 1.0202 1.4144 1.4076 1.4225 1.5279 1.4114 1.0949 1.546 1.1044 1.1137 1.409 1.0947 1.4131 1.0946 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">2 2 2 3 3 6 1 1 12 16 16 25 17 17 27 1 1 10 9 9 13 9 9 14 6 6 6 17 17 20 10 10 15 11 11 15 13 13 14 4 4 7 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">3 6 9 6 9 9 12 18 18 25 26 26 27 28 28 10 11 11 13 16 16 14 19 19 17 20 21 20 21 21 15 22 22 15 23 23 14 24 24 7 10 10 8 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">121.0509 107.6399 105.809 105.2731 112.6655 102.8481 112.2109 103.7155 107.5924 123.2466 116.648 119.8259 122.3329 118.6009 119.0478 124.3789 111.6677 123.7389 115.8337 129.6751 114.484 118.7259 119.578 121.6871 108.2815 110.1253 110.5504 110.8043 108.3456 108.7197 121.9187 116.5989 121.4728 119.5538 119.6644 120.7691 120.208 119.6882 120.1022 123.4805 119.1659 117.2186 123.348 120.967 115.6842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">2 2 3 3 9 9 2 2 3 3 6 6 1 1 1 18 18 18 25 25 26 26 27 27 28 28 1 1 11 11 1 1 10 10 9 9 16 16 9 9 13 13 9 9 19 19 6 6 20 20 21 21 10 10 22 22 11 11 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">12 18 12 18 12 18 10 11 10 11 10 11 17 20 21 17 20 21 4 10 4 10 5 12 5 12 13 16 13 16 14 19 14 19 15 22 15 22 4 7 4 7 15 23 15 23 5 8 5 8 5 8 14 24 14 24 13 24 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-21.4382 94.3918 -151.8212 -35.9912 90.0149 -154.1551 178.1491 -7.012 -47.4895 127.3494 65.3432 -119.8179 128.6358 -110.0695 10.0905 15.1742 136.4689 -103.3711 -179.5718 4.6948 -5.6672 178.5993 -179.5356 0.1368 -1.1096 178.5628 173.4633 -5.4972 -0.7669 -179.7274 -175.4267 3.4986 -0.5489 178.3764 1.3157 -177.5727 -179.5634 1.5482 147.3627 -36.7123 -31.6092 144.3158 1.3517 -179.9312 -177.5499 1.1672 -11.1679 169.1512 -132.0424 48.2768 108.7682 -70.9127 -0.5571 179.8982 178.2775 -1.2672 -0.8265 178.7163 -179.5291</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.2241"
                                 y3="0.2700"
                                 z3="1.5237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.6603"
                                 y3="-0.7126"
                                 z3="2.5054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.2677" y3="1.5636" z3="1.9741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.0159"
                                 y3="2.5945"
                                 z3="-0.0567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.0945"
                                 y3="0.7022"
                                 z3="-0.3171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.4865"
                                 y3="0.5234"
                                 z3="0.4015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.4226"
                                 y3="2.0118"
                                 z3="-1.5998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.1144"
                                 y3="-1.3708"
                                 z3="-1.3098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.0213"
                                 y3="-0.4516"
                                 z3="0.5269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6995"
                                 y3="0.2920"
                                 z3="-0.4387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3307"
                                 y3="-1.7988"
                                 z3="0.7141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.0689"
                                 y3="-0.6184"
                                 z3="-0.3181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6869"
                                 y3="-0.3115"
                                 z3="-1.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3181"
                                 y3="-2.4023"
                                 z3="-0.0647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9962"
                                 y3="-1.6588"
                                 z3="-1.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.4035"
                                 y3="1.7009"
                                 z3="-0.6644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.5136"
                                 y3="-0.3336"
                                 z3="-0.6283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.5349"
                                 y3="1.4306"
                                 z3="-0.0790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.8193"
                                 y3="-2.4062"
                                 z3="1.4549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.5262"
                                 y3="-0.7705"
                                 z3="-1.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0168"
                                 y3="-1.5294"
                                 z3="0.2861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.2227"
                                 y3="0.2568"
                                 z3="-1.9737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.5585"
                                 y3="-3.4516"
                                 z3="0.0800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.7647"
                                 y3="-2.1289"
                                 z3="-1.6370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.0823"
                                 y3="1.2943"
                                 z3="-2.1103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.1794"
                                 y3="2.9760"
                                 z3="-1.8001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.6147"
                                 y3="-2.2186"
                                 z3="-1.5588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.0890"
                                 y3="-1.3176"
                                 z3="-1.5869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 3 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17899999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28SO1O1O1O1NNNC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s6;s10;s11;s13s14;s4s7s10;s5s8s12;s6;s11;s12;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.455853 0.000000 1.455379 2.514866 0.000000 3.594240 4.966217 2.871081 0.000000 4.307591 4.664965 5.002039 6.401999 0.000000 1.707981 2.576179 2.575326 4.094656 2.711092 0.000000 3.634328 5.044571 3.605224 2.293317 4.874891 3.140891 0.000000 5.084819 5.188428 6.212689 7.407729 2.298517 3.663659 5.666608 0.000000 1.750811 2.609667 2.592939 3.257076 5.311779 2.693587 3.309023 5.531167 0.000000 2.748042 3.904562 3.080361 2.355321 5.809775 3.303041 2.436460 6.109431 1.394733 0.000000 2.711603 2.890098 3.744770 4.512728 6.062274 3.664280 4.549665 5.824815 1.394891 2.415865 0.000000 2.754046 3.156767 3.933828 5.203523 2.418065 1.469939 3.842952 2.394503 3.207987 3.878687 3.743803 0.000000 4.040574 5.022411 4.422085 3.200396 6.915612 4.553623 3.266639 6.883917 2.415943 1.394884 2.789699 4.849819 0.000000 4.015841 4.281515 4.908076 5.005936 7.129030 4.822037 5.043187 6.632595 2.415970 2.789587 1.394884 4.742603 2.415865 0.000000 4.540380 5.173836 5.182354 4.472139 7.507425 5.187245 4.518928 7.121905 2.789869 2.416071 2.416085 5.219706 1.394925 1.394839 0.000000 3.079665 4.486857 2.875861 1.242117 5.598752 3.297688 1.390610 6.348157 2.489684 1.457242 3.762109 4.190064 2.450059 4.246455 3.736092 0.000000 3.976965 4.255001 4.966899 6.282982 1.227669 2.429830 4.683843 1.378835 4.681210 5.253926 5.236038 1.504823 6.228471 6.213364 6.655486 5.321500 0.000000 2.373570 3.469489 2.735375 3.736755 2.671855 1.027733 2.546062 4.002066 3.231710 3.447773 4.389726 2.130898 4.706877 5.434789 5.566040 3.008313 2.707284 0.000000 2.873232 2.482146 4.041428 5.359458 6.078451 3.874135 5.385841 5.749523 2.173120 3.411855 1.085932 3.831639 3.875232 2.134385 3.387508 4.658432 5.235400 4.755643 0.000000 3.241374 3.860508 4.370536 5.030779 3.105979 2.103344 3.414236 2.657443 3.125901 3.493210 3.619635 1.094476 4.238207 4.342963 4.614338 3.878312 2.129560 2.496188 3.940494 0.000000 2.825468 2.726270 4.199397 5.778125 3.108171 2.123328 4.695465 2.640450 3.232598 4.201633 3.385486 1.094392 5.086147 4.435806 5.184652 4.799660 2.122846 3.021113 3.190350 1.787628 0.000000 4.910439 6.006643 5.101458 3.255165 7.515592 5.281024 3.325716 7.544725 3.406023 2.162777 3.876780 5.613200 1.087145 3.396085 2.147152 2.666305 6.894665 5.253804 4.962177 4.911421 5.979094 0.000000 4.865947 4.872921 5.829889 6.071938 7.853289 5.680318 6.101847 7.126631 3.400398 3.875754 2.154373 5.440435 3.400032 1.086168 2.153868 5.332580 6.862508 6.373153 2.451128 5.065449 4.966961 4.290813 0.000000 5.626302 6.224629 6.237276 5.278841 8.457203 6.226177 5.321317 7.922247 3.875828 3.400255 3.400146 6.168630 2.154200 2.153956 1.085959 4.603106 7.564009 6.571390 4.279267 5.475747 6.122373 2.469554 2.480432 0.000000 3.778261 5.066204 4.108205 3.210956 4.434399 2.979128 1.015057 4.899121 3.349765 2.640769 4.420528 3.288918 3.323275 4.859141 4.400422 2.112712 4.076788 2.500961 5.217014 2.660369 4.178314 3.466712 5.856177 5.171240 0.000000 4.304985 5.731335 4.030789 2.560804 5.063169 3.692900 1.014371 6.129583 4.227549 3.371642 5.517736 4.491201 4.175480 6.042496 5.477943 2.100980 5.095568 2.879109 6.322387 4.152235 5.429010 4.084833 7.106964 6.240271 1.729979 0.000000 5.214509 5.245402 6.469888 7.558167 3.209844 3.986298 5.847885 1.015119 5.381908 5.983181 5.458872 2.547445 6.592699 6.120800 6.655552 6.429989 2.104585 4.453317 5.364507 2.559362 2.536126 7.283528 6.504948 7.380359 5.012232 6.437180 0.000000 5.988619 6.060225 7.048139 8.253826 2.584766 4.507884 6.439162 1.014623 6.523333 7.070566 6.836571 3.349588 7.849415 7.639293 8.111495 7.219065 2.090228 4.738986 6.733915 3.619690 3.604359 8.468336 8.112753 8.890935 5.671244 6.799742 1.728048 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5911757 0.3129036 0.2932739</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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="200">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="200">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   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="200">0.74090 1.22758 0.97504 1.00613 1.14609 0.40899 1.79868 1.80102 1.79917 0.20845 0.20680 0.20851 0.73711 0.76921 0.73547 0.43051 0.23099 0.42961 1.13255 0.85902 0.95942 1.01519 1.20885 1.11375 1.08224 0.43867 0.37627 0.35730 1.13258 0.85898 0.96221 1.03210 1.19418 1.00372 1.19755 0.42456 0.28353 0.42384 1.13253 0.85913 0.97872 0.85708 1.10558 1.17553 1.09647 0.34171 0.29892 0.33438 1.13248 0.85922 0.97594 0.83499 1.24050 1.08127 1.07563 0.37699 0.26218 0.36820 1.15920 0.83115 0.80741 0.81031 1.07671 0.95684 1.06566 0.35903 0.19146 0.33626 1.15916 0.83127 0.82965 0.71482 1.06744 0.99452 1.07659 0.35852 0.22721 0.36112 1.15912 0.83131 0.82604 0.71734 1.00514 1.00768 1.13768 0.24044 0.22941 0.46232 1.17422 0.81373 0.74217 0.57084 0.85993 0.93619 0.87667 0.16265 0.07691 0.09589 1.17424 0.81379 0.76214 0.33777 0.87189 0.91236 0.86702 -0.01898 -0.06165 -0.03344 1.17435 0.81399 0.75562 0.52887 0.85193 0.91382 0.86592 0.10441 0.06159 0.19377 1.17422 0.81422 0.73334 0.63823 0.89156 0.87239 0.91870 0.10740 0.14394 0.15097 1.17435 0.81400 0.75578 0.53846 0.84731 0.92395 0.86279 0.13950 0.08026 0.21747 1.17438 0.81411 0.75694 0.52327 0.84090 0.94159 0.84278 0.08723 0.15527 0.08466 1.17440 0.81410 0.75960 0.51762 0.85213 0.91723 0.85062 0.18828 0.00946 0.13818 1.17444 0.81392 0.78932 0.25260 0.80205 0.92499 0.79856 0.12620 0.13675 0.09955 1.17451 0.81414 0.79526 0.18105 0.89852 0.83726 0.76605 0.11950 0.05297 0.12899 0.47841 0.16734 0.51190 0.18702 0.51795 0.25445 0.50952 0.20430 0.51651 0.21411 0.51813 0.23132 0.51845 0.23357 0.49602 0.18582 0.48776 0.16518 0.49637 0.18798 0.48919 0.16681</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2787 -7.0540 -9.3937</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.7507</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.6091 -102.2855 -110.3641</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6835 5.9378 -4.6256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.1895 4.1341 -3.9445 0.6835 5.9378 -4.6256</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">20.8691 -41.4448 -69.5100 -19.0602 -95.1981 -66.3094 5.1421 2.5985 -39.1497 -18.2859</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3011.1623 -1208.1979 -1076.5056 207.9702 107.7239 -89.4353 -61.1439 27.7506 -9.5266 -698.9385 -611.3419 -363.6739 93.7399 27.3425 7.2496</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="-0.331666"
                                 y3="0.111396"
                                 z3="1.199867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.877627"
                                 y3="-1.188426"
                                 z3="2.030864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.108765"
                                 y3="1.536691"
                                 z3="1.93229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.727625"
                                 y3="2.504609"
                                 z3="-1.343676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.240262"
                                 y3="0.799791"
                                 z3="-0.06721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.573581"
                                 y3="0.459633"
                                 z3="-0.213049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.437536"
                                 y3="2.093701"
                                 z3="-1.351937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.755404"
                                 y3="-1.243637"
                                 z3="-1.050534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.234027"
                                 y3="-0.489996"
                                 z3="0.255043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.99798"
                                 y3="0.31707"
                                 z3="-0.619961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.596572"
                                 y3="-1.797584"
                                 z3="0.629243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.387405"
                                 y3="-0.731238"
                                 z3="-0.549295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.19986"
                                 y3="-0.265264"
                                 z3="-1.109748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.782026"
                                 y3="-2.350751"
                                 z3="0.099381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.58717"
                                 y3="-1.575494"
                                 z3="-0.765217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.739228"
                                 y3="1.741221"
                                 z3="-1.109097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.87758"
                                 y3="-0.319962"
                                 z3="-0.535217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.220902"
                                 y3="1.182275"
                                 z3="0.196021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.967513"
                                 y3="-2.352373"
                                 z3="1.333071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.097638"
                                 y3="-1.121897"
                                 z3="-1.540861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.23802"
                                 y3="-1.533488"
                                 z3="0.208532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.821528"
                                 y3="0.363412"
                                 z3="-1.755279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.077983"
                                 y3="-3.366797"
                                 z3="0.379176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.519352"
                                 y3="-1.988163"
                                 z3="-1.164676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.371631"
                                 y3="1.466502"
                                 z3="-1.15193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.272441"
                                 y3="3.053963"
                                 z3="-1.657262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.447235"
                                 y3="-2.143024"
                                 z3="-1.416886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.752324"
                                 y3="-1.02727"
                                 z3="-1.042751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 3 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17899999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28SO1O1O1O1NNNC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s6;s10;s11;s13s14;s4s7s10;s5s8s12;s6;s11;s12;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.636510 0.000000 1.617899 2.833219 0.000000 4.642881 6.166350 4.440038 0.000000 4.166112 4.434212 4.648687 7.286097 0.000000 1.913101 2.869773 2.812156 4.894959 2.692241 0.000000 3.321582 4.893398 3.375626 2.326676 5.020609 2.830519 0.000000 5.144888 4.953304 6.182129 8.374426 2.325488 3.704930 6.180234 0.000000 1.925036 2.846125 2.953593 3.708692 5.633404 3.000595 3.145198 6.176228 0.000000 2.963331 4.190764 3.527016 2.416914 6.281259 3.597492 2.475316 6.944738 1.414429 0.000000 2.772710 2.908139 3.965287 4.866268 6.426511 3.981753 4.517802 6.593642 1.407570 2.488655 0.000000 2.827660 3.024181 4.061277 6.104529 2.451435 1.481061 4.074899 2.474109 3.717516 4.509494 4.289303 0.000000 4.236493 5.228916 4.842318 2.819561 7.587927 4.910732 3.640577 8.015419 2.403675 1.422504 2.818267 5.634604 0.000000 4.119261 4.298218 5.179617 5.065560 7.698454 5.192994 5.230306 7.704599 2.425477 2.872185 1.411399 5.455879 2.446597 0.000000 4.697279 5.282262 5.533731 4.209593 8.209621 5.574942 4.871080 8.354045 2.785052 2.475565 2.440558 6.037792 1.409047 1.413085 0.000000 3.503748 5.028927 3.564681 1.270716 6.142158 3.663342 1.370260 7.147940 2.663538 1.527879 3.945291 4.843090 2.481819 4.392275 3.812315 0.000000 3.971158 4.042119 4.872343 7.229146 1.266655 2.453563 5.011290 1.374519 5.175129 5.910601 5.788410 1.545953 7.100932 6.991221 7.573094 6.010520 0.000000 2.392426 3.285005 2.757058 5.348566 2.072051 1.052889 3.208452 3.723257 3.838816 4.383306 4.862135 2.060279 5.760648 6.125431 6.500998 4.206945 2.352872 0.000000 2.788506 2.290464 4.079492 5.818354 6.246426 4.093290 5.220892 6.297829 2.168323 3.464408 1.094933 4.174548 3.912386 2.194185 3.445135 4.828793 5.576390 4.894140 0.000000 3.485865 3.774926 4.804840 6.039337 3.233476 2.130483 4.099131 2.705358 3.837260 4.437654 4.337407 1.104437 5.383602 5.292598 5.755381 4.806808 2.196045 2.888106 4.378208 0.000000 2.706025 2.300137 4.114738 6.585834 3.086939 2.142834 4.769713 2.829573 3.625762 4.696239 3.866632 1.113653 5.737316 5.087307 5.906165 5.317740 2.171167 2.715845 3.494367 1.802634 0.000000 5.103471 6.230981 5.515610 2.439419 8.248178 5.612034 3.822039 8.754600 3.385979 2.148585 3.912324 6.418995 1.094721 3.447754 2.189636 2.579124 7.825076 6.402271 5.005876 6.106443 6.646270 0.000000 4.939339 4.808349 6.050762 6.128979 8.433055 6.052218 6.307594 8.240984 3.419293 3.966806 2.172450 6.138297 3.442565 1.094634 2.185788 5.486262 7.648476 6.986114 2.528449 5.959292 5.625836 4.361561 0.000000 5.790646 6.322850 6.590543 4.840178 9.257858 6.634842 5.775629 9.305291 3.879879 3.459498 3.434692 7.047115 2.170819 2.178902 1.094909 4.651933 8.584147 7.571935 4.357401 6.684047 6.910463 2.523029 2.522232 0.000000 2.714564 4.175506 3.096198 3.274114 4.072766 1.827558 1.043136 5.154862 2.895789 2.686864 4.207215 3.042461 3.969425 5.107127 5.007533 2.129091 3.982897 2.305984 4.748931 3.135311 3.786054 4.377604 6.132283 5.988036 0.000000 4.145701 5.737838 3.915650 2.535361 5.289049 3.496298 1.021070 6.642041 4.140194 3.397656 5.524396 4.757112 4.459465 6.212468 5.763250 2.043341 5.464891 3.626932 6.217209 4.802982 5.552324 4.454738 7.296870 6.610743 1.786119 0.000000 5.372868 5.053745 6.601485 8.548946 3.244167 4.059671 6.466455 1.018861 6.148544 6.944634 6.390116 2.643625 7.880253 7.389481 8.080744 7.311252 2.103664 4.314584 6.076643 2.564893 2.809653 8.646917 7.832775 8.971470 5.450635 7.024372 0.000000 5.975736 5.765046 6.875647 9.190988 2.564403 4.512336 6.939050 1.020159 7.126151 7.877386 7.575964 3.413768 8.984806 8.711555 9.359686 7.987007 2.067012 4.345984 7.249596 3.689688 3.764611 9.700532 9.244976 10.317243 5.931498 7.302868 1.757311 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6396843 0.2631234 0.2335372</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= 196 196 196 196 196 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="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= 8256 NPrTT= 42005 LenC2= 7356 LenP2D= 23641.</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= 200 RedAO= T EigKep= 7.40D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 192 193 193 193 193 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">-1210.78238357266</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.08173097016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.700652602497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.08277509153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.001044121370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.19543502634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112659934812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.40375501330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208319986959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.45713002462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053375011324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46374882757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006618802946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46519074623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001441918659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46541186871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221122480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46542209601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010227300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46542414251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002046498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544085737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016714866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544071438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544113669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000422313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544126915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544129852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544129936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544129950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544129955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.46544129955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1211.46544130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.208748627306e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.694232371045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.850979890663e+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=206217456.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      142206 IEndB=      142206 NGot=  2818572288 MDV=  2616415033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2616415033 LenY=  2616374592</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.09643329e-01 -2.77525763e+00 -3.69578126e+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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011200778 -0.011634748 -0.099108864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052640320 -0.117973841 0.107053840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046964739 0.150527795 0.051049873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018898603 0.022405725 0.009155402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021711804 0.038498377 0.008293569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030270058 -0.002361176 -0.027111068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005908119 -0.009005829 -0.004435355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004159182 -0.009249969 -0.006981643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031702724 -0.033682938 -0.022430708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003794088 -0.010325065 -0.005994470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002916188 -0.009192218 0.007089904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016363881 0.017353603 0.013204426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007058920 -0.001166458 -0.007350030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002883865 -0.009350781 -0.000183635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008313182 -0.004925566 -0.005130887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011508587 0.029686352 -0.011056709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004684 -0.028208134 -0.010729800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055292 -0.000456956 0.008904264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005242135 0.001315157 0.006669315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004606525 -0.008848118 -0.011008146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003991959 -0.004133310 0.005300350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117258 0.005194825 -0.002668084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000924390 -0.005639086 0.001343579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004620535 -0.002402369 -0.003496575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000170901 -0.004421769 -0.003285986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003281034 0.007071127 0.001935943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002931470 -0.003145536 0.000161195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004538702 0.004070906 0.000810300</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.150527795</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030347531</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">1</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">-1211.56523141018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56525166122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020251032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56524680686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004854353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56525186212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005055259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56525200623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56525203260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56525203534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56525203547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56525203550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56525203549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-1211.56525204</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.206785426001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.556265671396e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.783601286118e+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=206217456.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      142206 IEndB=      142206 NGot=  2818572288 MDV=  2616415033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2616415033 LenY=  2616374592</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=  20100 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"/>
                  </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="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-88.314527 -18.785421 -18.784140 -18.772467 -18.734312 -14.058128 -14.055396 -14.011237 -10.043100 -10.012387 -9.981477 -9.972400 -9.959421 -9.945832 -9.942553 -9.939639 -9.936495 -7.905746 -5.925654 -5.923989 -5.922763 -0.993364 -0.985006 -0.946865 -0.899400 -0.865788 -0.854675 -0.826116 -0.816124 -0.729207 -0.719582 -0.685862 -0.640455 -0.600952 -0.573731 -0.566532 -0.543119 -0.532086 -0.510128 -0.494995 -0.473277 -0.465924 -0.456397 -0.443685 -0.433472 -0.425166 -0.423572 -0.410806 -0.405523 -0.379160 -0.373216 -0.365798 -0.360328 -0.353728 -0.342810 -0.334903 -0.288212 -0.271725 -0.268106 -0.265822 -0.261430 -0.258999 -0.254364 -0.249244 -0.245241 -0.225255 -0.206670 -0.112678 -0.101036 -0.077821 -0.055556 -0.046935 -0.023687 -0.006609 -0.001959 0.022781 0.057623 0.073117 0.075932 0.090737 0.100338 0.101714 0.114377 0.122754 0.125152 0.139448 0.148176 0.156628 0.168491 0.177716 0.187303 0.208946 0.215244 0.224846 0.232703 0.242250 0.244493 0.257859 0.259403 0.271821 0.288399 0.306293 0.313722 0.318653 0.325480 0.332745 0.339080 0.346579 0.355330 0.361427 0.369672 0.381898 0.384523 0.392675 0.399527 0.410748 0.417514 0.431414 0.437770 0.452623 0.458984 0.463426 0.471761 0.479913 0.493159 0.506040 0.519608 0.554191 0.562948 0.567343 0.579042 0.582550 0.590596 0.618191 0.618573 0.649058 0.666976 0.678335 0.692558 0.694262 0.731550 0.736157 0.748670 0.767596 0.774965 0.785857 0.808994 0.824768 0.833050 0.833852 0.853627 0.870430 0.882544 0.892252 0.910188 0.913317 0.945926 0.964461 0.990527 1.000015 1.004982 1.035158 1.038926 1.071073 1.085300 1.120226 1.130815 1.153293 1.206176 1.222933 1.262307 1.293598 1.324592 1.371283 1.430317 1.453432 1.572254 1.650342 1.687847 5.061973 5.086269 5.120193 7.368251 22.242302 22.358883 22.492577 22.543591 22.545857 22.552062 22.637962 22.661499 22.752164 31.405859 31.436704 31.478829 41.410885 41.433286 41.506310 41.556281 191.609539</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">121.098129 29.118613 29.118649 29.117781 29.117720 22.046020 22.047821 22.044806 15.958996 15.957504 15.953465 15.956574 15.954124 15.954148 15.955704 15.955561 15.954272 18.407035 17.468913 17.475434 17.476966 2.533219 2.511505 2.476765 2.848015 2.133782 1.975710 1.977985 1.711687 1.835017 1.669721 1.836063 2.203777 1.649874 1.707850 1.705111 1.664284 1.349794 1.423724 1.601823 1.606064 1.305840 1.564652 1.648599 1.686315 1.696309 1.666700 1.369538 2.305897 1.405705 1.873556 1.706018 1.765675 1.567923 1.400404 1.782754 2.040058 1.466683 1.953419 2.050008 1.669215 1.991558 2.144499 2.036583 2.328776 2.044272 2.361748 3.183493 1.884509 1.573720 2.177224 2.688232 2.912006 2.061071 2.645954 1.426768 1.601134 1.460872 1.688443 1.481260 1.366819 1.368118 1.181801 1.343359 1.358227 1.523389 1.480004 1.657724 2.091917 1.505421 1.865485 1.269099 1.544161 1.338553 1.493673 1.323602 1.428122 1.537001 1.349673 1.570046 1.585545 1.903755 1.619972 1.746577 1.817647 1.757999 1.841468 1.754783 1.881582 1.923399 1.882774 1.898078 1.898265 1.785076 1.897311 2.176932 2.329524 2.156721 2.143171 2.441051 2.625340 2.296753 2.477095 2.726797 2.246346 2.230935 2.822386 2.330920 2.250972 2.600802 2.352072 2.308739 3.093295 2.021961 2.352033 2.449767 2.384622 2.367422 2.502993 2.642473 2.630269 2.538521 2.625687 2.729668 2.731456 2.681635 2.686852 2.811488 2.789045 2.750638 2.763587 2.841275 2.931830 2.801258 2.972502 2.940573 2.906665 2.953905 2.944638 2.970134 2.730019 2.927737 2.853865 2.946855 2.652523 2.714082 3.277152 3.213885 2.922269 2.827281 2.972872 3.374953 3.502358 3.747060 4.517466 2.982257 4.740422 4.947858 5.137410 13.889080 13.802981 13.868791 29.745716 57.411452 57.408895 57.407317 57.403582 57.396033 57.386730 57.395379 57.400353 57.384887 80.073307 80.072153 80.074516 105.855706 105.852014 105.846092 105.844813 495.393331</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.206785426001D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6295.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T05:50:53.000+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 N N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.139728 -0.543250 -0.513254 -0.180057 -0.207407 -0.594034 -0.620301 -0.616482 -0.309184 0.374857 -0.264267 -0.444964 -0.353875 -0.221131 -0.221602 0.081606 0.231747 0.354251 0.301080 0.227593 0.286178 0.269382 0.250554 0.247984 0.318157 0.347057 0.315642 0.343992</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">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   N  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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">0.74107 1.22732 0.97848 1.00463 1.14185 0.61039 1.79762 1.79643 1.79605 0.20987 0.20796 0.20983 0.69889 0.70504 0.68029 0.53040 0.26410 0.46525 1.13286 0.85889 0.97973 1.01469 1.17662 0.96900 1.11561 0.47966 0.35902 0.44621 1.13290 0.85884 0.98501 1.01940 1.22744 0.88433 1.13905 0.49363 0.31751 0.43479 1.13253 0.85919 0.97304 0.86262 1.13900 1.17309 1.06179 0.32552 0.36012 0.38321 1.13254 0.85919 0.97484 0.85953 1.28114 1.04491 1.04781 0.44056 0.25505 0.36744 1.15977 0.83051 0.85082 0.90420 0.98045 0.95286 0.98388 0.33150 0.22587 0.39157 1.15916 0.83120 0.82795 0.74931 0.98634 1.01996 1.12943 0.17870 0.26833 0.49801 1.15912 0.83132 0.82658 0.72051 0.98825 1.01096 1.14609 0.21221 0.23402 0.46915 1.17448 0.81374 0.74445 0.64258 0.78812 0.90910 0.85418 0.07982 0.04522 0.11328 1.17439 0.81386 0.75831 0.47546 0.87687 0.89091 0.82223 -0.11854 -0.01070 0.02006 1.17438 0.81404 0.75613 0.55030 0.88889 0.88670 0.84062 0.08565 0.04710 0.22075 1.17425 0.81427 0.73073 0.66105 0.83838 0.86264 0.96331 0.09091 0.10916 0.20933 1.17442 0.81399 0.75957 0.56411 0.86719 0.91277 0.82027 0.11566 0.08304 0.22148 1.17443 0.81413 0.75831 0.53307 0.86508 0.92304 0.81249 0.04239 0.15952 0.13927 1.17443 0.81413 0.75915 0.52952 0.89580 0.89879 0.80740 0.16333 0.02618 0.14885 1.17453 0.81403 0.78962 0.24261 0.85453 0.87117 0.76243 0.03751 0.13803 0.17550 1.17459 0.81423 0.79604 0.21587 0.89447 0.82856 0.74222 0.10646 0.05067 0.12884 0.46784 0.16689 0.50376 0.18856 0.50988 0.23136 0.49557 0.21050 0.50695 0.20351 0.51353 0.23903 0.51367 0.24261 0.46159 0.10356 0.48858 0.18062 0.49076 0.18055 0.48459 0.16407</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 N N N C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.934523 -0.532296 -0.492901 -0.270113 -0.263004 -0.611447 -0.648392 -0.598200 -0.164993 0.297141 -0.264570 -0.454037 -0.332509 -0.221728 -0.217567 0.140048 0.248033 0.365266 0.307682 0.258756 0.293933 0.289542 0.247439 0.243720 0.434851 0.330797 0.328692 0.351335</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">-1.24561730e+00 -2.98773499e+00 -1.97272428e+00</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">-3.1660 -7.5941 -5.0142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6351</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.5350 -105.0829 -115.4039</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3653 13.1179 3.3388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.4723 -1.0756 -11.3967 -1.3653 13.1179 3.3388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.9989 -27.1759 1.9748 -29.3598 -132.1764 -43.7794 -5.3887 -3.5039 -4.1421 -5.9464</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3421.1732 -1217.1812 -906.8019 193.5777 286.3449 -112.5027 89.3480 119.8072 109.4419 -873.7887 -803.0612 -370.7753 177.3746 123.3651 -10.1009</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">-1211.565252</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.55E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.113E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.272835,-0.7997033,-8.4731317,-1.015066,9.7528414,2.4823227</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H11N3O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2456173 -2.987735 -1.9727243</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.33166649"
                        y3="0.11139583"
                        z3="1.1998669">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000047979 -0.000123647 0.000160322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000043869 0.000112938 -0.000089725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000031272 -0.000001963 -0.000005661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000051445 0.000046464 -0.000009965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010640 0.000028204 0.000015463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000113373 -0.000059692 -0.000092421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006835 -0.000005326 -0.000009283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000026744 0.000008110 0.000006999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000046495 -0.000022882 0.000017362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003472 0.000066352 -0.000039584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013985 0.000023507 -0.000006133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000083990 0.000068718 -0.000012055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008149 -0.000008264 0.000011560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004494 0.000000068 -0.000000012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002883 -0.000001860 0.000000167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000045845 -0.000103222 0.000008408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000060863 -0.000033250 -0.000003843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004251 0.000035830 0.000014688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008873 0.000001668 -0.000000130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007452 -0.000020589 0.000010483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011601 -0.000019865 0.000017973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000316 0.000000084 -0.000005095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000793 0.000004759 0.000004798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003174 0.000000939 -0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012340 0.000002086 0.000003102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000839 0.000001347 -0.000007144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001480 0.000002904 0.000006693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004887 -0.000003417 0.000003192</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.87762655"
                        y3="-1.1884258"
                        z3="2.03086361"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.10876513"
                        y3="1.53669136"
                        z3="1.93229039"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.72762521"
                        y3="2.50460905"
                        z3="-1.34367644"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.2402616"
                        y3="0.79979104"
                        z3="-0.06721035"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.57358119"
                        y3="0.4596329"
                        z3="-0.21304941"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.43753639"
                        y3="2.09370053"
                        z3="-1.35193698"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.75540393"
                        y3="-1.24363718"
                        z3="-1.05053416"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.23402728"
                        y3="-0.48999585"
                        z3="0.25504265"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.99797997"
                        y3="0.3170696"
                        z3="-0.61996146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.59657232"
                        y3="-1.79758445"
                        z3="0.62924343"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38740451"
                        y3="-0.73123781"
                        z3="-0.54929521"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19986002"
                        y3="-0.26526385"
                        z3="-1.10974778"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78202572"
                        y3="-2.35075114"
                        z3="0.09938147"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58716987"
                        y3="-1.5754944"
                        z3="-0.76521681"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.73922768"
                        y3="1.74122074"
                        z3="-1.10909733"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.8775805"
                        y3="-0.31996174"
                        z3="-0.53521715"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.22090248"
                        y3="1.18227463"
                        z3="0.19602068"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.96751306"
                        y3="-2.35237275"
                        z3="1.3330711"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.09763815"
                        y3="-1.12189725"
                        z3="-1.54086065"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.23802"
                        y3="-1.53348774"
                        z3="0.20853181"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.82152767"
                        y3="0.36341206"
                        z3="-1.75527878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.07798268"
                        y3="-3.36679698"
                        z3="0.37917557"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.51935165"
                        y3="-1.9881626"
                        z3="-1.16467616"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.37163081"
                        y3="1.46650167"
                        z3="-1.15193047"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.27244071"
                        y3="3.0539635"
                        z3="-1.65726171"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.44723507"
                        y3="-2.14302377"
                        z3="-1.41688603"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.75232382"
                        y3="-1.0272696"
                        z3="-1.04275072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17899999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28SO1O1O1O1NNNC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s6;s10;s11;s13s14;s4s7s10;s5s8s12;s6;s11;s12;s12;s13;s14;s15;s7;s7;s8;s8;/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-KIMIK2155</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000157100</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-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(C9H11N3O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.33167"
                        y3="0.1114"
                        z3="1.19987"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.87763"
                        y3="-1.18843"
                        z3="2.03086"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.10877"
                        y3="1.53669"
                        z3="1.93229"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.72763"
                        y3="2.50461"
                        z3="-1.34368"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.24026"
                        y3="0.79979"
                        z3="-0.06721"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.57358"
                        y3="0.45963"
                        z3="-0.21305"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.43754"
                        y3="2.0937"
                        z3="-1.35194"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.7554"
                        y3="-1.24364"
                        z3="-1.05053"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.23403"
                        y3="-0.4900"
                        z3="0.25504"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.99798"
                        y3="0.31707"
                        z3="-0.61996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.59657"
                        y3="-1.79758"
                        z3="0.62924"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38741"
                        y3="-0.73124"
                        z3="-0.5493"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19986"
                        y3="-0.26526"
                        z3="-1.10975"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78203"
                        y3="-2.35075"
                        z3="0.09938"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58717"
                        y3="-1.57549"
                        z3="-0.76522"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.73923"
                        y3="1.74122"
                        z3="-1.1091"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.87758"
                        y3="-0.31996"
                        z3="-0.53522"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.2209"
                        y3="1.18228"
                        z3="0.19602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.96751"
                        y3="-2.35237"
                        z3="1.33307"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.09764"
                        y3="-1.1219"
                        z3="-1.54086"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.23802"
                        y3="-1.53349"
                        z3="0.20853"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.82153"
                        y3="0.36341"
                        z3="-1.75528"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.07798"
                        y3="-3.3668"
                        z3="0.37918"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.51935"
                        y3="-1.98816"
                        z3="-1.16468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.37163"
                        y3="1.4665"
                        z3="-1.15193"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.27244"
                        y3="3.05396"
                        z3="-1.65726"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.44724"
                        y3="-2.14302"
                        z3="-1.41689"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.75232"
                        y3="-1.02727"
                        z3="-1.04275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C 9 H 11 N 3 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17899999999986</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/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28SO1O1O1O1NNNC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s6;s10;s11;s13s14;s4s7s10;s5s8s12;s6;s11;s12;s12;s13;s14;s15;s7;s7;s8;s8;/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-32722.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=000157100-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000157100</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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 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">0.000179 0.000050 0.127207 0.032682</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.030048e-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">1354.3137053986</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">464</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">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="-0.331666"
                                 y3="0.111396"
                                 z3="1.199867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.877627"
                                 y3="-1.188426"
                                 z3="2.030864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.108765"
                                 y3="1.536691"
                                 z3="1.93229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.727625"
                                 y3="2.504609"
                                 z3="-1.343676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.240262"
                                 y3="0.799791"
                                 z3="-0.06721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.573581"
                                 y3="0.459633"
                                 z3="-0.213049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.437536"
                                 y3="2.093701"
                                 z3="-1.351937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.755404"
                                 y3="-1.243637"
                                 z3="-1.050534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.234027"
                                 y3="-0.489996"
                                 z3="0.255043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.99798"
                                 y3="0.31707"
                                 z3="-0.619961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.596572"
                                 y3="-1.797584"
                                 z3="0.629243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.387405"
                                 y3="-0.731238"
                                 z3="-0.549295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.19986"
                                 y3="-0.265264"
                                 z3="-1.109748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.782026"
                                 y3="-2.350751"
                                 z3="0.099381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.58717"
                                 y3="-1.575494"
                                 z3="-0.765217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.739228"
                                 y3="1.741221"
                                 z3="-1.109097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.87758"
                                 y3="-0.319962"
                                 z3="-0.535217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.220902"
                                 y3="1.182275"
                                 z3="0.196021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.967513"
                                 y3="-2.352373"
                                 z3="1.333071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.097638"
                                 y3="-1.121897"
                                 z3="-1.540861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.23802"
                                 y3="-1.533488"
                                 z3="0.208532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.821528"
                                 y3="0.363412"
                                 z3="-1.755279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.077983"
                                 y3="-3.366797"
                                 z3="0.379176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.519352"
                                 y3="-1.988163"
                                 z3="-1.164676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.371631"
                                 y3="1.466502"
                                 z3="-1.15193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.272441"
                                 y3="3.053963"
                                 z3="-1.657262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.447235"
                                 y3="-2.143024"
                                 z3="-1.416886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.752324"
                                 y3="-1.02727"
                                 z3="-1.042751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 3 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17899999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28SO1O1O1O1NNNC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s6;s10;s11;s13s14;s4s7s10;s5s8s12;s6;s11;s12;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 1.636511 0.000000 1.617898 2.833219 0.000000 4.642881 6.166350 4.440037 0.000000 4.166113 4.434212 4.648687 7.286098 0.000000 1.913100 2.869773 2.812156 4.894958 2.692241 0.000000 3.321582 4.893399 3.375626 2.326676 5.020610 2.830519 0.000000 5.144888 4.953304 6.182129 8.374426 2.325488 3.704930 6.180234 0.000000 1.925035 2.846125 2.953592 3.708692 5.633404 3.000595 3.145198 6.176228 0.000000 2.963330 4.190764 3.527015 2.416914 6.281259 3.597492 2.475317 6.944739 1.414430 0.000000 2.772710 2.908140 3.965286 4.866267 6.426510 3.981753 4.517802 6.593641 1.407569 2.488654 0.000000 2.827660 3.024181 4.061276 6.104529 2.451435 1.481062 4.074900 2.474108 3.717516 4.509495 4.289303 0.000000 4.236493 5.228917 4.842317 2.819561 7.587927 4.910731 3.640578 8.015419 2.403676 1.422505 2.818267 5.634605 0.000000 4.119261 4.298219 5.179617 5.065560 7.698454 5.192994 5.230307 7.704600 2.425477 2.872186 1.411400 5.455879 2.446596 0.000000 4.697279 5.282263 5.533731 4.209593 8.209621 5.574942 4.871081 8.354045 2.785053 2.475565 2.440558 6.037792 1.409047 1.413085 0.000000 3.503747 5.028928 3.564680 1.270715 6.142159 3.663342 1.370261 7.147940 2.663538 1.527878 3.945291 4.843091 2.481820 4.392275 3.812314 0.000000 3.971158 4.042118 4.872342 7.229145 1.266655 2.453563 5.011290 1.374519 5.175128 5.910600 5.788409 1.545952 7.100932 6.991221 7.573094 6.010520 0.000000 2.392426 3.285005 2.757057 5.348566 2.072052 1.052889 3.208452 3.723258 3.838816 4.383306 4.862134 2.060279 5.760648 6.125431 6.500998 4.206945 2.352872 0.000000 2.788506 2.290465 4.079492 5.818354 6.246427 4.093290 5.220892 6.297829 2.168322 3.464408 1.094934 4.174549 3.912386 2.194186 3.445135 4.828793 5.576390 4.894140 0.000000 3.485866 3.774927 4.804840 6.039337 3.233476 2.130483 4.099130 2.705358 3.837260 4.437654 4.337406 1.104438 5.383601 5.292598 5.755381 4.806808 2.196045 2.888107 4.378208 0.000000 2.706026 2.300137 4.114738 6.585834 3.086940 2.142835 4.769713 2.829573 3.625762 4.696239 3.866632 1.113653 5.737316 5.087307 5.906165 5.317741 2.171167 2.715846 3.494367 1.802634 0.000000 5.103471 6.230982 5.515610 2.439419 8.248179 5.612035 3.822040 8.754601 3.385980 2.148586 3.912324 6.418996 1.094721 3.447754 2.189635 2.579124 7.825076 6.402271 5.005876 6.106443 6.646270 0.000000 4.939339 4.808349 6.050762 6.128979 8.433056 6.052218 6.307595 8.240985 3.419293 3.966807 2.172451 6.138297 3.442565 1.094635 2.185789 5.486262 7.648475 6.986114 2.528449 5.959293 5.625836 4.361561 0.000000 5.790647 6.322850 6.590543 4.840178 9.257859 6.634842 5.775630 9.305291 3.879880 3.459499 3.434692 7.047116 2.170819 2.178902 1.094909 4.651933 8.584147 7.571935 4.357402 6.684047 6.910464 2.523029 2.522232 0.000000 2.714564 4.175506 3.096197 3.274114 4.072766 1.827558 1.043136 5.154862 2.895789 2.686865 4.207215 3.042462 3.969426 5.107128 5.007534 2.129092 3.982897 2.305984 4.748931 3.135311 3.786054 4.377604 6.132284 5.988037 0.000000 4.145700 5.737839 3.915650 2.535361 5.289050 3.496298 1.021069 6.642041 4.140194 3.397655 5.524395 4.757112 4.459464 6.212467 5.763249 2.043341 5.464891 3.626932 6.217209 4.802981 5.552325 4.454738 7.296870 6.610743 1.786119 0.000000 5.372868 5.053745 6.601485 8.548945 3.244168 4.059672 6.466455 1.018862 6.148543 6.944635 6.390115 2.643625 7.880252 7.389481 8.080744 7.311253 2.103664 4.314585 6.076643 2.564893 2.809653 8.646917 7.832775 8.971470 5.450636 7.024372 0.000000 5.975737 5.765046 6.875647 9.190988 2.564403 4.512336 6.939051 1.020159 7.126151 7.877386 7.575963 3.413768 8.984806 8.711555 9.359686 7.987008 2.067012 4.345985 7.249596 3.689688 3.764611 9.700533 9.244976 10.317243 5.931499 7.302868 1.757311 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H11N3O4S</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="-0.310558"
                                 y3="-0.323054"
                                 z3="1.211537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.941231"
                                 y3="-1.803125"
                                 z3="1.511218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.085936"
                                 y3="0.745652"
                                 z3="2.405273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.957233"
                                 y3="2.656494"
                                 z3="-0.202741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.11954"
                                 y3="0.949804"
                                 z3="0.103393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.460395"
                                 y3="0.554374"
                                 z3="-0.040641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.659805"
                                 y3="2.384376"
                                 z3="-0.450127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.640486"
                                 y3="-0.596255"
                                 z3="-1.553777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.286609"
                                 y3="-0.632144"
                                 z3="0.182323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.122381"
                                 y3="0.391481"
                                 z3="-0.321948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.587917"
                                 y3="-2.003971"
                                 z3="0.089828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.289807"
                                 y3="-0.404485"
                                 z3="-0.806285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.331598"
                                 y3="-0.040762"
                                 z3="-0.933897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.783865"
                                 y3="-2.394168"
                                 z3="-0.550097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6592"
                                 y3="-1.405919"
                                 z3="-1.054045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.934612"
                                 y3="1.907479"
                                 z3="-0.291854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.765306"
                                 y3="0.047041"
                                 z3="-0.71144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.107414"
                                 y3="1.11951"
                                 z3="0.568096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.903975"
                                 y3="-2.738277"
                                 z3="0.527889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.956991"
                                 y3="-0.438889"
                                 z3="-1.858821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.20739"
                                 y3="-1.426558"
                                 z3="-0.371777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.007139"
                                 y3="0.742776"
                                 z3="-1.291845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.032823"
                                 y3="-3.456992"
                                 z3="-0.631641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.599347"
                                 y3="-1.697847"
                                 z3="-1.533343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.177893"
                                 y3="1.766314"
                                 z3="-0.51641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.541183"
                                 y3="3.397595"
                                 z3="-0.406531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.339671"
                                 y3="-1.325489"
                                 z3="-2.198608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.629275"
                                 y3="-0.348643"
                                 z3="-1.512434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 11 N 3 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.17899999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28SO1O1O1O1NNNC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s6;s10;s11;s13s14;s4s7s10;s5s8s12;s6;s11;s12;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6396844 0.2631234 0.2335372</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= 8256 NPrTT= 42005 LenC2= 7356 LenP2D= 23641.</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= 200 RedAO= T EigKep= 7.40D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 193 193 193 193 194 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">-1210.84915877716</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1209.66396911945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.185189657710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1210.60986513615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.945896016702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.16480880529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.445056330860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.49018778641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.325378981118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.38072180002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.109465986392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.48761370446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106891904444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56347631419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075862609726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56458622951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001109915318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56497065823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000384428728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56509636777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125709538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56510253672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006168949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522208087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119544155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522069876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001382116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522250404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001805279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522246862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522253579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522254180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522254263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522254276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522254278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1211.56522254279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1211.56522254</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">1.206785547619e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.556265759796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.783601284236e+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=206217784.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      142534 IEndB=      142534 NGot=  2818572288 MDV=  2616414705</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2616414705 LenY=  2616374264</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=  20100 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= 2818571804 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=206083709.</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= 20100 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= 1.02D-14 1.15D-09 XBig12= 4.08D+02 9.17D+00.</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= 1.02D-14 1.15D-09 XBig12= 2.25D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 5.99D-01 9.35D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 5.08D-04 2.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.47D-07 3.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 1.91D-11 4.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 2.55D-15 4.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 425 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 157.58 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">195.400 -4.852 164.297 -11.837 10.530 113.052</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">343.646 15.559 392.870 -29.818 35.683 243.438</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">PT1444S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T05:53:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-88.31453 -18.78542 -18.78413 -18.77246 -18.73432 -14.05812 -14.05540 -14.01123 -10.04309 -10.01239 -9.98149 -9.97240 -9.95942 -9.94584 -9.94255 -9.93964 -9.93650 -7.90574 -5.92565 -5.92399 -5.92276 -0.99336 -0.98500 -0.94687 -0.89940 -0.86579 -0.85468 -0.82611 -0.81612 -0.72921 -0.71959 -0.68586 -0.64046 -0.60095 -0.57373 -0.56653 -0.54312 -0.53208 -0.51012 -0.49499 -0.47327 -0.46592 -0.45640 -0.44368 -0.43347 -0.42517 -0.42357 -0.41081 -0.40552 -0.37916 -0.37321 -0.36580 -0.36033 -0.35373 -0.34281 -0.33491 -0.28821 -0.27173 -0.26810 -0.26582 -0.26143 -0.25900 -0.25436 -0.24924 -0.24524 -0.22526 -0.20668</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.11268 -0.10104 -0.07783 -0.05555 -0.04694 -0.02368 -0.00661 -0.00194 0.02278 0.05761 0.07312 0.07593 0.09073 0.10034 0.10172 0.11437 0.12274 0.12514 0.13945 0.14817 0.15663 0.16849 0.17771 0.18729 0.20894 0.21524 0.22484 0.23270 0.24222 0.24446 0.25786 0.25940 0.27180 0.28842 0.30627 0.31370 0.31867 0.32549 0.33277 0.33910 0.34659 0.35534 0.36145 0.36967 0.38187 0.38451 0.39264 0.39951 0.41074 0.41754 0.43141 0.43777 0.45263 0.45901 0.46342 0.47178 0.47989 0.49317 0.50602 0.51961 0.55420 0.56296 0.56734 0.57905 0.58256 0.59060 0.61821 0.61857 0.64906 0.66698 0.67835 0.69257 0.69426 0.73155 0.73615 0.74868 0.76759 0.77496 0.78586 0.80899 0.82476 0.83307 0.83384 0.85364 0.87045 0.88255 0.89227 0.91018 0.91333 0.94593 0.96446 0.99051 1.00002 1.00498 1.03516 1.03890 1.07110 1.08531 1.12021 1.13081 1.15329 1.20617 1.22292 1.26230 1.29362 1.32460 1.37129 1.43032 1.45344 1.57226 1.65035 1.68781 5.06197 5.08627 5.12019 7.36825 22.24230 22.35889 22.49258 22.54359 22.54586 22.55206 22.63796 22.66150 22.75216 31.40586 31.43670 31.47883 41.41089 41.43328 41.50631 41.55628 191.60954</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 N N N C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.934666 -0.532276 -0.492925 -0.270074 -0.263048 -0.611489 -0.648369 -0.598215 -0.165073 0.297185 -0.264624 -0.454104 -0.332476 -0.221693 -0.217576 0.139944 0.248150 0.365266 0.307717 0.258769 0.293929 0.289519 0.247433 0.243716 0.434845 0.330794 0.328684 0.351327</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O O N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.934666 -0.532276 -0.492925 -0.270074 -0.263048 -0.246223 0.117269 0.081795 -0.165073 0.297185 0.043092 0.098594 -0.042957 0.025740 0.026140 0.139944 0.248150</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">-1.22315836e+00 -2.05064374e+00 -2.94416779e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95399662e+02 -4.85191352e+00 1.64296774e+02 -1.18372309e+01 1.05296020e+01 1.13052474e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9795 -2.6301 -0.0019 -0.0015 0.0010 5.0633 19.0663 35.4548 46.6717</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">18.5201 35.4278 46.5901 67.2120 100.5380 114.4564 131.2538 143.4632 184.0778 204.8518 218.3981 237.6107 254.8740 287.9053 311.4689 369.4193 377.9396 411.2272 423.1489 449.0402 476.4686 487.7732 525.4440 540.2313 545.9978 596.9721 616.7120 625.3078 640.0276 643.6421 703.4321 744.1599 753.3976 790.7647 802.7924 807.4780 906.1342 913.5698 957.2785 974.1736 980.7872 984.7414 1003.0037 1007.9211 1036.8935 1056.9438 1093.8928 1106.4340 1127.5213 1150.9205 1175.2285 1219.1532 1257.3955 1262.8228 1317.2122 1362.4201 1368.0395 1379.4507 1417.7828 1449.4126 1450.2774 1557.6627 1596.2231 1599.8727 1610.9271 1656.3368 1678.4629 2930.6522 3042.0565 3115.3765 3141.8514 3151.5888 3162.4761 3174.5575 3181.1814 3518.8330 3588.3422 3669.3001</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.4939 5.5001 5.9418 7.1518 5.4953 5.6962 6.8362 5.7961 4.9231 6.6574 6.7185 5.8503 8.1470 7.0689 6.2380 5.1819 6.8631 4.2588 7.6682 2.4955 1.9271 3.6026 4.7965 3.8020 1.4154 4.3615 1.5834 4.4006 5.5240 1.6010 2.7638 4.6618 3.0078 1.4838 10.0132 3.1583 1.3769 1.6315 3.4487 3.2458 3.0464 1.3934 1.5286 1.3591 2.7145 2.0252 2.4870 2.1516 2.2386 1.5841 1.0618 1.0986 1.4356 1.1532 1.6893 3.2600 5.9567 2.3013 2.3601 1.2290 1.9160 6.0342 6.8106 1.4282 6.3046 3.4841 1.1822 1.0661 1.0931 1.0767 1.0862 1.0900 1.0941 1.1007 1.0717 1.0452 1.0835 1.1045</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0011 0.0041 0.0076 0.0190 0.0327 0.0440 0.0694 0.0703 0.0983 0.1646 0.1888 0.1946 0.3118 0.3452 0.3566 0.4167 0.5776 0.4243 0.8090 0.2965 0.2578 0.5050 0.7802 0.6538 0.2486 0.9158 0.3548 1.0138 1.3332 0.3908 0.8058 1.5210 1.0059 0.5467 3.8022 1.2133 0.6661 0.8023 1.8620 1.8149 1.7266 0.7961 0.9060 0.8135 1.7195 1.3330 1.7534 1.5519 1.6768 1.2363 0.8640 0.9621 1.3373 1.0835 1.7269 3.5652 6.5683 2.5801 2.7951 1.5213 2.3743 8.6261 10.2241 2.1538 9.6396 5.6317 1.9622 5.3949 5.9599 6.1567 6.3175 6.3790 6.4473 6.5355 6.3901 7.6248 8.2195 8.7615</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.8231 0.4869 3.5670 6.5730 3.5727 1.6491 6.2001 7.2415 1.7518 15.0376 0.9880 20.5049 1.6907 5.7000 21.1764 26.3803 19.8769 6.8095 54.7765 9.9548 29.3206 9.9500 30.8004 8.4150 144.5515 14.0725 25.7500 23.4668 29.6290 115.8856 68.1455 8.4267 47.2775 50.5534 61.7125 74.2993 3.7443 142.3022 82.1552 16.6363 4.7007 4.9006 24.7100 1.8606 4.1758 1.4462 18.4866 15.0300 1.4013 7.6435 2.1209 3.6637 2.8477 44.5373 245.9388 133.9983 4.9803 83.9214 19.6212 11.4525 1.5498 8.0124 37.3725 74.4526 188.8164 270.8756 104.4095 40.1409 12.9541 557.8462 9.8178 2.4314 4.2438 27.6286 192.3578 58.7162 64.6956 36.0721</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.03 0.00 0.11 0.06 0.00 0.17 0.08 0.02 0.09 -0.04 -0.01 -0.09 -0.03 -0.05 -0.08 -0.01 -0.03 0.15 -0.06 0.00 0.07 0.17 0.10 -0.29 -0.02 0.00 0.03 -0.06 0.00 -0.03 -0.03 0.00 0.02 0.06 -0.05 0.10 -0.10 -0.01 -0.11 -0.07 0.00 -0.06 -0.10 -0.01 -0.13 -0.05 0.00 -0.02 0.06 0.01 -0.10 -0.05 -0.08 0.15 0.00 0.00 0.07 0.19 -0.12 0.14 -0.03 -0.03 0.17 -0.12 -0.01 -0.16 -0.07 0.00 -0.07 -0.14 -0.01 -0.19 -0.06 0.00 0.13 -0.05 0.00 0.08 0.25 0.16 -0.31 0.17 0.13 -0.41 0.02 -0.09 -0.01 0.06 -0.10 -0.03 0.00 -0.10 0.00 -0.11 0.05 -0.13 0.02 0.15 0.01 -0.03 -0.09 0.03 -0.10 -0.08 -0.09 -0.09 0.26 -0.06 0.04 -0.03 0.00 0.00 0.00 -0.01 0.11 -0.02 0.05 -0.11 -0.08 0.10 0.05 0.04 0.05 0.16 0.03 0.11 0.13 0.05 0.11 -0.07 -0.01 -0.08 -0.05 0.12 0.01 0.03 -0.05 0.05 0.14 -0.04 0.05 -0.08 -0.23 0.11 -0.24 -0.04 0.21 0.02 0.07 0.04 0.22 0.04 0.15 0.16 0.09 0.16 -0.07 -0.11 -0.06 -0.14 -0.08 -0.15 -0.14 0.24 -0.07 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                  <atom elementType="O"
                        id="a5"
                        x3="-4.240262"
                        y3="0.799791"
                        z3="-0.06721"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.573581"
                        y3="0.459633"
                        z3="-0.213049"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.437536"
                        y3="2.093701"
                        z3="-1.351937"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.755404"
                        y3="-1.243637"
                        z3="-1.050534"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.234027"
                        y3="-0.489996"
                        z3="0.255043"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.99798"
                        y3="0.31707"
                        z3="-0.619961"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.596572"
                        y3="-1.797584"
                        z3="0.629243"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.387405"
                        y3="-0.731238"
                        z3="-0.549295"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19986"
                        y3="-0.265264"
                        z3="-1.109748"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.782026"
                        y3="-2.350751"
                        z3="0.099381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.58717"
                        y3="-1.575494"
                        z3="-0.765217"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.739228"
                        y3="1.741221"
                        z3="-1.109097"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.87758"
                        y3="-0.319962"
                        z3="-0.535217"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.220902"
                        y3="1.182275"
                        z3="0.196021"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.967513"
                        y3="-2.352373"
                        z3="1.333071"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.097638"
                        y3="-1.121897"
                        z3="-1.540861"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.23802"
                        y3="-1.533488"
                        z3="0.208532"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.821528"
                        y3="0.363412"
                        z3="-1.755279"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.077983"
                        y3="-3.366797"
                        z3="0.379176"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.519352"
                        y3="-1.988163"
                        z3="-1.164676"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.371631"
                        y3="1.466502"
                        z3="-1.15193"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.272441"
                        y3="3.053963"
                        z3="-1.657262"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.447235"
                        y3="-2.143024"
                        z3="-1.416886"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.752324"
                        y3="-1.02727"
                        z3="-1.042751"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.17899999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H11N3O4S/c10-8(13)5-12-17(15,16)7-4-2-1-3-6(7)9(11)14/h1-4,12H,5,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,5,4,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:28SO1O1O1O1NNNC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s1;s9;s9;s6;s10;s11;s13s14;s4s7s10;s5s8s12;s6;s11;s12;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
